data_17875 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Mono-O-GalNAc glycosylated Mucin sequence based on MUC2 Mucin glycoprotein tandem repeat ; _BMRB_accession_number 17875 _BMRB_flat_file_name bmr17875.str _Entry_type original _Submission_date 2011-08-18 _Accession_date 2011-08-18 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Borgert Andrew J. . 2 Heimburg-Molinaro Jamie . . 3 Lasanajak Yi . . 4 Ju Tongzhong . . 5 Liu Mian . . 6 Thompson Pamela . . 7 Ragupathi Govind . . 8 Barany George . . 9 Cummings Richard . . 10 Smith David . . 11 Live David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 54 "13C chemical shifts" 42 "15N chemical shifts" 6 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-29 update BMRB 'update entry citation' 2012-03-27 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17868 'Mucin sequence based on MUC2 Mucin glycoprotein tandem repeat' 17869 'Tri-O-GalNAc glycosylated Mucin sequence based on MUC2 Mucin glycoprotein tandem repeat' 17870 'Di-O-GalNAc glycosylated Mucin sequence based on MUC2 Mucin glycoprotein tandem repeat' 17872 'Mucin sequence based on MUC2 Mucin glycoprotein tandem repeat' 17873 'Mono-O-GalNAc glycosylated Mucin sequence based on MUC2 Mucin glycoprotein tandem repeat' 17874 'Mono-O-GalNAc glycosylated Mucin sequence based on MUC2 Mucin glycoprotein tandem repeat' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Deciphering structural elements of mucin glycoprotein recognition.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22444368 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Borgert Andrew . . 2 Heimburg-Molinaro Jamie . . 3 Song Xuezheng . . 4 Lasanajak Yi . . 5 Ju Tongzhong . . 6 Liu Mian . . 7 Thompson Pamela . . 8 Ragupathi Govind . . 9 Barany George . . 10 Smith David F. . 11 Cummings Richard D. . 12 Live David . . stop_ _Journal_abbreviation 'ACS Chem. Biol.' _Journal_name_full 'ACS chemical biology' _Journal_volume 7 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1031 _Page_last 1039 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MUC2_Mucin_Domain_Peptide _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MUC2_Mucin_Domain_Peptide $MUC2_Mucin_Domain_Peptide 'SUGAR (N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE)' $A2G stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MUC2_Mucin_Domain_Peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MUC2_Mucin_Domain_Peptide _Molecular_mass 781.948 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 9 _Mol_residue_sequence XPTTTPLKX loop_ _Residue_seq_code _Residue_label 1 ACE 2 PRO 3 THR 4 THR 5 THR 6 PRO 7 LEU 8 LYS 9 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'ACETYL GROUP' _BMRB_code . _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 29 12:02:36 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'AMINO GROUP' _BMRB_code . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 29 11:58:40 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ ############# # Ligands # ############# save_A2G _Saveframe_category ligand _Mol_type "non-polymer (SACCHARIDE)" _Name_common "A2G (N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE)" _BMRB_code . _PDB_code A2G _Molecular_mass 221.208 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 29 11:54:33 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O O O . 