Structure of PDB 8k1p Chain C Binding Site BS01

Receptor Information
>8k1p Chain C (length=212) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPIEIRGLTKHFGSVRALDGLDLTVREGEVHGFLGPNGAGKSTTLRILLG
LVKADGGSVRLLGGDPWTDAVDLHRHIAYVPGDVTLWPSLTGGETIDLLA
RMRGGIDNARRAELIERFGLDPTKKARTYSKGNRQKVSLISALSSHATLL
LLDEPSSGLDPLMENVFQQCIGEARQRGVTVLLSSHILAETEALCEKVTI
IRAGKTVESGSL
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8k1p Chain C Residue 402 [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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PDB8k1p mycobacterial efflux pump, ADP+vanadate bound state
Resolution3.4 Å
Binding residue
(original residue number in PDB)		F19 N44 G47 K48 S49 H193
Binding residue
(residue number reindexed from 1)		F12 N37 G40 K41 S42 H186
Annotation score4
Gene Ontology
Biological Process
GO:0046677 response to antibiotic
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Cellular Component
External links
PDB RCSB:8k1p, PDBe:8k1p, PDBj:8k1p
PDBsum8k1p
PubMed
UniProtO86311|MEATP_MYCTU Multidrug efflux system ATP-binding protein Rv1218c (Gene Name=Rv1218c)

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