Structure of PDB 6icp Chain A Binding Site BS02

Receptor Information

>6icp Chain A (length=335) Species: 303 (Pseudomonas putida)

NDEREYLRHFWHPVCTVTELEKAHPSSLGPLAVKLLNEQLVVAKLGDEYV
AMRDRCAHRSAKLSLGTVSGNRLQCPYHGWQYDTHGACQLVPACPNSPIP
NKAKVDRFDCEERYGLIWIRLDSSFDCTEIPYFSAANDPRLRIVIQEPYW
WDATAERRWENFTDFSHFAFIHPGTLFDPNNAEPPIVPMDRFNGQFRFVY
DTPPIGSFSYTCSMPFAINLEVSKYSSSSLHVLFNVSCPVDSHTTKNFLI
FAREQSDDSDYLHIAFQDLVLAEDKPVIESQWPKDAPADEVSVVADKVSI
QYRKWLRELKEAHKEGSQAFRSALLDPVIESDRSY

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: 6icp Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6icp Structural and Mechanistic Insights into Caffeine Degradation by the Bacterial N-Demethylase Complex.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): N167 H173 H178 D289
• Binding residue (residue number reindexed from 1): N161 H167 H172 D274
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.14.13.178: methylxanthine N(1)-demethylase.

Gene Ontology

Molecular Function

• GO:0016491 oxidoreductase activity
• GO:0032451 demethylase activity
• GO:0046872 metal ion binding
• GO:0051537 2 iron, 2 sulfur cluster binding

Biological Process

• GO:0009820 alkaloid metabolic process
• GO:0009822 alkaloid catabolic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:6icp, PDBe:6icp, PDBj:6icp
• PDBsum: 6icp
• PubMed: 31412262
• UniProt: H9N289|NDMA_PSEPU Methylxanthine N1-demethylase NdmA (Gene Name=ndmA)