Structure of PDB 8bpq Chain C Binding Site BS02

Receptor Information
>8bpq Chain C (length=362) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKLYSPLKVGAITAANRIFMAPLTRLRSIEPGDIPTPLMAEYYRQRASAG
LIISEATQISAQAKGYAGAPGIHSPEQIAAWKKITAGVHAENGHMAVQLW
HTGRISHASLQPGGQAPVAPSALSAGTRTSLRDENGQAIRVETSMPRALE
LEEIPGIVNDFRQAIANAREAGFDLVELHSAHGFLLHQFLSPSSNHRTDQ
YGGSVENRARLVLEVVDAGIEEWGADRIGIRVSPIGTFQNTDNGPNEEAD
ALYLIEQLGKRGIAYLHMSEPDWAGGEPYTDAFREKVRARFHGPIIGAGA
YTVEKAETLIGKGLIDAVAFGRDWIANPDLVARLQRKAELNPQRAESFYG
GGAEGYTDYPTL
Ligand information
Ligand ID7MT
InChIInChI=1S/C20H25N5O4.Tb/c26-19(27)17-5-1-3-15(22-17)13-24-9-7-21-8-10-25(12-11-24)14-16-4-2-6-18(23-16)20(28)29;/h1-6,21H,7-14H2,(H,26,27)(H,28,29);/q;+7/p-2
InChIKeyJWLMJALAUZUFRC-UHFFFAOYSA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2[n+]3c(c1)C(=O)O[Tb]34567[n+]8c(cccc8C(=O)O4)C[N+]59CC[NH+]6CC[N+]7(C2)CC9
CACTVS 3.385O=C1O[Tb]23OC(=O)c4cccc(CN5CCNCCN(CC5)Cc6cccc1[n+]26)[n+]34
FormulaC20 H23 N5 O4 Tb
NameTb-Xo4
ChEMBL
DrugBank
ZINC
PDB chain8bpq Chain C Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8bpq Development of the Biocatalytic Reductive Aldol Reaction
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R143 Q242 W276 F351 Y352
Binding residue
(residue number reindexed from 1)		R140 Q239 W273 F348 Y349
Annotation score1
Enzymatic activity
Enzyme Commision number 1.3.1.-
Gene Ontology
Molecular Function
GO:0008748 N-ethylmaleimide reductase activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0034567 chromate reductase activity
GO:0046857 oxidoreductase activity, acting on other nitrogenous compounds as donors, with NAD or NADP as acceptor
Biological Process
GO:0006805 xenobiotic metabolic process
GO:0018937 nitroglycerin metabolic process
GO:0046256 2,4,6-trinitrotoluene catabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8bpq, PDBe:8bpq, PDBj:8bpq
PDBsum8bpq
PubMed
UniProtP77258|NEMA_ECOLI N-ethylmaleimide reductase (Gene Name=nemA)

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