Structure of PDB 5k1k Chain A Binding Site BS03

Receptor Information
>5k1k Chain A (length=347) Species: 211586 (Shewanella oneidensis MR-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVENLFDTYKLNDTITLKNRILMAPLTRCMADANLVPTDDMVAYYARRAE
AGLIISEATIIRPDAQGYPNTPGIFTQAQIAGWRKVTDAVHANGGKIFVQ
LWHTGRVAHPHFFGGGDVLAPSAQKIEGSVPRMRELTYVTPKAVTVEDIQ
GLVRDYAKAAENVIEAGFDGVEIHGANGYLIDQFLHHDSNRRTDEYGGTP
VNMSRFALEVVDAIIARIGHDRTGLRISPGAYFNMASDSRDRVVFDYLLP
ELEKRDLAFVHIGIFDDSIEFDYLGGTASSYVRAHYGKTLVGVGSYSAET
ASKAIAEDKFDLIAIGRPFIANPDYVAKVRNSEELVAYSDEMLASLI
Ligand information
Ligand IDHBA
InChIInChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H
InChIKeyRGHHSNMVTDWUBI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C=O)O
CACTVS 3.341Oc1ccc(C=O)cc1
ACDLabs 10.04O=Cc1ccc(O)cc1
FormulaC7 H6 O2
NameP-HYDROXYBENZALDEHYDE
ChEMBLCHEMBL14193
DrugBankDB03560
ZINCZINC000000156709
PDB chain5k1k Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5k1k Structural dissection of Shewanella oneidensis old yellow enzyme 4 bound to a Meisenheimer complex and (nitro)phenolic ligands.
Resolution1.301 Å
Binding residue
(original residue number in PDB)		V171 F176 I226 R230
Binding residue
(residue number reindexed from 1)		V163 F168 I218 R222
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T35 H182 N185 Y187 R234 N242 D275
Catalytic site (residue number reindexed from 1) T27 H174 N177 Y179 R226 N234 D267
Enzyme Commision number 1.5.1.30: flavin reductase (NADPH).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0042602 riboflavin reductase (NADPH) activity
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5k1k, PDBe:5k1k, PDBj:5k1k
PDBsum5k1k
PubMed28869767
UniProtQ8EBV3

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