Structure of PDB 6icq Chain B Binding Site BS01

Receptor Information
>6icq Chain B (length=333) 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
DPIGSFSYTCSMPFAINLEVSKYSSSSLHVLFNVSCPVDSHTTKNFLIFA
REQSDDSDYLHIAFQDLVLAEDKPVIESQWPKDAPADEVSVVADKVSIQY
RKWLRELKEAHKEGSQAFRSALLDPVIESDRSY
Ligand information
Ligand IDFES
InChIInChI=1S/2Fe.2S
InChIKeyNIXDOXVAJZFRNF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[Fe]1S[Fe]S1
CACTVS 3.341
OpenEye OEToolkits 1.5.0		S1[Fe]S[Fe]1
FormulaFe2 S2
NameFE2/S2 (INORGANIC) CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain6icq Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6icq Structural and Mechanistic Insights into Caffeine Degradation by the Bacterial N-Demethylase Complex.
Resolution1.9 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 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:6icq, PDBe:6icq, PDBj:6icq
PDBsum6icq
PubMed31412262
UniProtH9N289|NDMA_PSEPU Methylxanthine N1-demethylase NdmA (Gene Name=ndmA)

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