Structure of PDB 6ico Chain C Binding Site BS02

Receptor Information

>6ico Chain C (length=344) Species: 303 (Pseudomonas putida)

NDEREYLRHFWHPVCTVTELEKAHPSSLGPLAVKLLNEQLVVAKLGDEYV
AMRDRCAHRSAKLSLGTVSGNRLQCPYHGWQYDTHGACQLVPACPNSPIP
NKAKVDRFDCEERYGLIWIRLDSSFDCTEIPYFSAANDPRLRIVIQEPYW
WDATAERRWENFTDFSHFAFIHPGTLFDPNNAEPPIVPMDRFNGQFRFVY
DTPEDMAVPNQAPIGSFSYTCSMPFAINLEVSKYSSSSLHVLFNVSCPVD
SHTTKNFLIFAREQSDDSDYLHIAFNDLVFAEDKPVIESQWPKDAPADEV
SVVADKVSIQYRKWLRELKEAHKEGSQAFRSALLDPVIESDRSY

Ligand information

• Ligand ID: CO
• InChI: InChI=1S/Co/q+2
• InChIKey: XLJKHNWPARRRJB-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Co+2]
  CACTVS 3.341: [Co++]
• Formula: Co
• Name: COBALT (II) ION
• DrugBank: DB14205
• PDB chain: 6ico Chain C Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6ico Structural and Mechanistic Insights into Caffeine Degradation by the Bacterial N-Demethylase Complex.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): N167 H173 H178 D289
• Binding residue (residue number reindexed from 1): N161 H167 H172 D283
• 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:6ico, PDBe:6ico, PDBj:6ico
• PDBsum: 6ico
• PubMed: 31412262
• UniProt: H9N289|NDMA_PSEPU Methylxanthine N1-demethylase NdmA (Gene Name=ndmA)