Structure of PDB 8cjo Chain A Binding Site BS02

Receptor Information
>8cjo Chain A (length=288) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVPWFPKKISDLDHCANRVLMYGDADHPGFKDNVYRKRRKYFADLAMNYK
HGDPIPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGY
REDNIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYV
RHSSDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQ
KLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDP
KITCKQECLITTFQDVYFVSESFEDAKEKMREFTKTIK
Ligand information
Ligand IDUWL
InChIInChI=1S/C26H28ClFN4O2/c1-3-20-22(10-7-16(2)29-20)34-15-24(33)32-13-11-21-26(31-12-5-4-6-23(31)30-21)25(32)18-9-8-17(27)14-19(18)28/h7-10,14,25H,3-6,11-13,15H2,1-2H3/t25-/m0/s1
InChIKeyDWIGWIZFMAXRAR-VWLOTQADSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1nc(C)ccc1OCC(=O)N2CCc3nc4CCCCn4c3[C@@H]2c5ccc(Cl)cc5F
OpenEye OEToolkits 2.0.7CCc1c(ccc(n1)C)OCC(=O)N2CCc3c(n4c(n3)CCCC4)C2c5ccc(cc5F)Cl
OpenEye OEToolkits 2.0.7CCc1c(ccc(n1)C)OCC(=O)N2CCc3c(n4c(n3)CCCC4)[C@@H]2c5ccc(cc5F)Cl
CACTVS 3.385CCc1nc(C)ccc1OCC(=O)N2CCc3nc4CCCCn4c3[CH]2c5ccc(Cl)cc5F
FormulaC26 H28 Cl F N4 O2
Name1-[(3~{S})-3-(4-chloranyl-2-fluoranyl-phenyl)-1,4,8-triazatricyclo[7.4.0.0^{2,7}]trideca-2(7),8-dien-4-yl]-2-(2-ethyl-6-methyl-pyridin-3-yl)oxy-ethanone
ChEMBL
DrugBank
ZINC
PDB chain8cjo 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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PDB8cjo Structure-Based Design of Xanthine-Imidazopyridines and -Imidazothiazoles as Highly Potent and In Vivo Efficacious Tryptophan Hydroxylase Inhibitors.
Resolution1.86634 Å
Binding residue
(original residue number in PDB)		L236 P238 F241 H272 Y312 F313 E317 I366
Binding residue
(residue number reindexed from 1)		L130 P132 F135 H166 Y206 F207 E211 I260
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:8cjo, PDBe:8cjo, PDBj:8cjo
PDBsum8cjo
PubMed37905925
UniProtP17752|TPH1_HUMAN Tryptophan 5-hydroxylase 1 (Gene Name=TPH1)

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