Structure of PDB 2iga Chain C Binding Site BS02

Receptor Information

>2iga Chain C (length=359) Species: 47914 (Brevibacterium fuscum)

EIPKPVAPAPDILRCAYAELVVTDLAKSRNFYVDVLGLHVSYEDENQIYL
RSFEEFIHHNLVLTKGPVAALKAMAFRVRTPEDVDKAEAYYQELGCRTER
RKDGFVKGIGDALRVEDPLGFPYEFFFETTHVERLHMRYDLYSAGELVRL
DHFNQVTPDVPRGRKYLEDLGFRVTEDIQDDEGTTYAAWMHRKGTVHDTA
LTGGNGPRLHHVAFSTHEKHNIIQICDKMGALRISDRIERGPGRHGVSNA
FYLYILDPDNHRIEIYTQDYYTGDPDNPTITWNVHDNQRRDWWGNPVVPS
WYTEASKVLDLDGNVQEIIERTDDSELEVTIGADGFSFTRAGDEDGSYHG
QASKGFKLG

Ligand information

• Ligand ID: XX2
• InChI: InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,6,9H/t6-/m1/s1
• InChIKey: KJBVYJMPBKCQJZ-ZCFIWIBFSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C1=CC(=O)[C](C=C1[N+](=O)[O-])O
  ACDLabs 10.04: O=[N+]([O-])C1=CC(O)C(=O)C=C1
  CACTVS 3.385: O[C]1C=C(C=CC1=O)[N+]([O-])=O
• Formula: C6 H4 N O4
• Name: 1-KETO,2-HYDROXY,4-NITROBENZENE, 1 ELECTRON OXIDIZED
• PDB chain: 2iga Chain C Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2iga Crystal structures of Fe2+ dioxygenase superoxo, alkylperoxo, and bound product intermediates
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): H155 W192 H200 H214 H248 V250 S251 Y257 E267 R293
• Binding residue (residue number reindexed from 1): H152 W189 H197 H211 H245 V247 S248 Y254 E264 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:2iga, PDBe:2iga, PDBj:2iga
• PDBsum: 2iga
• PubMed: 17446402
• UniProt: Q45135