Structure of PDB 1wur Chain C Binding Site BS02

Receptor Information
>1wur Chain C (length=185) Species: 274 (Thermus thermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVDLERLQALAAEWLQVIGEDPGREGLLKTPERVAKAWAFLTRGYRQRLE
EVVGGAVFPAEGSEMVVVKGVEFYSMCEHHLLPFFGKVHIGYIPDGKILG
LSKFARIVDMFARRLQVQERLAVQIAEAIQEVLEPQGVGVVVEGVHLCMM
MRGVEKQHSRTVTSAMLGVFRENQKTREEFLSHLR
Ligand information
Ligand ID8DG
InChIInChI=1S/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1
InChIKeyBUZOGVVQWCXXDP-VPENINKCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O
CACTVS 3.341NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)C(=O)N1
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=O)NC1=C2N=C(N)NC1=O)CC3O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CACTVS 3.341NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O3)C(=O)N1
FormulaC10 H16 N5 O14 P3
Name8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE
ChEMBL
DrugBank
ZINCZINC000040165388
PDB chain1wur Chain C Residue 822 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1wur Novel reaction mechanism of GTP cyclohydrolase I. High-resolution X-ray crystallography of Thermus thermophilus HB8 enzyme complexed with a transition state analogue, the 8-oxoguanine derivative
Resolution1.82 Å
Binding residue
(original residue number in PDB)		G131 L132 S133 K134 R137
Binding residue
(residue number reindexed from 1)		G100 L101 S102 K103 R106
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) C108 E109 H110 H111 Q149 H177 C179
Catalytic site (residue number reindexed from 1) C77 E78 H79 H80 Q118 H146 C148
Enzyme Commision number 3.5.4.16: GTP cyclohydrolase I.
Gene Ontology
Molecular Function
GO:0003934 GTP cyclohydrolase I activity
GO:0005525 GTP binding
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0006729 tetrahydrobiopterin biosynthetic process
GO:0006730 one-carbon metabolic process
GO:0046654 tetrahydrofolate biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1wur, PDBe:1wur, PDBj:1wur
PDBsum1wur
PubMed16169877
UniProtQ5SH52

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