Structure of PDB 8cjl Chain A Binding Site BS02

Receptor Information
>8cjl Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVPWFPKKISDLDHCANRVDADHPGFKDNVYRKRRKYFADLAMNYKHGDP
IPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYREDN
IPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSS
DPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLAT
CYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITC
KQECLITTFQDVYFVSESFEDAKEKMREFTKTIK
Ligand information
Ligand IDUXC
InChIInChI=1S/C18H20N6O3S/c1-3-23-15-14(16(25)21-17(23)26)24(6-11-8-27-9-11)13(20-15)4-12-7-22-5-10(2)28-18(22)19-12/h5,7,11H,3-4,6,8-9H2,1-2H3,(H,21,25,26)
InChIKeyFJDRFUYWOVFIPP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1c2c(n(c(n2)Cc3cn4cc(sc4n3)C)CC5COC5)C(=O)NC1=O
CACTVS 3.385CCN1C(=O)NC(=O)c2n(CC3COC3)c(Cc4cn5cc(C)sc5n4)nc12
FormulaC18 H20 N6 O3 S
Name3-ethyl-8-[(2-methyl-5~{H}-imidazo[2,1-b][1,3]thiazol-6-yl)methyl]-7-(oxetan-3-ylmethyl)purine-2,6-dione
ChEMBL
DrugBank
ZINC
PDB chain8cjl 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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PDB8cjl Structure-Based Design of Xanthine-Imidazopyridines and -Imidazothiazoles as Highly Potent and In Vivo Efficacious Tryptophan Hydroxylase Inhibitors.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		G234 Y235 L236 P238 F241 T253 P268 H272 E317
Binding residue
(residue number reindexed from 1)		G124 Y125 L126 P128 F131 T143 P158 H162 E207
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:8cjl, PDBe:8cjl, PDBj:8cjl
PDBsum8cjl
PubMed37905925
UniProtP17752|TPH1_HUMAN Tryptophan 5-hydroxylase 1 (Gene Name=TPH1)

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