Structure of PDB 8c5e Chain A Binding Site BS02

Receptor Information
>8c5e Chain A (length=216) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DIISVALKRHSTKAFDASKKLTPEQAEQIKTLLQYSPSSQNSQPWHFIVA
STEEGKARVAKSAAGNYVFSERKMLDASHVVVFCAKTAMDDVWLKLVVDQ
EDADGRFATPEAKAANDKGRKFTADMHRKDLHDDAEWMAKQVYLNVGNFL
LGVAALGLDAVPIEGFDAAILDAEFGLKEKGYTSLVVVPVGHHSVEDFNA
TLPKSRLPQNITLTEV
Ligand information
Ligand IDNIO
InChIInChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
InChIKeyPVNIIMVLHYAWGP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)c1cccnc1
OpenEye OEToolkits 1.5.0c1cc(cnc1)C(=O)O
CACTVS 3.341OC(=O)c1cccnc1
FormulaC6 H5 N O2
NameNICOTINIC ACID
ChEMBLCHEMBL573
DrugBankDB00627
ZINCZINC000000001795
PDB chain8c5e Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8c5e Structure and Dynamics of Three Escherichia coli NfsB Nitro-Reductase Mutants Selected for Enhanced Activity with the Cancer Prodrug CB1954.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		S40 Q41
Binding residue
(residue number reindexed from 1)		S39 Q40
Annotation score1
Enzymatic activity
Enzyme Commision number 1.-.-.-
1.5.1.34: 6,7-dihydropteridine reductase.
Gene Ontology
Molecular Function
GO:0003955 NAD(P)H dehydrogenase (quinone) activity
GO:0004155 6,7-dihydropteridine reductase activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0046857 oxidoreductase activity, acting on other nitrogenous compounds as donors, with NAD or NADP as acceptor
Biological Process
GO:0046256 2,4,6-trinitrotoluene catabolic process
Cellular Component
GO:0005829 cytosol
GO:0016020 membrane

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Cellular Component
External links
PDB RCSB:8c5e, PDBe:8c5e, PDBj:8c5e
PDBsum8c5e
PubMed36983061
UniProtP38489|NFSB_ECOLI Oxygen-insensitive NAD(P)H nitroreductase (Gene Name=nfsB)

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