data_15876 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Human LL-37 Structure ; _BMRB_accession_number 15876 _BMRB_flat_file_name bmr15876.str _Entry_type original _Submission_date 2008-07-14 _Accession_date 2008-07-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR Structure of human cathelicidin LL-37 in complex with detergent micelles' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Guangshun Dr. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 37 "13C chemical shifts" 106 "15N chemical shifts" 36 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2009-02-26 update BMRB 'complete entry citation' 2008-10-08 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structures of human host defense cathelicidin LL-37 and its smallest antimicrobial peptide KR-12 in lipid micelles' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18818205 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Guangshun . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 283 _Journal_issue 47 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 32637 _Page_last 32643 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name LL-37 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label LL-37 $LL-37 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_LL-37 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common LL-37 _Molecular_mass 4504.398 _Mol_thiol_state 'not present' loop_ _Biological_function 'antimicrobial, anticancer, and anti-HIV' 'chemotaxis, angiogenesis, signal transduciton' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; LLGDFFRKSKEKIGKEFKRI VQRIKDFLRNLVPRTES ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 LEU 3 GLY 4 ASP 5 PHE 6 PHE 7 ARG 8 LYS 9 SER 10 LYS 11 GLU 12 LYS 13 ILE 14 GLY 15 LYS 16 GLU 17 PHE 18 LYS 19 ARG 20 ILE 21 VAL 22 GLN 23 ARG 24 ILE 25 LYS 26 ASP 27 PHE 28 LEU 29 ARG 30 ASN 31 LEU 32 VAL 33 PRO 34 ARG 35 THR 36 GLU 37 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 18114 entity 62.16 23 100.00 100.00 4.38e-05 PDB 2FCG "Solution Structure Of The C-Terminal Fragment Of Human Ll-37" 67.57 25 100.00 100.00 3.26e-07 PDB 2K6O "Human Ll-37 Structure" 100.00 37 100.00 100.00 1.45e-15 PDB 2LMF "Solution Structure Of Human Ll-23 Bound To Membrane-Mimetic Micelles" 62.16 23 100.00 100.00 4.38e-05 DBJ BAJ20821 "cathelicidin antimicrobial peptide [synthetic construct]" 100.00 170 100.00 100.00 4.00e-15 EMBL CAA61805 "CAP-18 protein [Homo sapiens]" 100.00 170 100.00 100.00 4.00e-15 EMBL CAA86115 "FALL-39 peptide antibiotic [Homo sapiens]" 100.00 170 100.00 100.00 3.92e-15 EMBL CAG33364 "CAMP [Homo sapiens]" 100.00 170 100.00 100.00 4.00e-15 EMBL CAG46759 "CAMP [Homo sapiens]" 100.00 170 100.00 100.00 3.92e-15 GB AAA74084 "CAP18 precursor [Homo sapiens]" 100.00 170 100.00 100.00 4.00e-15 GB AAC02634 "antimicrobial protein CAP18 precursor [Homo sapiens]" 100.00 170 100.00 100.00 4.00e-15 GB AAG40802 "cationic antimicrobial protein [Macaca mulatta]" 100.00 170 100.00 100.00 4.00e-15 GB AAH55089 "Cathelicidin antimicrobial peptide [Homo sapiens]" 100.00 170 100.00 100.00 4.00e-15 GB AAN78318 "CAP18 [Homo sapiens]" 100.00 170 100.00 100.00 3.92e-15 REF NP_001065283 "cathelicidin antimicrobial peptide precursor [Pan troglodytes]" 100.00 170 100.00 100.00 3.96e-15 REF NP_004336 "cathelicidin antimicrobial peptide preproprotein [Homo sapiens]" 100.00 173 100.00 100.00 