Structure of PDB 8p1i Chain B Binding Site BS01

Receptor Information
>8p1i Chain B (length=1026) 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
AVFIPMAFFGGSTGAIYRQFSITIVSAMALSVLVALILTPALCATMLKPI
TGFFGWFNRMFDKSTHHYTDSVGNILRSTGRYLVLYLIIVVGMAWLFVRL
PSSFLPDEDQGVFLSMAQLPAGATQERTQKVLDEMTNYYLTKEKDNVESV
FAVNGFGFAGRGQNTGIAFVSLKDWSQRPGEENKVEAITARAMGYFSQIK
DAMVFAFNLPAIVELGTATGFDFELIDQGGLGHEKLTQARNQLFGMVAQH
PDVLTGVRPNGLEDTPQFKIDIDQEKAQALGVSISDINTTLGAAWGGSYV
NDFIDRGRVKKVYIMSEAKYRMLPEDIGKWYVRGSDGQMVPFSAFSTSRW
EYGSPRLERYNGLPSLEILGQAAPGKSTGEAMALMEELAGKLPSGIGYDW
TGMSYQERLSGNQAPALYAISLIVVFLCLAALYESWSIPFSVMLVVPLGV
VGALLAATFRGLTNDVYFQVGLLTTIGLSAKNAILIVEFAKDLMEKEGKG
LIEATLEAVRMRLRPILMTSLAFILGVMPLVISSGAGSGAQNAVGTGVMG
GMVTATILAIFFVPVFFVVVRRRFSK
Ligand information
Ligand IDWR6
InChIInChI=1S/C40H79O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/t37-,38-/m1/s1
InChIKeyQVTMHGKJALUQCM-XPSQVAKYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OC[C@@H](CO)O
CACTVS 3.385CCCCCCCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCC)CO[P](O)(=O)OC[CH](O)CO
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCC(CO)O
CACTVS 3.385CCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC)CO[P](O)(=O)OC[C@H](O)CO
FormulaC40 H79 O10 P
Name[(2~{R})-1-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-3-undecanoyloxy-propan-2-yl] tricosanoate
ChEMBL
DrugBank
ZINC
PDB chain8p1i Chain B 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)		F458 I472 Q871 L875 I878
Binding residue
(residue number reindexed from 1)		F458 I472 Q863 L867 I870
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
View graph for
Cellular Component
External links
PDB RCSB:8p1i, PDBe:8p1i, PDBj:8p1i
PDBsum8p1i
PubMed38177534
UniProtA0A332Z023

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