Structure of PDB 7zij Chain A Binding Site BS01

Receptor Information
>7zij Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVPWFPKKISDLDHCANRVLDADHPGFKDNVYRKRRKYFADLAMNYKHGD
PIPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYRED
NIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHS
SDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLA
TCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKIT
CKQECLITTFQDVYFVSESFEDAKEKMREFTKTIK
Ligand information
Ligand IDIVW
InChIInChI=1S/C23H20N6O2/c30-22-20-21(29(15-10-11-15)23(31)27-22)26-19(28(20)13-14-6-2-1-3-7-14)12-18-24-16-8-4-5-9-17(16)25-18/h1-9,15H,10-13H2,(H,24,25)(H,27,30,31)
InChIKeyGLUWCNQLKSIYKQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cn2c(nc3c2C(=O)NC(=O)N3C4CC4)Cc5[nH]c6ccccc6n5
CACTVS 3.385O=C1NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5ccccc5n4)nc2N1C6CC6
FormulaC23 H20 N6 O2
Name8-(1~{H}-benzimidazol-2-ylmethyl)-3-cyclopropyl-7-(phenylmethyl)purine-2,6-dione
ChEMBLCHEMBL5173528
DrugBank
ZINC
PDB chain7zij Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7zij Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors.
Resolution1.94678 Å
Binding residue
(original residue number in PDB)		Y235 L236 P238 F241 T253 P268 H272 Y312 E317
Binding residue
(residue number reindexed from 1)		Y126 L127 P129 F132 T144 P159 H163 Y203 E208
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:7zij, PDBe:7zij, PDBj:7zij
PDBsum7zij
PubMed35921615
UniProtP17752|TPH1_HUMAN Tryptophan 5-hydroxylase 1 (Gene Name=TPH1)

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