Structure of PDB 1q0c Chain A Binding Site BS02

Receptor Information
>1q0c Chain A (length=319) Species: 47914 (Brevibacterium fuscum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIPKPVAPAPDILRCAYAELVVTDLAKSRNFYVDVLGLHVSYEDENQIYL
RSFEEFIHHNLVLTKGPVAALKAMAFRVRTPEDVDKAEAYYQELGCRTER
RKDGFVKGIGDALRVEDPLGFPYEFFFETTHVERLHMRYDLYSAGELVRL
DHFNQVTPDVPRGRKYLEDLGFRVTEDIQDDEGTTYAAWMHRKGTVHDTA
LTGGNGPRLHHVAFSTHEKHNIIQICDKMGALRISDRIERGPGRHGVSNA
FYLYILDPDNHRIEIYTQDYYTGDPDNPTITWNVHDNQRRDWWGNPVVPS
WYTEASKVLDLDGNVQEII
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 chain1q0c Chain A Residue 999 [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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PDB1q0c Crystallographic comparison of manganese- and iron-dependent homoprotocatechuate 2,3-dioxygenases.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H155 W192 H200 H214 R243 H248 V250 S251 Y257 E267 R293 W304
Binding residue
(residue number reindexed from 1)		H152 W189 H197 H211 R240 H245 V247 S248 Y254 E264 R290 W301
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H155 H200 H214 H248 Y257 E267
Catalytic site (residue number reindexed from 1) H152 H197 H211 H245 Y254 E264
Enzyme Commision number 1.13.11.15: 3,4-dihydroxyphenylacetate 2,3-dioxygenase.
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity

View graph for
Molecular Function
External links
PDB RCSB:1q0c, PDBe:1q0c, PDBj:1q0c
PDBsum1q0c
PubMed15028678
UniProtQ45135

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