Structure of PDB 8bpq Chain B Binding Site BS01

Receptor Information
>8bpq Chain B (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 IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain8bpq Chain B Residue 401 [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)		P25 L26 T27 A59 Q101 H182 H185 R234 W276 G302 A303 G324 R325 Y352
Binding residue
(residue number reindexed from 1)		P22 L23 T24 A56 Q98 H179 H182 R231 W273 G299 A300 G321 R322 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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