Structure of PDB 3wrb Chain A Binding Site BS03
Receptor Information
>3wrb Chain A (length=409) Species:
13689
(Sphingomonas paucimobilis) [
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AKIIGGFAVSHTPTIAFAHDANKYDDPVWAPIFQGFEPVKQWLAEQKPDV
TFYVYNDHMTSFFEHYSHFALGVGEEYSPADEGGGQRDLPPIKGDPELAK
HIAECLVADEFDLAYWQGMGLDFGAFSPLSVLLPHEHGWPCRIVPLQCGV
LQHPIPKARRFWNFGRSLRRAIQSYPRDIKVAIAGTGGLSHQVHGERAGF
NNTEWDMEFMERLANDPESLLGATVTDLAKKGGWEGAEVVMWLLMRGALS
PEVKTLHQSYFLPSMTAIATMLFEDQGDAAPPAESDEALRARAKRELAGV
EEIEGTYPFTIDRAVKGFRINHFLHRLIEPDFRKRFVEDPEGLFAESDLT
EEEKSLIRNRDWIGMIHYGVIFFMLEKMAAVLGIGNIDVYAAFRGLSVPE
FQKTRNAAI
Ligand information
Ligand ID
GDE
InChI
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
InChIKey
LNTHITQWFMADLM-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.2
c1c(cc(c(c1O)O)O)C(=O)O
CACTVS 3.370
OC(=O)c1cc(O)c(O)c(O)c1
ACDLabs 12.01
O=C(O)c1cc(O)c(O)c(O)c1
Formula
C7 H6 O5
Name
3,4,5-trihydroxybenzoic acid;
Gallate
ChEMBL
CHEMBL288114
DrugBank
ZINC
ZINC000000001504
PDB chain
3wrb Chain B Residue 502 [
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Receptor-Ligand Complex Structure
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PDB
3wrb
Molecular Mechanism of Strict Substrate Specificity of an Extradiol Dioxygenase, DesB, Derived from Sphingobium sp. SYK-6
Resolution
2.1 Å
Binding residue
(original residue number in PDB)
P14 H192 T267
Binding residue
(residue number reindexed from 1)
P13 H191 T266
Annotation score
1
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
PDBsum
3wrb
PubMed
24657997
UniProt
G2IKE5
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