Structure of PDB 5bwh Chain C Binding Site BS02

Receptor Information
>5bwh Chain C (length=357) Species: 47914 (Brevibacterium fuscum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIPKPVAPAPDILRCAYAELVVTDLAKSRNFYVDVLGLHVSYEDENQIYL
RSFEEFIHHNLVLTKGPVAALKAMAFRVRTPEDVDKAEAYYQELGCRTER
RKDGFVKGIGDALRVEDPLGFPYEFFFETTHVERLHMRYDLYSAGELVRL
DHFNQVTPDVPRGRKYLEDLGFRVTEDIQDDEGTTYAAWMHRKGTVCDTA
LTGGNGPRLHHVAFSTHEKHNIIQICDKMGALRISDRIERGPGRHGVSNA
FYLYILDPDNHRIEIYTQDYYTGDPDNPTITWNVHDNQRRDWWGNPVVPS
WYTEASKVLDLDGNVQEIIERTDDSELEVTIGADGFSFTRAGDEDGSYHG
QASKGFK
Ligand information
Ligand IDDHY
InChIInChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
InChIKeyCFFZDZCDUFSOFZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(cc1CC(=O)O)O)O
CACTVS 3.341OC(=O)Cc1ccc(O)c(O)c1
ACDLabs 10.04O=C(O)Cc1cc(O)c(O)cc1
FormulaC8 H8 O4
Name2-(3,4-DIHYDROXYPHENYL)ACETIC ACID
ChEMBLCHEMBL1284
DrugBankDB01702
ZINCZINC000000388555
PDB chain5bwh Chain C Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5bwh A Long-Lived Fe(III)-(Hydroperoxo) Intermediate in the Active H200C Variant of Homoprotocatechuate 2,3-Dioxygenase: Characterization by Mossbauer, Electron Paramagnetic Resonance, and Density Functional Theory Methods.
Resolution1.46 Å
Binding residue
(original residue number in PDB)		H155 W192 H214 R243 H248 V250 S251 Y257 E267 R293
Binding residue
(residue number reindexed from 1)		H152 W189 H211 R240 H245 V247 S248 Y254 E264 R290
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H155 C200 H214 H248 Y257 E267
Catalytic site (residue number reindexed from 1) H152 C197 H211 H245 Y254 E264
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity

View graph for
Molecular Function
External links
PDB RCSB:5bwh, PDBe:5bwh, PDBj:5bwh
PDBsum5bwh
PubMed26485328
UniProtQ45135

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