Structure of PDB 8ffs Chain A Binding Site BS01

Receptor Information
>8ffs Chain A (length=1033) Species: 573 (Klebsiella pneumoniae) [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
QKGSHGATTGFFGWFNRMFDKSTHHYTDSVGNILRSTGRYLVLYLIIVVG
MAWLFVRLPSSFLPDEDQGVFLSMAQLPAGATQERTQKVLDEMTNYYLTK
EKDNVESVFAVNGFGFAGRGQNTGIAFVSLKDWSQRPGEENKVEAITARA
MGYFSQIKDAMVFAFNLPAIVELGTATGFDFELIDQGGLGHEKLTQARNQ
LFGMVAQHPDVLTGVRPNGLEDTPQFKIDIDQEKAQALGVSISDINTTLG
AAWGGSYVNDFIDRGRVKKVYIMSEAKYRMLPEDIGKWYVRGSDGQMVPF
SAFSTSRWEYGSPRLERYNGLPSLEILGQAAPGKSTGEAMALMEELAGKL
PSGIGYDWTGMSYQERLSGNQAPALYAISLIVVFLCLAALYESWSIPFSV
MLVVPLGVVGALLAATFRGLTNDVYFQVGLLTTIGLSAKNAILIVEFAKD
LMEKEGKGLIEATLEAVRMRLRPILMTSLAFILGVMPLVISSGAGSGAQN
AVGTGVMGGMVTATILAIFFVPVFFVVVRRRFS
Ligand information
Ligand IDERY
InChIInChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
InChIKeyULGZDMOVFRHVEP-RWJQBGPGSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C3OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC(O)(C)C(OC1OC(C)CC(N(C)C)C1O)C(C(OC2OC(C(O)C(OC)(C2)C)C)C3C)C)C
OpenEye OEToolkits 1.5.0CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O
CACTVS 3.341CC[CH]1OC(=O)[CH](C)[CH](O[CH]2C[C](C)(OC)[CH](O)[CH](C)O2)[CH](C)[CH](O[CH]3O[CH](C)C[CH]([CH]3O)N(C)C)[C](C)(O)C[CH](C)C(=O)[CH](C)[CH](O)[C]1(C)O
CACTVS 3.341CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
OpenEye OEToolkits 1.5.0CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
FormulaC37 H67 N O13
NameERYTHROMYCIN A
ChEMBLCHEMBL532
DrugBankDB00199
ZINCZINC000085534336
PDB chain8ffs 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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PDB8ffs Cryo-EM Structures of the Klebsiella pneumoniae AcrB Multidrug Efflux Pump.
Resolution2.96 Å
Binding residue
(original residue number in PDB)		F136 Q176 F178 F614 F627 V671
Binding residue
(residue number reindexed from 1)		F136 Q176 F178 F614 F627 V671
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8ffs, PDBe:8ffs, PDBj:8ffs
PDBsum8ffs
PubMed37067435
UniProtW9B4M6

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