Structure of PDB 7zik Chain B Binding Site BS02

Receptor Information
>7zik Chain B (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVPWFPKKISDLDHCANRDNVYRKRRKYFADLAMNYKHGDPIPKVEFTEE
EIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYREDNIPQLEDVSN
FLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFYTPEPD
TCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLATCYFFTVEFG
LCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITCKQECLITTF
QDVYFVSESFEDAKEKMREFTKTI
Ligand information
Ligand IDIVN
InChIInChI=1S/C25H22ClF3N6O3/c1-13-8-9-35(34-13)20-11-16(26)6-7-17(20)22(25(27,28)29)38-21-12-19(32-24(31)33-21)15-4-2-14(3-5-15)10-18(30)23(36)37/h2-9,11-12,18,22H,10,30H2,1H3,(H,36,37)(H2,31,32,33)/t18-,22-/m1/s1
InChIKeyNCLGDOBQAWBXRA-XMSQKQJNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccn(n1)c2cc(Cl)ccc2[CH](Oc3cc(nc(N)n3)c4ccc(C[CH](N)C(O)=O)cc4)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1ccn(n1)c2cc(ccc2[C@H](C(F)(F)F)Oc3cc(nc(n3)N)c4ccc(cc4)C[C@H](C(=O)O)N)Cl
OpenEye OEToolkits 2.0.7Cc1ccn(n1)c2cc(ccc2C(C(F)(F)F)Oc3cc(nc(n3)N)c4ccc(cc4)CC(C(=O)O)N)Cl
CACTVS 3.385Cc1ccn(n1)c2cc(Cl)ccc2[C@@H](Oc3cc(nc(N)n3)c4ccc(C[C@@H](N)C(O)=O)cc4)C(F)(F)F
FormulaC25 H22 Cl F3 N6 O3
Name(2~{R})-2-azanyl-3-[4-[2-azanyl-6-[(1~{R})-1-[4-chloranyl-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
ChEMBL
DrugBank
ZINCZINC000114216631
PDB chain7zik Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7zik Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors.
Resolution2.58926 Å
Binding residue
(original residue number in PDB)		Y235 P238 R257 Y264 T265 H272 A309 F313 G333 S336 S337 C364
Binding residue
(residue number reindexed from 1)		Y116 P119 R138 Y145 T146 H153 A190 F194 G214 S217 S218 C245
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:7zik, PDBe:7zik, PDBj:7zik
PDBsum7zik
PubMed35921615
UniProtP17752|TPH1_HUMAN Tryptophan 5-hydroxylase 1 (Gene Name=TPH1)

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