4.16e-15 REF XP_003818474 "PREDICTED: cathelicidin antimicrobial peptide [Pan paniscus]" 100.00 173 100.00 100.00 4.12e-15 SP P49913 "RecName: Full=Cathelicidin antimicrobial peptide; AltName: Full=18 kDa cationic antimicrobial protein; Short=CAP-18; Short=hCAP" 100.00 170 100.00 100.00 4.00e-15 SP Q1KLX1 "RecName: Full=Cathelicidin antimicrobial peptide; Contains: RecName: Full=Antibacterial protein FALL-39; AltName: Full=FALL-39 " 100.00 170 100.00 100.00 3.96e-15 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $LL-37 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 $LL-37 'recombinant technology' . Escherichia coli . pET-32a(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'in the presence of 80-fold SDS' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LL-37 0.50 mM '[U-100% 15N]' $LL-37 0.5 mM '[U-100% 13C; U-100% 15N]' $LL-37 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'peak picking: PIPP' 'processing: NMR_Pipe' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNHA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.4 . pH pressure 1 . atm temperature 303 . K 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 C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $X-PLOR_NIH stop_ loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HNCO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name LL-37 _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 1 1 LEU HA H 4.3281 . . 2 1 1 LEU CA C 57.4484 . . 3 1 1 LEU CB C 42.6173 . . 4 1 1 LEU N N 123.1800 . . 5 2 2 LEU HA H 4.2137 . . 6 2 2 LEU C C 178.4110 . . 7 2 2 LEU CA C 57.2388 . . 8 2 2 LEU CB C 41.6401 . . 9 2 2 LEU N N 118.9658 . . 10 3 3 GLY HA2 H 4.06 . . 11 3 3 GLY HA3 H 3.89 . . 12 3 3 GLY C C 175.6530 . . 13 3 3 GLY CA C 47.2794 . . 14 3 3 GLY N N 107.0188 . . 15 4 4 ASP HA H 4.5235 . . 16 4 4 ASP C C 178.1180 . . 17 4 4 ASP CA C 56.8338 . . 18 4 4 ASP CB C 39.9710 . . 19 4 4 ASP N N 120.3935 . . 20 5 5 PHE HA H 4.2282 . . 21 5 5 PHE C C 178.2190 . . 22 5 5 PHE CA C 61.6007 . . 23 5 5 PHE CB C 39.0921 . . 24 5 5 PHE N N 121.0704 . . 25 6 6 PHE HA H 4.0267 . . 26 6 6 PHE C C 176.9340 . . 27 6 6 PHE CA C 61.5281 . . 28 6 6 PHE CB C 38.9804 . . 29 6 6 PHE N N 120.4306 . . 30 7 7 ARG HA H 3.8142 . . 31 7 7 ARG C C 178.9600 . . 32 7 7 ARG CA C 60.1097 . . 33 7 7 ARG CB C 30.3542 . . 34 7 7 ARG N N 117.7558 . . 35 8 8 LYS HA H 4.1413 . . 36 8 8 LYS C C 178.5780 . . 37 8 8 LYS CA C 58.5871 . . 38 8 8 LYS CB C 32.5331 . . 39 8 8 LYS N N 118.0981 . . 40 9 9 SER HA H 4.2592 . . 41 9 9 SER C C 175.2160 . . 42 9 9 SER CA C 60.6162 . . 43 9 9 SER CB C 63.4629 . . 44 9 9 SER N N 114.8993 . . 45 10 10 LYS HA H 3.676 . . 46 10 10 LYS C C 177.3750 . . 47 10 10 LYS CA C 60.2021 . . 48 10 10 LYS CB C 32.1389 . . 49 10 10 LYS N N 122.1272 . . 50 11 11 GLU HA H 4.1147 . . 51 11 11 GLU C C 178.4580 . . 52 11 11 GLU CA C 58.9127 . . 53 11 11 GLU CB C 28.9832 . . 54 11 11 GLU N N 117.4476 . . 55 12 12 LYS HA H 4.1510 . . 56 12 12 LYS C C 178.2270 . . 57 12 12 LYS CA C 58.7533 . . 58 12 12 LYS CB C 33.0272 . . 59 12 12 LYS N N 118.8892 . . 60 13 13 ILE HA H 3.8979 . . 61 13 13 ILE C C 177.6680 . . 62 13 13 ILE CA C 64.1432 . . 63 13 13 ILE CB C 38.4323 . . 64 13 13 ILE N N 117.0462 . . 65 14 14 GLY HA2 H 4.09 . . 66 14 14 GLY HA3 H 3.79 . . 67 14 14 GLY C C 175.4590 . . 68 14 14 GLY CA C 47.8865 . . 69 14 14 GLY N N 108.2750 . . 