Structure of PDB 3wr9 Chain B Binding Site BS04

Receptor Information
>3wr9 Chain B (length=416) Species: 13689 (Sphingomonas paucimobilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKIIGGFAVSHTPTIAFAHDANKYDDPVWAPIFQGFEPVKQWLAEQKPDV
TFYVYNDHMTSFFEHYSHFALGVGEEYSPADEGGGQRDLPPIKGDPELAK
HIAECLVADEFDLAYWQGMGLDHGAFSPLSVLLPHEHGWPCRIVPLQCGV
LQHPIPKARRFWNFGRSLRRAIQSYPRDIKVAIAGTGGLSHQVHGERAGF
NNTEWDMEFMERLANDPESLLGATVTDLAKKGGWEGAEVVMWLLMRGALS
PEVKTLHQSYFLPSMTAIATMLFEDQGDAAPPAESDEALRARAKRELAGV
EEIEGTYPFTIDRAVKGFRINHFLHRLIEPDFRKRFVEDPEGLFAESDLT
EEEKSLIRNRDWIGMIHYGVIFFMLEKMAAVLGIGNIDVYAAFRGLSVPE
FQKTRNAAITYSVAGK
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 chain3wr9 Chain B Residue 503 [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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PDB3wr9 Molecular Mechanism of Strict Substrate Specificity of an Extradiol Dioxygenase, DesB, Derived from Sphingobium sp. SYK-6
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H12 T13 P14 H59 H124 H192 V194 T267
Binding residue
(residue number reindexed from 1)		H11 T12 P13 H58 H123 H191 V193 T266
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:3wr9, PDBe:3wr9, PDBj:3wr9
PDBsum3wr9
PubMed24657997
UniProtG2IKE5

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