0 . ? C1 C1 C . 0 . ? O1 O1 O . 0 . ? C2 C2 C . 0 . ? N2 N2 N . 0 . ? C3 C3 C . 0 . ? O3 O3 O . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? O6 O6 O . 0 . ? C7 C7 C . 0 . ? O7 O7 O . 0 . ? C8 C8 C . 0 . ? H1 H1 H . 0 . ? HO1 HO1 H . 0 . ? H2 H2 H . 0 . ? HN2 HN2 H . 0 . ? H3 H3 H . 0 . ? HO3 HO3 H . 0 . ? H4 H4 H . 0 . ? HO4 HO4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H8 H8 H . 0 . ? H8A H8A H . 0 . ? H8B H8B H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING O C5 ? ? SING C1 O ? ? SING C1 C2 ? ? SING C1 H1 ? ? SING O1 C1 ? ? SING O1 HO1 ? ? SING C2 C3 ? ? SING C2 H2 ? ? SING N2 C2 ? ? SING N2 HN2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING O3 HO3 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING O4 HO4 ? ? SING C5 C4 ? ? SING C5 C6 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H6 ? ? SING C7 N2 ? ? DOUB O7 C7 ? ? SING C8 C7 ? ? SING C8 H8 ? ? SING C8 H8A ? ? SING C8 H8B ? ? SING C6 H14 ? ? SING O6 H15 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MUC2_Mucin_Domain_Peptide human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $MUC2_Mucin_Domain_Peptide 'chemical synthesis' . . . . . 'Synthesized via solid phase peptide synthesis' $A2G 'obtained from a vendor' . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_h2o _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MUC2_Mucin_Domain_Peptide . mM 2 10 'natural abundance' $A2G . mM 2 10 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ save_sample_d2o _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MUC2_Mucin_Domain_Peptide . mM 2 10 'natural abundance' $A2G . mM 2 10 'natural abundance' D2O 100 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'University of Minnesota 600' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details 'University of Minnesota 800' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details 'Univeristy of Georgia 900' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_h2o save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_d2o save_ save_3D_TOCSY-NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TOCSY-NOESY' _Sample_label $sample_h2o save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_h2o save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_h2o save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_h2o save_ save_2D_1H-1H_COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_h2o save_ save_2D_1H-1H_COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_d2o save_ save_2D_1H-13C_HMBC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMBC' _Sample_label $sample_h2o save_ ####################### # Sample conditions # ####################### save_sample_conditions_all _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 273 . K pH 4.5 . pH pressure 1 . atm 'ionic strength' 0 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 internal indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H COSY' '2D 1H-13C HMBC' stop_ loop_ _Sample_label $sample_h2o $sample_d2o stop_ _Sample_conditions_label $sample_conditions_all _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MUC2_Mucin_Domain_Peptide _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 PRO HA H 4.54 .005 1 2 2 2 PRO HB2 H 2.31 .005 2 3 2 2 PRO HB3 H 1.95 .005 2 4 2 2 PRO HG2 H 1.99 .005 2 5 2 2 PRO HG3 H 1.99 .005 2 6 2 2 PRO HD2 H 3.63 .005 2 7 2 2 PRO HD3 H 3.63 .005 2 8 2 2 PRO C C 177.71 .005 1 9 2 2 PRO CA C 62.66 .005 1 10 2 2 PRO CB C 32.63 .005 1 11 2 2 PRO CG C 27.22 .005 1 12 2 2 PRO CD C 51.50 .005 1 13 3 3 THR H H 8.50 .005 1 14 3 3 THR HA H 4.62 .005 1 15 3 3 THR HB H 4.32 .005 1 16 3 3 THR HG2 H 1.30 .005 1 17 3 3 THR C C 174.71 .005 1 18 3 3 THR CA C 59.90 .005 1 19 3 3 THR CB C 79.34 .005 1 20 3 3 THR CG2 C 20.93 .005 1 21 3 3 THR N N 113.52 .005 1 22 4 4 THR H H 8.29 .005 1 23 4 4 THR HA H 4.42 .005 1 24 4 4 THR HB H 4.19 .005 1 25 4 4 THR HG2 H 1.18 .005 1 26 4 4 THR C C 174.23 .005 1 27 4 4 THR CA C 61.33 .005 1 28 4 4 THR CB C 70.33 .005 1 29 4 4 THR CG2 C 21.68 .005 1 30 4 4 THR N N 114.29 .005 1 31 5 5 THR H H 8.18 .005 1 32 5 5 THR HA H 4.56 .005 1 33 5 5 THR HB H 4.10 .005 1 34 5 5 THR HG2 H 1.25 .005 1 35 5 5 THR C C 172.65 .005 1 36 5 5 THR CA C 60.03 .005 1 37 5 5 THR CB C 70.06 .005 1 38 5 5 THR CG2 C 21.38 .005 1 39 5 5 THR N N 118.81 .005 1 40 6 6 PRO HA H 4.40 .005 1 41 6 6 PRO HB2 H 2.30 .005 2 42 6 6 PRO HB3 H 1.87 .005 2 43 6 6 PRO HG2 H 2.00 .005 2 44 6 6 PRO HG3 H 2.00 .005 2 45 6 6 PRO HD2 H 3.86 .005 2 46 6 6 PRO HD3 H 3.71 .005 2 47 6 6 PRO C C 176.82 .005 1 48 6 6 PRO CA C 63.19 .005 1 49 6 6 PRO CB C 32.15 .005 1 50 6 6 PRO CG C 27.32 .005 1 51 6 6 PRO CD C 51.33 .005 1 52 7 7 LEU H H 8.32 .005 1 53 7 7 LEU HA H 4.27 .005 1 54 7 7 LEU HB2 H 1.63 .005 2 55 7 7 LEU HB3 H 1.55 .005 2 56 7 7 LEU HG H 1.65 .005 1 57 7 7 LEU HD1 H 0.92 .005 2 58 7 7 LEU HD2 H 0.87 .005 2 59 7 7 LEU C C 177.45 .005 1 60 7 7 LEU CA C 55.41 .005 1 61 7 7 LEU CB C 42.27 .005 1 62 7 7 LEU CG C 27.06 .005 1 63 7 7 LEU CD1 C 24.84 .005 2 64 7 7 LEU CD2 C 23.44 .005 2 65 7 7 LEU N N 122.91 .005 1 66 8 8 LYS H H 8.25 .005 1 67 8 8 LYS HA H 4.27 .005 1 68 8 8 LYS HB2 H 1.81 .005 2 69 8 8 LYS HB3 H 1.74 .005 2 70 8 8 LYS HG2 H 1.43 .005 2 71 8 8 LYS HG3 H 1.38 .005 2 72 8 8 LYS HD2 H 1.66 .005 2 73 8 8 LYS HD3 H 1.66 .005 2 74 8 8 LYS HE2 H 2.97 .005 2 75 8 8 LYS HE3 H 2.97 .005 2 76 8 8 LYS C C 179.09 .005 1 77 8 8 LYS CA C 55.96 .005 1 78 8 8 LYS CB C 33.16 .005 1 79 8 8 LYS CG C 24.73 .005 1 80 8 8 LYS CD C 29.10 .005 1 81 8 8 LYS CE C 42.17 .005 1 82 8 8 LYS N N 122.84 .005 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H COSY' '2D 1H-13C HMBC' stop_ loop_ _Sample_label $sample_h2o $sample_d2o stop_ _Sample_conditions_label $sample_conditions_all _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'SUGAR (N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE)' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 10 1 A2G H1 H 4.91 .005 1 2 10 1 A2G H2 H 4.07 .005 1 3 10 1 A2G H3 H 3.89 .005 1 4 10 1 A2G H4 H 3.97 .005 1 5 10 1 A2G H5 H 4.02 .005 1 6 10 1 A2G H6 H 3.75 .005 2 7 10 1 A2G H8 H 2.01 .005 2 8 10 1 A2G H8A H 2.01 .005 2 9 10 1 A2G H8B H 2.01 .005 2 10 10 1 A2G H14 H 3.75 .005 2 11 10 1 A2G HN2 H 7.62 .005 1 12 10 1 A2G C1 C 101.65 .005 1 13 10 1 A2G C2 C 52.59 .005 1 14 10 1 A2G C3 C 70.87 .005 1 15 10 1 A2G C4 C 71.36 .005 1 16 10 1 A2G C5 C 74.06 .005 1 17 10 1 A2G C6 C 64.12 .005 1 18 10 1 A2G C7 C 176.82 .005 1 19 10 1 A2G C8 C 24.97 .005 1 20 10 1 A2G N2 N 122.65 .005 1 stop_ save_