data_2718 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; A 1H-NMR study of human interleukin-1beta Sequence-specific assignment of aromatic residues using site-directed mutant proteins ; _BMRB_accession_number 2718 _BMRB_flat_file_name bmr2718.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-13 _Entry_origination BMRB _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 Gronenborn Angela M. . 2 Clore G. Marius . 3 Schmeissner Ursula . . 4 Wingfield Paul . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 21 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-17 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-13 revision BMRB 'Link to the Protein Data Bank added' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Gronenborn, Angela M., Clore, G. Marius, Schmeissner, Ursula, Wingfield, Paul, "A 1H-NMR study of human interleukin-1beta Sequence-specific assignment of aromatic residues using site-directed mutant proteins," Eur. J. Biochem. 161, 37-43 (1986). ; _Citation_title ; A 1H-NMR study of human interleukin-1beta Sequence-specific assignment of aromatic residues using site-directed mutant proteins ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gronenborn Angela M. . 2 Clore G. Marius . 3 Schmeissner Ursula . . 4 Wingfield Paul . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 161 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 37 _Page_last 43 _Year 1986 _Details . save_ ################################## # Molecular system description # ################################## save_system_interleukin_1-beta _Saveframe_category molecular_system _Mol_system_name 'interleukin 1-beta' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'interleukin 1-beta' $interleukin_1-beta stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_interleukin_1-beta _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'interleukin 1-beta' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 153 _Mol_residue_sequence ; APVRSLNCTLRDSQQKSLVM SGPYELKALHLQGQDMEQQV VFSMSFVQGEESNDKIPVAL GLKEKNLYLSCVLKDDKPTL QLESVDPKNYPKKKMEKRFV FNKIEINNKLEFESAQFPNW YISTSQAENMPVFLGGTKGG QDITDFTMQFVSS ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PRO 3 VAL 4 ARG 5 SER 6 LEU 7 ASN 8 CYS 9 THR 10 LEU 11 ARG 12 ASP 13 SER 14 GLN 15 GLN 16 LYS 17 SER 18 LEU 19 VAL 20 MET 21 SER 22 GLY 23 PRO 24 TYR 25 GLU 26 LEU 27 LYS 28 ALA 29 LEU 30 HIS 31 LEU 32 GLN 33 GLY 34 GLN 35 ASP 36 MET 37 GLU 38 GLN 39 GLN 40 VAL 41 VAL 42 PHE 43 SER 44 MET 45 SER 46 PHE 47 VAL 48 GLN 49 GLY 50 GLU 51 GLU 52 SER 53 ASN 54 ASP 55 LYS 56 ILE 57 PRO 58 VAL 59 ALA 60 LEU 61 GLY 62 LEU 63 LYS 64 GLU 65 LYS 66 ASN 67 LEU 68 TYR 69 LEU 70 SER 71 CYS 72 VAL 73 LEU 74 LYS 75 ASP 76 ASP 77 LYS 78 PRO 79 THR 80 LEU 81 GLN 82 LEU 83 GLU 84 SER 85 VAL 86 ASP 87 PRO 88 LYS 89 ASN 90 TYR 91 PRO 92 LYS 93 LYS 94 LYS 95 MET 96 GLU 97 LYS 98 ARG 99 PHE 100 VAL 101 PHE 102 ASN 103 LYS 104 ILE 105 GLU 106 ILE 107 ASN 108 ASN 109 LYS 110 LEU 111 GLU 112 PHE 113 GLU 114 SER 115 ALA 116 GLN 117 PHE 118 PRO 119 ASN 120 TRP 121 TYR 122 ILE 123 SER 124 THR 125 SER 126 GLN 127 ALA 128 GLU 129 ASN 130 MET 131 PRO 132 VAL 133 PHE 134 LEU 135 GLY 136 GLY 137 THR 138 LYS 139 GLY 140 GLY 141 GLN 142 ASP 143 ILE 144 THR 145 ASP 146 PHE 147 THR 148 MET 149 GLN 150 PHE 151 VAL 152 SER 153 