Structure of PDB 6qv2 Chain D Binding Site BS02

Receptor Information
>6qv2 Chain D (length=570) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TATLRRLLGYLRPHTFTLIMVFVFVTVSSILGVLSPYLIGKTIAVVFVPR
RFDLLPRYMLILGTIYALTSLLFWLQGKIMLTLSQDVVFRLRKELFEKLQ
RVPVGFFDRTPHGDIISRVINDVDNINNVLGNSIIQFFSGIVTLAGAVIM
MFRVNVILSLVTLSIVPLTVLITQIVSSQTRKYFYENQRVLGQLNGIIEE
DISGLTVIKLFTREEKEMEKFDRVNESLRKVGTKAQIFSGVLPPLMNMVN
NLGFALISGFGGWLALKDIITVGTIATFIGYSRQFTRPLNELSNQFNMIQ
MALASAERIFEILDLEEEKDDPDAVELREVRGEIEFKNVWFSYDKKKPVL
KDITFHIKPGQKVALVGPTGSGKTTIVNLLMRFYDVDRGQILVDGIDIRK
IKRSSLRSSIGIVLQDTILFSTTVKENLKYGNPGATDEEIKEAAKLTHSD
HFIKHLPEGYETVLTDNGEDLSQGQRQLLAITRAFLANPKILILDAATSN
VDTKTEKSIQAAMWKLMEGKTSIIIAHRLNTIKNADLIIVLRDGEIVEMG
KHDELIQKRGFYYELFTSQY
Ligand information
Ligand IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain6qv2 Chain D Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6qv2 The extracellular gate shapes the energy profile of an ABC exporter.
Resolution4.23 Å
Binding residue
(original residue number in PDB)		Y364 D365 V370 T390 G391 S392 G393 K394 T395 T396 H548
Binding residue
(residue number reindexed from 1)		Y343 D344 V349 T369 G370 S371 G372 K373 T374 T375 H527
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0042626 ATPase-coupled transmembrane transporter activity
GO:0140359 ABC-type transporter activity
Biological Process
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6qv2, PDBe:6qv2, PDBj:6qv2
PDBsum6qv2
PubMed31113958
UniProtQ9WYC4|Y288_THEMA Uncharacterized ABC transporter ATP-binding protein TM_0288 (Gene Name=TM_0288)

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