Structure of PDB 6icn Chain B Binding Site BS01

Receptor Information

>6icn Chain B (length=344) Species: 303 (Pseudomonas putida)

NDEREYLRHFWHPVCTVTELEKAHPSSLGPLAVKLLNEQLVVAKLGDEYV
AMRDRCAHRSAKLSLGTVSGNRLQCPYHGWQYDTHGACQLVPACPNSPIP
NKAKVDRFDCEERYGLIWIRLDSSFDCTEIPYFSAANDPRLRIVIQEPYW
WDATAERRWENFTDFSHFAFIHPGTLFDPNNAEPPIVPMDRFNGQFRFVY
DTPEDMAVPNQAPIGSFSYTCSMPFAINLEVSKYSSSSLHVLFNVSCPVD
SHTTKNFLIFAREQSDDSDYLHIAFNDLVFAEDKPVIESQWPKDAPADEV
SVVADKVSIQYRKWLRELKEAHKEGSQAFRSALLDPVIESDRSY

Ligand information

• Ligand ID: FES
• InChI: InChI=1S/2Fe.2S
• InChIKey: NIXDOXVAJZFRNF-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: [Fe]1S[Fe]S1
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: S1[Fe]S[Fe]1
• Formula: Fe2 S2
• Name: FE2/S2 (INORGANIC) CLUSTER
• PDB chain: 6icn Chain B Residue 400

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6icn Structural and Mechanistic Insights into Caffeine Degradation by the Bacterial N-Demethylase Complex.
• Resolution: 1.65 Å
• Binding residue (original residue number in PDB): C62 H64 R65 C81 Y83 H84 W86
• Binding residue (residue number reindexed from 1): C56 H58 R59 C75 Y77 H78 W80
• 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:6icn, PDBe:6icn, PDBj:6icn
• PDBsum: 6icn
• PubMed: 31412262
• UniProt: H9N289|NDMA_PSEPU Methylxanthine N1-demethylase NdmA (Gene Name=ndmA)