Structure of PDB 3vsj Chain B Binding Site BS02

Receptor Information

>3vsj Chain B (length=303) Species: 543891 (Comamonas testosteroni CNB-1)

MQGEIIAGFLAPHPPHLVYGENPPQNEPRSQGGWEVLRWAYERARERLDA
MKPDVLLVHSPHWITSVGHHFLGVPELSGKSVDPIFPNVFRYDFSLNVDV
ELAEACAEEGRKAGLVTKMMRNPKFRVDYGTITTLHLIRPQWDIPVVGIS
ANNSPYYLNTKEGMSEMDVLGKATREAIRKTGRKAVLLASNTLSHWHFHE
EPTIPEDMSKEYPATMAGYQWDIRMIELMRQGKTSEVFKLLPQFIDEAFA
EVKSGAFTWMHAAMQYPELAAELFGYGTVIGTGNAVMEWDLRKAGLSMLG
AAD

Ligand information

• Ligand ID: 2XP
• InChI: InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-2,4,7H,3H2,(H,9,10)/b2-1-,7-5-
• InChIKey: IZBQCPKKCVTOTK-PQZOIKATSA-N
• SMILES:
  ACDLabs 12.01: O=C(O)C(=[N@H])C/C=C\C=O
  CACTVS 3.370: OC(=O)C(=N)C\C=C/C=O
  CACTVS 3.370: OC(=O)C(=N)CC=CC=O
  OpenEye OEToolkits 1.7.6: C(C=CC=O)C(=N)C(=O)O
  OpenEye OEToolkits 1.7.6: [H]/N=C(/C/C=C\C=O)\C(=O)O
• Formula: C6 H7 N O3
• Name: (2Z,4Z)-2-imino-6-oxohex-4-enoic acid
• PDB chain: 3vsj Chain B Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3vsj Structures of aminophenol dioxygenase in complex with intermediate, product and inhibitor
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): H13 P15 T192 H195 E251 T282
• Binding residue (residue number reindexed from 1): H13 P15 T192 H195 E251 T282
• Annotation score: 2

Enzymatic activity

• Enzyme Commision number: 1.13.11.74: 2-aminophenol 1,6-dioxygenase.
  1.13.11.76: 2-amino-5-chlorophenol 1,6-dioxygenase.

Gene Ontology

Molecular Function

• GO:0008198 ferrous iron binding
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding
• GO:0051213 dioxygenase activity

Biological Process

• GO:0009056 catabolic process

External links

• PDB: RCSB:3vsj, PDBe:3vsj, PDBj:3vsj
• PDBsum: 3vsj
• PubMed: 23275161
• UniProt: Q6J1Z6|AMNB_COMTE 2-aminophenol 1,6-dioxygenase subunit beta (Gene Name=cnbCb)