Structure of PDB 8k1o Chain B Binding Site BS01

Receptor Information
>8k1o Chain B (length=215) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NHQVPIEIRGLTKHFGSVRALDGLDLTVREGEVHGFLGPNGAGKSTTLRI
LLGLVKADGGSVRLLGGDPWTDAVDLHRHIAYVPGDVTLWPSLTGGETID
LLARMRGGIDNARRAELIERFGLDPTKKARTYSKGNRQKVSLISALSSHA
TLLLLDEPSSGLDPLMENVFQQCIGEARQRGVTVLLSSHILAETEALCEK
VTIIRAGKTVESGSL
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)		N44 G47 K48 S49 T50
Binding residue
(residue number reindexed from 1)		N40 G43 K44 S45 T46
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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