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-23 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 1061 "interleukin 1-beta" 100.00 153 100.00 100.00 1.69e-107 BMRB 1062 "interleukin 1-beta" 99.35 152 100.00 100.00 1.30e-106 BMRB 2719 "interleukin 1-beta" 100.00 153 100.00 100.00 1.69e-107 BMRB 434 "interleukin 1-beta" 100.00 153 100.00 100.00 1.69e-107 BMRB 435 "interleukin 1-beta" 99.35 152 100.00 100.00 1.30e-106 PDB 1HIB "The Structure Of An Interleukin-1 Beta Mutant With Reduced Bioactivity Shows Multiple Subtle Changes In Conformation That Affec" 100.00 153 99.35 99.35 2.02e-106 PDB 1I1B "Crystal Structure Of Recombinant Human Interleukin-1beta At 2.0 Angstroms Resolution" 100.00 153 100.00 100.00 1.69e-107 PDB 1IOB "Interleukin-1 Beta From Joint X-ray And Nmr Refinement" 100.00 153 100.00 100.00 1.69e-107 PDB 1ITB "Type-1 Interleukin-1 Receptor Complexed With Interleukin-1 Beta" 100.00 153 100.00 100.00 1.69e-107 PDB 1L2H "Crystal Structure Of Interleukin 1-Beta F42wW120F MUTANT" 100.00 153 98.69 100.00 4.16e-105 PDB 1S0L "Interleukin 1 Beta Mutant F42w" 100.00 153 99.35 100.00 9.70e-107 PDB 1T4Q "Interleukin 1 Beta F101w" 100.00 153 99.35 100.00 9.70e-107 PDB 1TOO "Interleukin 1b Mutant F146w" 100.00 153 99.35 100.00 9.70e-107 PDB 1TP0 "Triple Mutation In Interleukin 1 Beta Cavity:replacement Of Phenylalanines With Tryptophan" 100.00 153 98.04 100.00 9.95e-106 PDB 1TWE "Interleukin 1 Beta Mutant F101y" 100.00 153 99.35 100.00 4.32e-107 PDB 1TWM "Interleukin-1 Beta Mutant F146y" 100.00 153 99.35 100.00 4.32e-107 PDB 21BI "Interleukin-1 Beta (Il-1 Beta) (Mutant With Cys 71 Replaced By Ala) (C71a)" 100.00 153 99.35 99.35 1.64e-106 PDB 2I1B "Crystallographic Refinement Of Interleukin-1 Beta At 2.0 Angstroms Resolution" 100.00 153 100.00 100.00 1.69e-107 PDB 2KH2 "Solution Structure Of A Scfv-Il-1b Complex" 100.00 153 100.00 100.00 1.69e-107 PDB 2NVH "Determination Of Solvent Content In Cavities In Interleukin- 1 Using Experimentally-Phased Electron Density" 100.00 153 100.00 100.00 1.69e-107 PDB 31BI "Interleukin-1 Beta (Il-1 Beta) (Mutant With Cys 71 Replaced By Ser) (C71s)" 100.00 153 99.35 99.35 2.89e-106 PDB 3O4O "Crystal Structure Of An Interleukin-1 Receptor Complex" 100.00 158 100.00 100.00 2.43e-107 PDB 41BI "Interleukin-1 Beta (Il-1 Beta) (Mutant With Cys 8 Replaced By Ala (C8a)" 100.00 153 99.35 99.35 1.64e-106 PDB 4DEP "Structure Of The Il-1b Signaling Complex" 100.00 158 100.00 100.00 2.43e-107 PDB 4G6J "Crystal Structure Of Human Il-1beta In Complex With The Therapeutic Antibody Binding Fragment Of Canakinumab" 100.00 158 100.00 100.00 1.81e-107 PDB 4G6M "Crystal Strucure Of Human Il-1beta In Complex With Therapeutic Antibody Binding Fragment Of Gevokizumab" 98.04 150 100.00 100.00 2.18e-105 PDB 4I1B "Functional Implications Of Interleukin-1beta Based On The Three-Dimensional Structure" 100.00 153 100.00 100.00 1.69e-107 PDB 5BVP "The Molecular Mode Of Action And Species Specificity Of Canakinumab, A Human Monoclonal Antibody Neutralizing Il-1beta" 100.00 153 100.00 100.00 1.69e-107 PDB 5I1B "A Comparison Of The High Resolution Structures Of Human And Murine Interleukin-1b" 100.00 153 100.00 100.00 1.69e-107 PDB 6I1B "High-Resolution Three-Dimensional Structure Of Interleukin- 1 Beta In Solution By Three-And Four-Dimensional