Structure of PDB 4zjq Chain A Binding Site BS01

Receptor Information
>4zjq Chain A (length=1038) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNFFIDRPIFAWVIAIIIMLAGGLAILKLPVAQYPTIAPPAVTISASYPG
ADAKTVQDTVTQVIEQNMNGIDNLMYMSSNSDSTGTVQITLTFESGTDAD
IAQVQVQNKLQLAMPLLPQEVQQQGVSVEKSSSSFLMVVGVINTDGTMTQ
EDISDYVAANMKDAISRTSGVGDVQLFGSQYAMRIWMNPNELNKFQLTPV
DVITAIKAQNAQVAAGQLGGTPPVKGQQLNASIIAQTRLTSTEEFGKILL
KVNQDGSRVLLRDVAKIELGGENYDIIAEFNGQPASGLGIKLATGANALD
TAAAIRAELAKMEPFFPSGLKIVYPYDTTPFVKISIHEVVKTLVEAIILV
FLVMYLFLQNFRATLIPTIAVPVVLLGTFAVLAAFGFSINTLTMFGMVLA
IGLLVDDAIVVVENVERVMAEEGLPPKEATRKSMGQIQGALVGIAMVLSA
VFVPMAFFGGSTGAIYRQFSITIVSAMALSVLVALILTPALCATMLKPIA
KGDHGEGKKGFFGWFNRMFEKSTHHYTDSVGGILRSTGRYLVLYLIIVVG
MAYLFVRLPSSFLPDEDQGVFMTMVQLPAGATQERTQKVLNEVTHYYLTK
EKNNVESVFAVNGGGQNTGIAFVSLKDWADRPGEENKVEAITMRATRAFS
QIKDAMVFAFNLPAIVELGTATGFDFELIDQAGLGHEKLTQARNQLLAEA
AKHPDMLTSVRPNGLEDTPQFKIDIDQEKAQALGVSINDINTTLGAAWGG
SYVNDFIDRGRVKKVYVMSEAKYRMLPDDIGDWYVRAADGQMVPFSAFSS
SRWEYGSPRLERYNGLPSMEILGQAAPGKSTGEAMELMEQLASKLPTGVG
YDWTGMSYQERLSGNQAPSLYAISLIVVFLCLAALYESWSIPFSVMLVVP
LGVIGALLAATFRGLTNDVYFQVGLLTTIGLSAKNAILIVEFAKDLMDKE
GKGLIEATLDAVRMRLRPILMTSLAFILGVMPLVISTGAGSGAQNAVGTG
VMGGMVTATVLAIFFVPVFFVVVRRRFSRKNEDIEHSH
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 chain4zjq 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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PDB4zjq Structures of Gate Loop Variants of the AcrB Drug Efflux Pump Bound by Erythromycin Substrate.
Resolution3.592 Å
Binding residue
(original residue number in PDB)		S134 E668 D676 E821 G856 M857
Binding residue
(residue number reindexed from 1)		S133 E667 D675 E820 G855 M856
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0015125 bile acid transmembrane transporter activity
GO:0015562 efflux transmembrane transporter activity
GO:0015567 alkane transmembrane transporter activity
GO:0022857 transmembrane transporter activity
GO:0042802 identical protein binding
GO:0042910 xenobiotic transmembrane transporter activity
GO:0042931 enterobactin transmembrane transporter activity
Biological Process
GO:0009410 response to xenobiotic stimulus
GO:0009636 response to toxic substance
GO:0015721 bile acid and bile salt transport
GO:0015895 alkane transport
GO:0015908 fatty acid transport
GO:0042908 xenobiotic transport
GO:0042930 enterobactin transport
GO:0046677 response to antibiotic
GO:0055085 transmembrane transport
GO:0140330 xenobiotic detoxification by transmembrane export across the cell outer membrane
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0098567 periplasmic side of plasma membrane
GO:1990281 efflux pump complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4zjq, PDBe:4zjq, PDBj:4zjq
PDBsum4zjq
PubMed27403665
UniProtP31224|ACRB_ECOLI Multidrug efflux pump subunit AcrB (Gene Name=acrB)

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