Structure of PDB 8k1o Chain C Binding Site BS01

Receptor Information
>8k1o 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 IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain8k1o Chain B Residue 401 [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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PDB8k1o mycobacterial efflux pump, AMPPNP bound state
Resolution2.9 Å
Binding residue
(original residue number in PDB)		T135 S137
Binding residue
(residue number reindexed from 1)		T128 S130
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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Biological Process
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Cellular Component
External links
PDB RCSB:8k1o, PDBe:8k1o, PDBj:8k1o
PDBsum8k1o
PubMed
UniProtO86311|MEATP_MYCTU Multidrug efflux system ATP-binding protein Rv1218c (Gene Name=Rv1218c)

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