Structure of PDB 3wku Chain B Binding Site BS02

Receptor Information

>3wku Chain B (length=405) Species: 627192 (Sphingobium sp. SYK-6)

AKIIGGFAVSHTPTIAFAHDANKYDDPVWAPIFQGFEPVKQWLAEQKPDV
TFYVYNDHMTSFFEHYSHFALGVGEEYSPADEGGGQRDLPPIKGDPELAK
HIAECLVADEFDLAYWQGMGLDHGAFSPLSVLLPHEHGWPCRIVPLQCGV
LQHPIPKARRFWNFGRSLRRAIQSYPRDIKVAIAGTGGLSHQVHGERAGF
NNTEWDMEFMERLANDPESLLGATVTDLAKKGGWEGAEVVMWLLMRGALS
PEVKTLHQSYFLPSMTAIATMLFEDQGDAAPPAESDEALRARAKRELAGV
EEIEGTYPFTIDRAVKGFRINHFLHRLIEPDFRKRFVEDPEGLFAESDLT
EEEKSLIRNRDWIGMIHYGVIFFMLEKMAAVLGIGNIDVYAAFRGLSVPE
FQKTR

Ligand information

• Ligand ID: FE
• InChI: InChI=1S/Fe/q+3
• InChIKey: VTLYFUHAOXGGBS-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: [Fe+3]
• Formula: Fe
• Name: FE (III) ION
• DrugBank: DB13949
• PDB chain: 3wku Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3wku Molecular Mechanism of Strict Substrate Specificity of an Extradiol Dioxygenase, DesB, Derived from Sphingobium sp. SYK-6
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): H12 N57 H59 E239
• Binding residue (residue number reindexed from 1): H11 N56 H58 E238
• 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

External links

• PDB: RCSB:3wku, PDBe:3wku, PDBj:3wku
• PDBsum: 3wku
• PubMed: 24657997
• UniProt: G2IKE5