Structure of PDB 8k1n Chain C Binding Site BS01

Receptor Information
>8k1n Chain C (length=530) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSGFTGTLGLLRLYLRRDRVSLPLWVLLLSVPLATVYIASVETVYPDRS
ARAAAAAAIMASPAQRALYGPVYNDSLGAVGIWKAGMFHTLIAVAVILTV
IRHTRADEESGRAELIDSTVVGRYANLTGALLLSFGASIATGAIGALGLL
ATDVAPAGSVAFGVALAASGMVFTAVAAVAAQLSPSARFTRAVAFAVLGT
AFALRAIGDAGSGTLSWCSPLGWSLQVRPYAGERWWVLLLSLATAAVLTV
LAYRLRAGRDVGAGLIAERPGAGTAGPMLSEPFGLAWRLNRGSLLLWTVG
LCLYGLVMGSVVHGIGDQLGDNTAVRDIVTRMGGTGALEQAFLALAFTMI
GMVAAAFAVSLTLRLHQEETGLRAETLLAGAVSRTHWLASHLAMALAGSA
VATLISGVAAGLAYGMTVGDVGGKLPTVVGTAAVQLPAVWLLSAVTVGLF
GLAPRFTPVAWGVLVGFIALYLLGSLAGFPQMLLNLEPFAHIPRVGGGDF
TAVPLLWLLAIDAALITLGAMAFRRRDVRC
Ligand information
Ligand IDRFP
InChIInChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
InChIKeyJQXXHWHPUNPDRT-WLSIYKJHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c2c3c4c1O[C@@](C4=O)(O\C=C\[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](C=C\C=C(/C(=O)Nc(c2O)c(c3O)\C=N\N5CCN(CC5)C)\C)C)O)C)O)C)OC(=O)C)C)OC)C)O
ACDLabs 10.04O=C4c5c2c(O)c(\C=N\N1CCN(C)CC1)c3c(O)c2c(O)c(c5OC4(OC=CC(OC)C(C(OC(=O)C)C(C)C(O)C(C)C(O)C(C=CC=C(C(=O)N3)C)C)C)C)C
CACTVS 3.341CO[CH]1C=CO[C]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)C(=CC=C[CH](C)[CH](O)[CH](C)[CH](O)[CH](C)[CH](OC(C)=O)[CH]1C)C)c(C=NN5CCN(C)CC5)c(O)c4c3C2=O
CACTVS 3.341CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C)c(\C=N\N5CCN(C)CC5)c(O)c4c3C2=O
OpenEye OEToolkits 1.5.0Cc1c(c2c3c4c1OC(C4=O)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)Nc(c2O)c(c3O)C=NN5CCN(CC5)C)C)C)O)C)O)C)OC(=O)C)C)OC)C)O
FormulaC43 H58 N4 O12
NameRIFAMPICIN
ChEMBLCHEMBL374478
DrugBankDB01045
ZINCZINC000169621223
PDB chain8k1n Chain C Residue 601 [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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PDB8k1n mycobacterial efflux pump, substrate-bound state
Resolution3.0 Å
Binding residue
(original residue number in PDB)		Y56 S59 K102 I346 F360 M367
Binding residue
(residue number reindexed from 1)		Y38 S41 K84 I328 F342 M349
Annotation score1
Gene Ontology
Biological Process
GO:0046677 response to antibiotic
Cellular Component
GO:0005886 plasma membrane

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8k1n, PDBe:8k1n, PDBj:8k1n
PDBsum8k1n
PubMed
UniProtO05318|MEPRM_MYCTU Multidrug efflux system permease protein Rv1217c (Gene Name=Rv1217c)

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