Structure of PDB 4z6w Chain C Binding Site BS02

Receptor Information
>4z6w Chain C (length=353) Species: 47914 (Brevibacterium fuscum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIPKPVAPAPDILRCAYAELVVTDLAKSRNFYVDVLGLHVSYEDENQIYL
RSFEEFIHHNLVLTKGPVAALKAMAFRVRTPEDVDKAEAYYQELGCRTER
RKDGFVKGIGDALRVEDPLGFPYEFFFETTHVERLHMRYDLYSAGELVRL
DHFNQVTPDVPRGRKYLEDLGFRVTEDIQDDEGTTYAAWMHRKGTVNDTA
LTGGNGPRLHHVAFSTHEKHNIIQICDKMGALRISDRIERGPGRHGVSNA
FYLYILDPDNHRIEIYTQDYYTGDPDNPTITWNVHDNQRRDWWGNPVVPS
WYTEASKVLDLDGNVQEIIERTDDSELEVTIGADGFSFTRAGDEDGSYHG
QAS
Ligand information
Ligand ID4NC
InChIInChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H
InChIKeyXJNPNXSISMKQEX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1ccc(cc1O)[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)c1cc(O)c(O)cc1
OpenEye OEToolkits 1.5.0c1cc(c(cc1[N+](=O)[O-])O)O
FormulaC6 H5 N O4
Name4-NITROCATECHOL
ChEMBLCHEMBL42423
DrugBankDB03407
ZINCZINC000034800312
PDB chain4z6w 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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PDB4z6w Structural Basis for Substrate and Oxygen Activation in Homoprotocatechuate 2,3-Dioxygenase: Roles of Conserved Active Site Histidine 200.
Resolution1.57 Å
Binding residue
(original residue number in PDB)		H155 W192 H214 R243 H248 V250 Y257 E267 R293
Binding residue
(residue number reindexed from 1)		H152 W189 H211 R240 H245 V247 Y254 E264 R290
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H155 N200 H214 H248 Y257 E267
Catalytic site (residue number reindexed from 1) H152 N197 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:4z6w, PDBe:4z6w, PDBj:4z6w
PDBsum4z6w
PubMed26267790
UniProtQ45135

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