Structure of PDB 5c6o Chain A Binding Site BS01

Receptor Information
>5c6o Chain A (length=446) Species: 272558 (Halalkalibacterium halodurans C-125) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QKQQSERLGTEAIPKLLRSLSIPAMIGMFVMALYNVVDTIFISYAVGIEG
VAGVTIAFPIMMIMMSMAGALGIGGASVISRRLGERRGEEANQVFGNILT
VILVLSVIGFISAFTLLGPALQLFGATSVTQGYATDYLFPILLGSIFFFF
AFAANNIIRSEGNATFAMVTMIVPAVLNILLDVLFIFGLNMGVLGASIAT
VIAQASVTGLVLRYFLTGKSTLSLHWSDLRMKGSVIKEVCLVGLPAFVQQ
SSASLMMIAINSMLLRFGSDFYVGVFGLVQRIMMFVMMPMMGIMQAMQPI
VGYNYGAKQYSRLRETVMLGFKVATIFSIGIFALLMLFPEALLRVFTADR
EVIQAGVSAMHILFCVTFLIGAQIVAGGLYQSLGKPKQALILSLSRQIIF
LIPLVLILPHIFGLSGVWWAFPIADVLSFILTVVLLYRDRNVFFLK
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 chain5c6o Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5c6o Structural basis for the blockade of MATE multidrug efflux pumps.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		M33 Y36 N37 F60 M63 M67 F150 F154 Q252
Binding residue
(residue number reindexed from 1)		M31 Y34 N35 F58 M61 M65 F148 F152 Q250
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:0042908 xenobiotic transport
GO:0046677 response to antibiotic
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:5c6o, PDBe:5c6o, PDBj:5c6o
PDBsum5c6o
PubMed26246409
UniProtQ9KAX3

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