Structure of PDB 3eck Chain D Binding Site BS02

Receptor Information

>3eck Chain D (length=359) Species: 47914 (Brevibacterium fuscum)

EIPKPVAPAPDILRCAYAELVVTDLAKSRNFYVDVLGLHVSYEDENQIYL
RSFEEFIHHNLVLTKGPVAALKAMAFRVRTPEDVDKAEAYYQELGCRTER
RKDGFVKGIGDALRVEDPLGFPYEFFFETTHVERLHMRYDLYSAGELVRL
DHFNQVTPDVPRGRKYLEDLGFRVTEDIQDDEGTTYAAWMHRKGTVHDTA
LTGGNGPRLHHVAFSTHEKHNIIQICDKMGALRISDRIERGPGRHGVSNA
FYLYILDPDNHRIEIYTQDYYTGDPDNPTITWNVHDNQRRDWWGNPVVPS
WYTEASKVLDLDGNVQEIILRTDDSELEVTIGADGFSFTRAGDEDGSYHG
QASKGFKLG

Ligand information

• Ligand ID: XXG
• InChI: InChI=1S/C6H6O6S/c7-5-2-1-4(13(10,11)12)3-6(5,8)9/h1-3,8-9H,(H,10,11,12)
• InChIKey: JGCZOYLBGVHOFP-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C1=CC(=O)C(C=C1S(=O)(=O)O)(O)O
  CACTVS 3.341: OC1(O)C=C(C=CC1=O)[S](O)(=O)=O
  ACDLabs 10.04: O=S(=O)(O)C1=CC(O)(O)C(=O)C=C1
• Formula: C6 H6 O6 S
• Name: 3,3-dihydroxy-4-oxocyclohexa-1,5-diene-1-sulfonic acid;
  1,1-dihydroxy-2-keto-5-sulfonyl-cyclohexa-3,5-diene
• ZINC: ZINC000058638952
• PDB chain: 3eck Chain D Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3eck Intermediate in the O-O Bond Cleavage Reaction of an Extradiol Dioxygenase.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): H155 W192 H200 H214 R243 H248 V250 S251 Y257 E267 Y269 R293
• Binding residue (residue number reindexed from 1): H152 W189 H197 H211 R240 H245 V247 S248 Y254 E264 Y266 R290
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H155 H200 H214 H248 Y257 E267
• Catalytic site (residue number reindexed from 1): H152 H197 H211 H245 Y254 E264
• Enzyme Commision number: 1.13.11.15: 3,4-dihydroxyphenylacetate 2,3-dioxygenase.

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding
• GO:0051213 dioxygenase activity

External links

• PDB: RCSB:3eck, PDBe:3eck, PDBj:3eck
• PDBsum: 3eck
• PubMed: 18826259
• UniProt: Q45135