Structure of PDB 8cjn Chain A Binding Site BS02

Receptor Information
>8cjn Chain A (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVPWFPKKISDLDHCANRVLMYGSELDADHPGFKDNVYRKRRKYFADLAM
NYKHGDPIPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKY
CGYREDNIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCT
QYVRHSSDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEE
AVQKLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKP
FDPKITCKQECLITTFQDVYFVSESFEDAKEKMREFTKTIK
Ligand information
Ligand IDUX3
InChIInChI=1S/C28H28N6O2/c1-2-33-26-25(27(35)31-28(33)36)34(17-19-11-13-21(14-12-19)20-8-4-3-5-9-20)24(30-26)16-22-18-32-15-7-6-10-23(32)29-22/h3-5,8-9,11-14,18H,2,6-7,10,15-17H2,1H3,(H,31,35,36)
InChIKeyADTIQGKCZQHSQW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1c2c(n(c(n2)Cc3cn4c(n3)CCCC4)Cc5ccc(cc5)c6ccccc6)C(=O)NC1=O
CACTVS 3.385CCN1C(=O)NC(=O)c2n(Cc3ccc(cc3)c4ccccc4)c(Cc5cn6CCCCc6n5)nc12
FormulaC28 H28 N6 O2
Name3-ethyl-7-[(4-phenylphenyl)methyl]-8-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)purine-2,6-dione
ChEMBL
DrugBank
ZINC
PDB chain8cjn 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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PDB8cjn Structure-Based Design of Xanthine-Imidazopyridines and -Imidazothiazoles as Highly Potent and In Vivo Efficacious Tryptophan Hydroxylase Inhibitors.
Resolution1.68081 Å
Binding residue
(original residue number in PDB)		Y235 L236 P238 F241 Y255 E267 P268 H272 E317
Binding residue
(residue number reindexed from 1)		Y132 L133 P135 F138 Y152 E164 P165 H169 E214
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:8cjn, PDBe:8cjn, PDBj:8cjn
PDBsum8cjn
PubMed37905925
UniProtP17752|TPH1_HUMAN Tryptophan 5-hydroxylase 1 (Gene Name=TPH1)

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