Structure of PDB 7ala Chain B Binding Site BS02

Receptor Information
>7ala Chain B (length=167) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPNLAAAYSSILSSLGENPQRQGLLKTPWRAASAMQFFTKGYQETISHDE
MVIVKDIDMFSMCEHHLVPFVGKVHIGYLPNKQVLGLSKLARIVEIYSRR
LQVQERLTKQIAVAITEALRPAGVGVVVEATHMCMVMRGNSKTVTSTMLG
VFREDPKTREEFLTLIR
Ligand information
Ligand ID5RW
InChIInChI=1S/C12H10FN5OS/c13-7-3-1-6(2-4-7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
InChIKeyIPIQHVUANDTQPN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC1=Nc2nc([nH]c2C(=O)N1)SCc3ccc(F)cc3
OpenEye OEToolkits 2.0.4c1cc(ccc1CSc2[nH]c3c(n2)N=C(NC3=O)N)F
FormulaC12 H10 F N5 O S
Name2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one
ChEMBLCHEMBL3819104
DrugBank
ZINCZINC000004778918
PDB chain7ala Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ala A hybrid approach reveals the allosteric regulation of GTP cyclohydrolase I.
Resolution1.846 Å
Binding residue
(original residue number in PDB)		L157 V233 T240 E243
Binding residue
(residue number reindexed from 1)		L79 V151 T158 E161
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.4.16: GTP cyclohydrolase I.
Gene Ontology
Molecular Function
GO:0003934 GTP cyclohydrolase I activity
Biological Process
GO:0046654 tetrahydrofolate biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:7ala, PDBe:7ala, PDBj:7ala
PDBsum7ala
PubMed33229582
UniProtP30793|GCH1_HUMAN GTP cyclohydrolase 1 (Gene Name=GCH1)

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