Structure of PDB 8qes Chain A Binding Site BS02

Receptor Information
>8qes 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]
DIISVALKRHSTKAFDASKKLTPEQAEQIKTLLQYSPSSTNSQPWHFIVA
STEEGKARVAKSAAGNYVFNERKMLDASHVVVFCAKTAMDDVWLKLVVDQ
EDADGRFATPEAKAANDKGRKFFADMHRKDLHDDAEWMAKQVYLNVGNFL
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 chain8qes Chain A Residue 302 [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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PDB8qes The structure of E coli NfsB nitroreducasr with unnatural amino acids at position 124
Resolution2.48 Å
Binding residue
(original residue number in PDB)		T41 X124
Binding residue
(residue number reindexed from 1)		T40 X123
Annotation score1
External links
PDB RCSB:8qes, PDBe:8qes, PDBj:8qes
PDBsum8qes
PubMed
UniProtP38489|NFSB_ECOLI Oxygen-insensitive NAD(P)H nitroreductase (Gene Name=nfsB)

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