Structure of PDB 3gts Chain A Binding Site BS03

Receptor Information

>3gts Chain A (length=341) Species: 40324 (Stenotrophomonas maltophilia)

ATFVRNAWYVAALPEELSEKPLGRTILDTPLALYRQPDGVVAALLDICPH
RFAPLSDGILVNGHLQCPYHGLEFDGGGQCVHNPHGNGARPASLNVRSFP
VVERDALIWIWPGDPALADPGAIPDFGCRVDPAYRTVGGYGHVDCNYKLL
VDNLMDLGHAQYVHRANAQTDAFDRLEREVIVGDGEIQALMKIPGGTPSV
LMAKFLRGANTPVDAWNDIRWNKVSAMLNFIAVAPEGTPKEQSIHSRGTH
ILTPETEASCHYFFGSSRNFGIDDPEMDGVLRSWQAQALVKEDKVVVEAI
ERRRAYVEANGIRPAMLSCDEAAVRVSREIEKLEQLEAARL

Ligand information

• Ligand ID: D3M
• InChI: InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: IWEDIXLBFLAXBO-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: COc1c(Cl)ccc(Cl)c1C(O)=O
  OpenEye OEToolkits 1.5.0: COc1c(ccc(c1C(=O)O)Cl)Cl
  ACDLabs 10.04: Clc1ccc(Cl)c(c1OC)C(=O)O
• Formula: C8 H6 Cl2 O3
• Name: 3,6-dichloro-2-methoxybenzoic acid;
  Dicamba
• ChEMBL: CHEMBL476936
• ZINC: ZINC000000126322
• PDB chain: 3gts Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3gts Dicamba monooxygenase: structural insights into a dynamic Rieske oxygenase that catalyzes an exocyclic monooxygenation.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): N230 H251 W285
• Binding residue (residue number reindexed from 1): N229 H250 W284
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 1.14.15.-

Gene Ontology

Molecular Function

• GO:0004497 monooxygenase activity
• GO:0016491 oxidoreductase activity
• GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
• GO:0046872 metal ion binding
• GO:0051537 2 iron, 2 sulfur cluster binding

Biological Process

• GO:0009056 catabolic process

External links

• PDB: RCSB:3gts, PDBe:3gts, PDBj:3gts
• PDBsum: 3gts
• PubMed: 19616009
• UniProt: Q5S3I3|DDMC_STEMA Dicamba O-demethylase, oxygenase component (Gene Name=ddmC)