Structure of PDB 6icn Chain A Binding Site BS02

Receptor Information
>6icn Chain A (length=344) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NDEREYLRHFWHPVCTVTELEKAHPSSLGPLAVKLLNEQLVVAKLGDEYV
AMRDRCAHRSAKLSLGTVSGNRLQCPYHGWQYDTHGACQLVPACPNSPIP
NKAKVDRFDCEERYGLIWIRLDSSFDCTEIPYFSAANDPRLRIVIQEPYW
WDATAERRWENFTDFSHFAFIHPGTLFDPNNAEPPIVPMDRFNGQFRFVY
DTPEDMAVPNQAPIGSFSYTCSMPFAINLEVSKYSSSSLHVLFNVSCPVD
SHTTKNFLIFAREQSDDSDYLHIAFNDLVFAEDKPVIESQWPKDAPADEV
SVVADKVSIQYRKWLRELKEAHKEGSQAFRSALLDPVIESDRSY
Ligand information
Ligand IDCO
InChIInChI=1S/Co/q+2
InChIKeyXLJKHNWPARRRJB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Co+2]
CACTVS 3.341[Co++]
FormulaCo
NameCOBALT (II) ION
ChEMBL
DrugBankDB14205
ZINC
PDB chain6icn Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6icn Structural and Mechanistic Insights into Caffeine Degradation by the Bacterial N-Demethylase Complex.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		N167 H173 H178 D289
Binding residue
(residue number reindexed from 1)		N161 H167 H172 D283
Annotation score1
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6icn, PDBe:6icn, PDBj:6icn
PDBsum6icn
PubMed31412262
UniProtH9N289|NDMA_PSEPU Methylxanthine N1-demethylase NdmA (Gene Name=ndmA)

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