Structure of PDB 3vvp Chain A Binding Site BS01

Receptor Information
>3vvp Chain A (length=420) Species: 2261 (Pyrococcus furiosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTTKGVQLLRGDPKKAIVRLSIPMMIGMSVQTLYNLADGIWVSGLGPESL
AAVGLFFPVFMGIIALAAGLGVGTSSAIARRIGARDKEGADNVAVHSLIL
SLILGVTITITMLPAIDSLFRAVELAIEYARVLLAGAFIIVFNNVGNGIL
RGEGDANRAMLAMVLGSGLNIVLDPIFIYTLGFGVVGAAYATLLSMVVTS
LFIAYWLFVKRDTYVDIDFSPSREILKDILRVGLPSSLSQLSMSIAMFFL
NSVAITAGGENGVAVFTSAWRITMLGIVPILGMAAATTSVTGAAYGERNV
EKLETAYLYAIKIAFMIELAVVAFIMLDLISALRTLPVFLVLTPFGMMTS
AMFQGIGEGEKSLILTIFRTLVMQVGFAYIFVHYTTLGLRGVWIGIVIGN
MVAAIVGFLWGRMRISALKK
Ligand information
Ligand IDBNU
InChIInChI=1S/C16H18BrN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
InChIKeyDAPHRWWQHCSXBW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C2=CN(c1cc(c(Br)cc1C2=O)N3CCNCC3)CC
CACTVS 3.370CCN1C=C(C(O)=O)C(=O)c2cc(Br)c(cc12)N3CCNCC3
OpenEye OEToolkits 1.7.6CCN1C=C(C(=O)c2c1cc(c(c2)Br)N3CCNCC3)C(=O)O
FormulaC16 H18 Br N3 O3
Name6-bromo-1-ethyl-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
ChEMBLCHEMBL1193910
DrugBank
ZINCZINC000028765646
PDB chain3vvp Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3vvp Structural basis for the drug extrusion mechanism by a MATE multidrug transporter.
Resolution2.91 Å
Binding residue
(original residue number in PDB)		Q34 Y37 N153 N157 A172 M173 G176 N180 T202 S205 M206 T209 I213
Binding residue
(residue number reindexed from 1)		Q31 Y34 N143 N147 A162 M163 G166 N170 T192 S195 M196 T199 I203
Annotation score1
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: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:3vvp, PDBe:3vvp, PDBj:3vvp
PDBsum3vvp
PubMed23535598
UniProtQ8U2X0

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