Structure of PDB 3wrb Chain A Binding Site BS02

Receptor Information
>3wrb Chain A (length=409) Species: 13689 (Sphingomonas paucimobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKIIGGFAVSHTPTIAFAHDANKYDDPVWAPIFQGFEPVKQWLAEQKPDV
TFYVYNDHMTSFFEHYSHFALGVGEEYSPADEGGGQRDLPPIKGDPELAK
HIAECLVADEFDLAYWQGMGLDFGAFSPLSVLLPHEHGWPCRIVPLQCGV
LQHPIPKARRFWNFGRSLRRAIQSYPRDIKVAIAGTGGLSHQVHGERAGF
NNTEWDMEFMERLANDPESLLGATVTDLAKKGGWEGAEVVMWLLMRGALS
PEVKTLHQSYFLPSMTAIATMLFEDQGDAAPPAESDEALRARAKRELAGV
EEIEGTYPFTIDRAVKGFRINHFLHRLIEPDFRKRFVEDPEGLFAESDLT
EEEKSLIRNRDWIGMIHYGVIFFMLEKMAAVLGIGNIDVYAAFRGLSVPE
FQKTRNAAI
Ligand information
Ligand IDGDE
InChIInChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
InChIKeyLNTHITQWFMADLM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1c(cc(c(c1O)O)O)C(=O)O
CACTVS 3.370OC(=O)c1cc(O)c(O)c(O)c1
ACDLabs 12.01O=C(O)c1cc(O)c(O)c(O)c1
FormulaC7 H6 O5
Name3,4,5-trihydroxybenzoic acid;
Gallate
ChEMBLCHEMBL288114
DrugBank
ZINCZINC000000001504
PDB chain3wrb Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wrb Molecular Mechanism of Strict Substrate Specificity of an Extradiol Dioxygenase, DesB, Derived from Sphingobium sp. SYK-6
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E377 N387 Y391
Binding residue
(residue number reindexed from 1)		E376 N386 Y390
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H12 H59 H192 E239
Catalytic site (residue number reindexed from 1) H11 H58 H191 E238
Enzyme Commision number 1.13.11.58: linoleate 9S-lipoxygenase.
Gene Ontology
Molecular Function
GO:0008198 ferrous iron binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity

View graph for
Molecular Function
External links
PDB RCSB:3wrb, PDBe:3wrb, PDBj:3wrb
PDBsum3wrb
PubMed24657997
UniProtG2IKE5

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