Structure of PDB 3w9j Chain E Binding Site BS01

Receptor Information
>3w9j Chain E (length=1030) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSKFFIDRPIFAWVIALVIMLAGGLSILSLPVNQYPAIAPPAIAVQVSYP
GASAETVQDTVVQVIEQQMNGIDNLRYISSESNSDGSMTITVTFEQGTDP
DIAQVQVQNKLQLATPLLPQEVQRQGIRVTKAVKNFLMVVGVVSTDGSMT
KEDLSNYIVSNIQDPLSRTKGVGDFQVFGSQYSMRIWLDPAKLNSYQLTP
GDVSSAIQAQNVQISSGQLGGLPAVKGQQLNATIIGKTRLQTAEQFENIL
LKVNPDGSQVRLKDVADVGLGGQDYSINAQFNGSPASGIAIKLATGANAL
DTAKAIRQTIANLEPFMPQGMKVVYPYDTTPVVSASIHEVVKTLGEAILL
VFLVMYLFLQNFRATLIPTIAVPVVLLGTFGVLAAFGFSINTLTMFGMVL
AIGLLVDDAIVVVENVERVMAEEGLSPREAARKSMGQIQGALVGIAMVLS
AVFLPMAFFGGSTGVIYRQFSITIVSAMALSVIVALILTPALCATMLKPI
EKGDHGEHKGGFFGWFNRMFLSTTHGYERGVASILKHRAPYLLIYVVIVA
GMIWMFTRIPTAFLPDEDQGVLFAQVQTPPGSSAERTQVVVDSMREYLLE
KESSSVSSVFTVTGFNFAGRGQSSGMAFIMLKPWEERPGGENSVFELAKR
AQMHFFSFKDAMVFAFAPPSVLELGNATGFDLFLQDQAGVGHEVLLQARN
KFLMLAAQNPALQRVRPNGMSDEPQYKLEIDDEKASALGVSLADINSTVS
IAWGSSYVNDFIDRGRVKRVYLQGRPDARMNPDDLSKWYVRNDKGEMVPF
NAFATGKWEYGSPKLERYNGVPAMEILGEPAPGLSSGDAMAAVEEIVKQL
PKGVGYSWTGLSYEERLSGSQAPALYALSLLVVFLCLAALYESWSIPFSV
MLVVPLGVIGALLATSMRGLSNDVFFQVGLLTTIGLSAKNAILIVEFAKE
LHEQGKGIVEAAIEACRMRLRPIVMTSLAFILGVVPLAISTGAGSGSQHA
IGTGVIGGMVTATVLAIFWVPLFYVAVSTL
Ligand information
Ligand IDP9D
InChIInChI=1S/C31H39N11O6S/c1-31(2,3)22-18-49-29(33-22)35-27(45)19-10-13-41-24(15-19)34-26(21(28(41)46)8-9-23-36-38-39-37-23)40-12-6-7-20(16-40)48-30(47)32-11-14-42(4,5)17-25(43)44/h8-10,13,15,18,20H,6-7,11-12,14,16-17H2,1-5H3,(H3-,32,33,35,36,37,38,39,43,44,45,47)/t20-/m1/s1
InChIKeyRVJNIKFVEAWLQC-HXUWFJFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)c1csc(n1)NC(=O)C2=CC3=NC(=C(C(=O)N3C=C2)C=Cc4[nH]nnn4)N5CCCC(C5)OC(=O)NCC[N+](C)(C)CC(=O)[O-]
CACTVS 3.370CC(C)(C)c1csc(NC(=O)C2=CC3=NC(=C(\C=C\c4[nH]nnn4)C(=O)N3C=C2)N5CCC[C@H](C5)OC(=O)NCC[N+](C)(C)CC([O-])=O)n1
OpenEye OEToolkits 1.7.6CC(C)(C)c1csc(n1)NC(=O)C2=CC3=NC(=C(C(=O)N3C=C2)/C=C/c4[nH]nnn4)N5CCC[C@H](C5)OC(=O)NCC[N+](C)(C)CC(=O)[O-]
ACDLabs 12.01O=C(Nc1nc(cs1)C(C)(C)C)C5=CC4=NC(N2CCCC(OC(=O)NCC[N+](CC([O-])=O)(C)C)C2)=C(\C=C\c3nnnn3)C(=O)N4C=C5
CACTVS 3.370CC(C)(C)c1csc(NC(=O)C2=CC3=NC(=C(C=Cc4[nH]nnn4)C(=O)N3C=C2)N5CCC[CH](C5)OC(=O)NCC[N+](C)(C)CC([O-])=O)n1
FormulaC31 H39 N11 O6 S
Name[{2-[({[(3R)-1-{8-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-oxo-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-4H-pyrido[1,2-a]pyrimidin-2-yl}piperidin-3-yl]oxy}carbonyl)amino]ethyl}(dimethyl)ammonio]acetate
ChEMBLCHEMBL394052
DrugBank
ZINC
PDB chain3w9j Chain E Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3w9j Structural basis for the inhibition of bacterial multidrug exporters
Resolution3.15 Å
Binding residue
(original residue number in PDB)		R128 V139 Q176 V177 F178 G179 I277 Y327 F573 F610 V612 F615 F628 M630
Binding residue
(residue number reindexed from 1)		R128 V139 Q176 V177 F178 G179 I277 Y327 F573 F610 V612 F615 F628 M630
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0015562 efflux transmembrane transporter activity
GO:0022857 transmembrane transporter 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:3w9j, PDBe:3w9j, PDBj:3w9j
PDBsum3w9j
PubMed23812586
UniProtP52002|MEXB_PSEAE Multidrug resistance protein MexB (Gene Name=mexB)

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