Structure of PDB 4whr Chain B Binding Site BS05

Receptor Information
>4whr Chain B (length=238) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAQDNSRFVIRDRNWHPKALTPDYKTSIARSPRQALVSIPQSISETTGPN
FSHLGFGAHDHDLLLNFNNGGLPIGERIIVAGRVVDQYGKPVPNTLVEMW
QANAGGRYRHKNDRYLAPLDPNFGGVGRCLTDSDGYYSFRTIKPGPYPWR
NGPNDWRPAHIHFGISGPSIATKLITQLYFEGDPLIPMCPIVKSIANPEA
VQQLIAKLDMNNANPMDCLAYRFDIVLRGQRKTHFENC
Ligand information
Ligand ID3NJ
InChIInChI=1S/C6H3FO3/c7-4-1-2-5(8)10-6(9)3-4/h1-3H
InChIKeyMARYQJLDFKFFCO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C1=CC(=O)OC(=O)C=C1F
CACTVS 3.385FC1=CC(=O)OC(=O)C=C1
ACDLabs 12.01FC=1C=CC(=O)OC(=O)C=1
FormulaC6 H3 F O3
Name4-fluorooxepine-2,7-dione
ChEMBL
DrugBank
ZINCZINC000221478670
PDB chain4whr Chain B Residue 607 [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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PDB4whr Crystal structures of alkylperoxo and anhydride intermediates in an intradiol ring-cleaving dioxygenase.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		Y447 W449 R457 H460 H462 I491
Binding residue
(residue number reindexed from 1)		Y147 W149 R157 H160 H162 I191
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y408 Y447 R457 H460 H462
Catalytic site (residue number reindexed from 1) Y108 Y147 R157 H160 H162
Enzyme Commision number 1.13.11.3: protocatechuate 3,4-dioxygenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005506 iron ion binding
GO:0008199 ferric iron binding
GO:0016702 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
GO:0018578 protocatechuate 3,4-dioxygenase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0009056 catabolic process
GO:0019619 3,4-dihydroxybenzoate catabolic process
GO:0042952 beta-ketoadipate pathway

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4whr, PDBe:4whr, PDBj:4whr
PDBsum4whr
PubMed25548185
UniProtP00437|PCXB_PSEPU Protocatechuate 3,4-dioxygenase beta chain (Gene Name=pcaH)

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