Structure of PDB 6icp Chain C Binding Site BS03

Receptor Information
>6icp 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 IDCFF
InChIInChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKeyRYYVLZVUVIJVGH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cn1cnc2N(C)C(=O)N(C)C(=O)c12
ACDLabs 10.04O=C2N(c1ncn(c1C(=O)N2C)C)C
OpenEye OEToolkits 1.5.0Cn1cnc2c1C(=O)N(C(=O)N2C)C
FormulaC8 H10 N4 O2
NameCAFFEINE;
3,7-DIHYDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE
ChEMBLCHEMBL113
DrugBankDB00201
ZINCZINC000000001084
PDB chain6icp 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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PDB6icp Structural and Mechanistic Insights into Caffeine Degradation by the Bacterial N-Demethylase Complex.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F168 L248 Q282 V285
Binding residue
(residue number reindexed from 1)		F162 L232 Q266 V269
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:6icp, PDBe:6icp, PDBj:6icp
PDBsum6icp
PubMed31412262
UniProtH9N289|NDMA_PSEPU Methylxanthine N1-demethylase NdmA (Gene Name=ndmA)

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