Structure of PDB 6icq Chain C Binding Site BS03

Receptor Information
>6icq Chain C (length=334) 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
DTPIGSFSYTCSMPFAINLEVSKYSSSSLHVLFNVSCPVDSHTTKNFLIF
AREQSDDSDYLHIAFQDLVLAEDKPVIESQWPKDAPADEVSVVADKVSIQ
YRKWLRELKEAHKEGSQAFRSALLDPVIESDRSY
Ligand information
Ligand ID37T
InChIInChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
InChIKeyYAPQBXQYLJRXSA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cn1cnc2c1C(=O)NC(=O)N2C
CACTVS 3.341Cn1cnc2N(C)C(=O)NC(=O)c12
ACDLabs 10.04O=C2N(c1ncn(c1C(=O)N2)C)C
FormulaC7 H8 N4 O2
NameTHEOBROMINE;
3,7-DIMETHYLXANTHINE;
3,7-DIMETHYLPURINE-2,6-DIONE
ChEMBLCHEMBL1114
DrugBankDB01412
ZINCZINC000000002151
PDB chain6icq Chain C Residue 402 [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)		F168 L248
Binding residue
(residue number reindexed from 1)		F162 L232
Annotation score5
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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