Structure of PDB 6icn Chain B Binding Site BS03

Receptor Information
>6icn Chain B (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 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 chain6icn Chain B Residue 402 [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)		F168 F174 P219 L248 N282 F286
Binding residue
(residue number reindexed from 1)		F162 F168 P213 L242 N276 F280
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:6icn, PDBe:6icn, PDBj:6icn
PDBsum6icn
PubMed31412262
UniProtH9N289|NDMA_PSEPU Methylxanthine N1-demethylase NdmA (Gene Name=ndmA)

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