Nuclear Magnetic R" 100.00 153 100.00 100.00 1.69e-107 PDB 7I1B "High-Resolution Three-Dimensional Structure Of Interleukin- 1 Beta In Solution By Three-And Four-Dimensional Nuclear Magnetic R" 100.00 153 100.00 100.00 1.69e-107 PDB 9ILB "Human Interleukin-1 Beta" 100.00 153 100.00 100.00 1.69e-107 DBJ BAG70308 "interleukin-1 beta precursor [Homo sapiens]" 100.00 153 100.00 100.00 1.69e-107 DBJ BAG73311 "interleukin 1 beta [synthetic construct]" 100.00 269 100.00 100.00 2.39e-105 EMBL CAA26372 "unnamed protein product [Homo sapiens]" 100.00 269 100.00 100.00 2.39e-105 EMBL CAA28185 "prointerleukin-1-beta [Homo sapiens]" 100.00 269 100.00 100.00 2.39e-105 EMBL CAA39567 "prointerleukin-1 beta [Homo sapiens]" 100.00 269 100.00 100.00 2.39e-105 EMBL CAG28607 "IL1B [Homo sapiens]" 100.00 269 100.00 100.00 2.91e-105 GB AAA36106 "interleukin 1 precursor polypeptide [Homo sapiens]" 100.00 269 100.00 100.00 2.91e-105 GB AAA59135 "interleukin 1-beta [Homo sapiens]" 100.00 269 100.00 100.00 2.39e-105 GB AAA59136 "interleukin 1 precursor [Homo sapiens]" 100.00 269 98.69 98.69 2.86e-103 GB AAA72561 "interleukin 1-beta [synthetic construct]" 100.00 154 99.35 99.35 1.66e-106 GB AAA72849 "growth hormone:interleukin 1-beta fusion protein [synthetic construct]" 100.00 179 100.00 100.00 3.43e-107 PRF 1107273B "interleukin 1beta" 100.00 269 100.00 100.00 2.39e-105 REF NP_000567 "interleukin-1 beta proprotein [Homo sapiens]" 100.00 269 100.00 100.00 2.39e-105 REF XP_001147075 "PREDICTED: interleukin-1 beta [Pan troglodytes]" 100.00 269 100.00 100.00 2.19e-105 REF XP_002811835 "PREDICTED: interleukin-1 beta [Pongo abelii]" 100.00 268 99.35 100.00 6.95e-105 REF XP_003277734 "PREDICTED: interleukin-1 beta isoform X3 [Nomascus leucogenys]" 100.00 269 99.35 100.00 8.10e-105 REF XP_003804551 "PREDICTED: interleukin-1 beta [Pan paniscus]" 100.00 269 100.00 100.00 2.19e-105 SP P01584 "RecName: Full=Interleukin-1 beta; Short=IL-1 beta; AltName: Full=Catabolin; Flags: Precursor" 100.00 269 100.00 100.00 2.39e-105 TPE CAD29872 "TPA: pro-interleukin-1-beta [Homo sapiens]" 100.00 269 100.00 100.00 2.39e-105 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $interleukin_1-beta 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 $interleukin_1-beta 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.5 . na temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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_citation_label _Correction_value_citation_label DSS H . . ppm 0 . . . . . $entry_citation $entry_citation 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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'interleukin 1-beta' _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 . 24 TYR HD1 H 7.11 . 1 2 . 24 TYR HD2 H 7.11 . 1 3 . 24 TYR HE1 H 6.78 . 1 4 . 24 TYR HE2 H 6.78 . 1 5 . 68 TYR HD1 H 6.9 . 1 6 . 68 TYR HD2 H 6.9 . 1 7 . 68 TYR HE1 H 6.52 . 1 8 . 68 TYR HE2 H 6.52 . 1 9 . 90 TYR HD1 H 6.64 . 1 10 . 90 TYR HD2 H 6.64 . 1 11 . 90 TYR HE1 H 6.72 . 1 12 . 90 TYR HE2 H 6.72 . 1 13 . 120 TRP HD1 H 7.31 . 1 14 . 120 TRP HE3 H 7.45 . 1 15 . 120 TRP HZ2 H 7.21 . 1 16 . 120 TRP HZ3 H 7.21 . 1 17 . 120 TRP HH2 H 7.04 . 1 18 . 121 TYR HD1 H 7.03 . 1 19 . 121 TYR HD2 H 7.03 . 1 20 . 121 TYR HE1 H 6.62 . 1 21 . 121 TYR HE2 H 6.62 . 1 stop_ save_