Structure of PDB 5c6p Chain A Binding Site BS01

Receptor Information
>5c6p Chain A (length=459) Species: 242231 (Neisseria gonorrhoeae FA 1090) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDRFSFSVFLKEIRLLTALALPMLLAQVAQVGIGFVDTVMAGGAGKEDLA
AVALGSSAFATVYITFMGIMAALNPMIAQLYGAGKTGEAGETGRQGIWFG
LILGIFGMILMWAAITPFRNWLTLSDYVEGTMAQYMLFTSLAMPAAMVHR
ALHAYASSLNRPRLIMLVSFAAFVLNVPLNYIFVYGKFGMPALGGAGCGV
ATMAVFWFSALALWIYIAKEKFFRPFGLTAKFGKPDWAVFKQIWKIGAPI
GLSYFLEASAFSFIVFLIAPFGEDYVAAQQVGISLSGILYMIPQSVGSAG
TVRIGFSLGRREFSRARYISGVSLVSGWVLAVITVLSLVLFRSPLASMYN
DDPAVLSIASTVLLFAGLFQPADFTQCIASYALRGYKVTKVPMFIHAAAF
WGCGLLPGYLLAYRFDMGIYGFWTALIASLTIAAVALVWCLEKYSMELVK
SHKAVSSGL
Ligand information
Ligand ID4YH
InChIInChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m0/s1
InChIKeySGTNSNPWRIOYBX-MHZLTWQESA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(CCN(C)CCC[C](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
OpenEye OEToolkits 1.9.2CC(C)[C@](CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
OpenEye OEToolkits 1.9.2CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC
CACTVS 3.385COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
ACDLabs 12.01COc1c(OC)ccc(c1)C(C(C)C)(C#N)CCCN(C)CCc2ccc(OC)c(c2)OC
FormulaC27 H38 N2 O4
Name(2S)-2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
ChEMBLCHEMBL36148
DrugBank
ZINCZINC000003871832
PDB chain5c6p Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5c6p Structural basis for the blockade of MATE multidrug efflux pumps.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		A57 S61 Q284 S288 D356 P357
Binding residue
(residue number reindexed from 1)		A53 S57 Q280 S284 D352 P353
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.70,Ki>200uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015297 antiporter activity
GO:0042910 xenobiotic transmembrane transporter activity
Biological Process
GO:0006811 monoatomic ion transport
GO:0042908 xenobiotic transport
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:5c6p, PDBe:5c6p, PDBj:5c6p
PDBsum5c6p
PubMed26246409
UniProtQ5F9J8

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