70 15 15 LYS HA H 4.1030 . . 71 15 15 LYS C C 179.3170 . . 72 15 15 LYS CA C 59.2555 . . 73 15 15 LYS CB C 32.4971 . . 74 15 15 LYS N N 119.5538 . . 75 16 16 GLU HA H 4.4039 . . 76 16 16 GLU C C 177.6710 . . 77 16 16 GLU CA C 57.3789 . . 78 16 16 GLU CB C 27.9418 . . 79 16 16 GLU N N 118.5793 . . 80 17 17 PHE HA H 4.2240 . . 81 17 17 PHE C C 176.8170 . . 82 17 17 PHE CA C 61.7497 . . 83 17 17 PHE CB C 39.2113 . . 84 17 17 PHE N N 119.9304 . . 85 18 18 LYS HA H 3.8283 . . 86 18 18 LYS C C 178.9430 . . 87 18 18 LYS CA C 59.9475 . . 88 18 18 LYS CB C 32.1887 . . 89 18 18 LYS N N 117.0090 . . 90 19 19 ARG HA H 4.0987 . . 91 19 19 ARG C C 178.9310 . . 92 19 19 ARG CA C 59.4318 . . 93 19 19 ARG CB C 30.1804 . . 94 19 19 ARG N N 119.2019 . . 95 20 20 ILE HA H 3.7043 . . 96 20 20 ILE C C 177.5960 . . 97 20 20 ILE CA C 64.9565 . . 98 20 20 ILE CB C 37.8959 . . 99 20 20 ILE N N 120.4434 . . 100 21 21 VAL HA H 3.3955 . . 101 21 21 VAL C C 177.5890 . . 102 21 21 VAL CA C 67.396 . . 103 21 21 VAL CB C 31.3292 . . 104 21 21 VAL N N 119.3993 . . 105 22 22 GLN HA H 3.8693 . . 106 22 22 GLN C C 177.7690 . . 107 22 22 GLN CA C 58.9187 . . 108 22 22 GLN CB C 28.1968 . . 109 22 22 GLN N N 117.9628 . . 110 23 23 ARG HA H 4.2251 . . 111 23 23 ARG C C 179.4140 . . 112 23 23 ARG CA C 58.6471 . . 113 23 23 ARG CB C 29.7742 . . 114 23 23 ARG N N 118.7562 . . 115 24 24 ILE HA H 3.7125 . . 116 24 24 ILE C C 177.5660 . . 117 24 24 ILE CA C 65.9105 . . 118 24 24 ILE CB C 37.9895 . . 119 24 24 ILE N N 119.9298 . . 120 25 25 LYS HA H 3.8209 . . 121 25 25 LYS C C 178.2040 . . 122 25 25 LYS CA C 61.3555 . . 123 25 25 LYS CB C 32.4423 . . 124 25 25 LYS N N 119.9108 . . 125 26 26 ASP HA H 4.3386 . . 126 26 26 ASP C C 178.0320 . . 127 26 26 ASP CA C 57.1398 . . 128 26 26 ASP CB C 39.8065 . . 129 26 26 ASP N N 117.6751 . . 130 27 27 PHE HA H 4.3389 . . 131 27 27 PHE C C 178.0560 . . 132 27 27 PHE CA C 61.0284 . . 133 27 27 PHE CB C 39.5812 . . 134 27 27 PHE N N 121.0283 . . 135 28 28 LEU HA H 3.8964 . . 136 28 28 LEU C C 179.0160 . . 137 28 28 LEU CA C 57.5989 . . 138 28 28 LEU CB C 41.9995 . . 139 28 28 LEU N N 118.5402 . . 140 29 29 ARG HA H 3.9888 . . 141 29 29 ARG C C 177.7340 . . 142 29 29 ARG CA C 58.7239 . . 143 29 29 ARG CB C 30.0284 . . 144 29 29 ARG N N 117.0937 . . 145 30 30 ASN HA H 4.6051 . . 146 30 30 ASN C C 175.4690 . . 147 30 30 ASN CA C 54.1797 . . 148 30 30 ASN CB C 39.2141 . . 149 30 30 ASN N N 114.8183 . . 150 31 31 LEU HA H 4.1315 . . 151 31 31 LEU C C 176.8240 . . 152 31 31 LEU CA C 56.0692 . . 153 31 31 LEU CB C 43.2650 . . 154 31 31 LEU N N 120.3281 . . 155 32 32 VAL CA C 60.8078 . . 156 32 32 VAL CB C 32.2833 . . 157 32 32 VAL N N 118.4274 . . 158 33 33 PRO HA H 4.4350 . . 159 33 33 PRO C C 177.1450 . . 160 33 33 PRO CA C 63.7237 . . 161 33 33 PRO CB C 31.7043 . . 162 34 34 ARG HA H 4.4064 . . 163 34 34 ARG C C 176.6580 . . 164 34 34 ARG CA C 56.1123 . . 165 34 34 ARG CB C 31.0114 . . 166 34 34 ARG N N 120.2251 . . 167 35 35 THR HA H 4.3315 . . 168 35 35 THR C C 174.5280 . . 169 35 35 THR CA C 62.0028 . . 170 35 35 THR CB C 69.9281 . . 171 35 35 THR N N 114.2727 . . 172 36 36 GLU HA H 4.4166 . . 173 36 36 GLU C C 175.4280 . . 174 36 36 GLU CA C 56.1307 . . 175 36 36 GLU CB C 29.8665 . . 176 36 36 GLU N N 123.2328 . . 177 37 37 SER CA C 59.8560 . . 178 37 37 SER CB C 64.8333 . . 179 37 37 SER N N 122.4726 . . stop_ save_