Structure of PDB 8p1i Chain A Binding Site BS01

Receptor Information
>8p1i Chain A (length=1024) Species: 1162296 (Klebsiella pneumoniae subsp. pneumoniae DSM 30104 = JCM 1662 = NBRC 14940) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPNFFIDRPIFAWVIAIIIMLAGGLSILKLPVAQYPTIAPPAISITAMYP
GADAETVQNTVTQVIEQNMNGIDHLMYMSSNGDSTGTATITLTFESGTDP
DIAQVQVQNKLALATPLLPQEVQQQGISVEKASSSFLMVVGVINTNGTMN
QDDISDYVAANMKDPISRTSGVGDVQLFGSQYAMRIWMDPNKLNNFQLTP
VDVISALKAQNAQVAAGQLGGTPPVKGQQLNASIIAQTRLTNTEEFGNIL
LKVNQDGSQVRLRDVAKIELGGESYDVVAKFNGQPASGLGIKLATGANAL
DTANAIRAELAKMEPFFPSGMKIVYPYDTTPFVKISIHEVVKTLVEAIIL
VFLVMYLFLQNFRATLIPTIAVPVVLLGTFAVLAAFGFSINTLTMFGMVL
AIGLLVDDAIVVVENVERVMAEEGLPPKEATRKSMGQIQGALVGIAMVLS
AVFIPMAFFGGSTGAIYRQFSITIVSAMALSVLVALILTPALCATMLKPT
GFFGWFNRMFDKSTHHYTDSVGNILRSTGRYLVLYLIIVVGMAWLFVRLP
SSFLPDEDQGVFLSMAQLPAGATQERTQKVLDEMTNYYLTKEKDNVESVF
AVNGFGFAGRGQNTGIAFVSLKDWSQRPGEENKVEAITARAMGYFSQIKD
AMVFAFNLPAIVELGTATGFDFELIDQGGLGHEKLTQARNQLFGMVAQHP
DVLTGVRPNGLEDTPQFKIDIDQEKAQALGVSISDINTTLGAAWGGSYVN
DFIDRGRVKKVYIMSEAKYRMLPEDIGKWYVRGSDGQMVPFSAFSTSRWE
YGSPRLERYNGLPSLEILGQAAPGKSTGEAMALMEELAGKLPSGIGYDWT
GMSYQERLSGNQAPALYAISLIVVFLCLAALYESWSIPFSVMLVVPLGVV
GALLAATFRGLTNDVYFQVGLLTTIGLSAKNAILIVEFAKDLMEKEGKGL
IEATLEAVRMRLRPILMTSLAFILGVMPLVISSGAGSGAQNAVGTGVMGG
MVTATILAIFFVPVFFVVVRRRFS
Ligand information
Ligand IDWQW
InChIInChI=1S/C17H22ClN5/c18-15-12-13-11-14(22-7-3-19-4-8-22)1-2-16(13)21-17(15)23-9-5-20-6-10-23/h1-2,11-12,19-20H,3-10H2/p+2
InChIKeyWOZFYSNOHHYUAU-UHFFFAOYSA-P
SMILES
SoftwareSMILES
CACTVS 3.385Clc1cc2cc(ccc2nc1N3CC[NH2+]CC3)N4CC[NH2+]CC4
OpenEye OEToolkits 2.0.7c1cc2c(cc1N3CC[NH2+]CC3)cc(c(n2)N4CC[NH2+]CC4)Cl
FormulaC17 H24 Cl N5
Name3-chloranyl-2,6-di(piperazin-4-ium-1-yl)quinoline
ChEMBL
DrugBank
ZINC
PDB chain8p1i Chain A Residue 1101 [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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PDB8p1i Pyridylpiperazine efflux pump inhibitor boosts in vivo antibiotic efficacy against K. pneumoniae.
Resolution2.97 Å
Binding residue
(original residue number in PDB)		D408 V411 I438 L442 I445 A446 L943
Binding residue
(residue number reindexed from 1)		D408 V411 I438 L442 I445 A446 L934
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0015562 efflux transmembrane transporter activity
GO:0022857 transmembrane transporter 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:8p1i, PDBe:8p1i, PDBj:8p1i
PDBsum8p1i
PubMed38177534
UniProtA0A332Z023

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