Structure of PDB 8cjm Chain A Binding Site BS02

Receptor Information
>8cjm Chain A (length=279) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVPWFPKKISDLDHCANRVLGFKDNVYRKRRKYFADLAMNYKHGDPIPKV
EFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYREDNIPQL
EDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFY
TPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLATCYFF
TVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITCKQEC
LITTFQDVYFVSESFEDAKEKMREFTKTI
Ligand information
Ligand IDUXL
InChIInChI=1S/C20H26N6O2/c1-2-25-18-17(19(27)23-20(25)28)26(11-13-6-5-7-13)16(22-18)10-14-12-24-9-4-3-8-15(24)21-14/h12-13H,2-11H2,1H3,(H,23,27,28)
InChIKeyXTQKTGYWGJOGNR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN1C(=O)NC(=O)c2n(CC3CCC3)c(Cc4cn5CCCCc5n4)nc12
OpenEye OEToolkits 2.0.7CCN1c2c(n(c(n2)Cc3cn4c(n3)CCCC4)CC5CCC5)C(=O)NC1=O
FormulaC20 H26 N6 O2
Name7-(cyclobutylmethyl)-3-ethyl-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
ChEMBL
DrugBank
ZINC
PDB chain8cjm Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8cjm Structure-Based Design of Xanthine-Imidazopyridines and -Imidazothiazoles as Highly Potent and In Vivo Efficacious Tryptophan Hydroxylase Inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y235 L236 P238 F241 T253 P268 H272 E317
Binding residue
(residue number reindexed from 1)		Y121 L122 P124 F127 T139 P154 H158 E203
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.16.4: tryptophan 5-monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016714 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced pteridine as one donor, and incorporation of one atom of oxygen
Biological Process
GO:0009072 aromatic amino acid metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:8cjm, PDBe:8cjm, PDBj:8cjm
PDBsum8cjm
PubMed37905925
UniProtP17752|TPH1_HUMAN Tryptophan 5-hydroxylase 1 (Gene Name=TPH1)

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