Structure of PDB 2qv6 Chain A Binding Site BS02

Receptor Information
>2qv6 Chain A (length=253) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIQITVIQIDNYGPWTVTPNPRRESDLQALQSRLYADLNLMFGAHKGLVF
YTRFDNLIAITNGIDLITHKRIQESIRNRYPFTVSMVIASAETPYEAQKL
ATETLQEYGSAQDENRKEVLDVANELVVDGYVQIAHIDINNITGTLTDIV
SAYDTYLNVNKVKLALMEELLKYNALLFFIGGDNFMAPSNGMSEEDFLDI
FNRINKKYKIELKAGIGIGRTAEDASNLADIGLEKIRGKLVDKNVCTLKQ
DDF
Ligand information
Ligand IDGTP
InChIInChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O14 P3
NameGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL1233147
DrugBankDB04137
ZINCZINC000060094177
PDB chain2qv6 Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qv6 A New Use for a Familiar Fold: The X-ray Crystal Structure of GTP-Bound GTP Cyclohydrolase III from Methanocaldococcus jannaschii Reveals a Two Metal Ion Catalytic Mechanism
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D138 I139 N141 I142 T143 I180 D183 N184 K213 R237
Binding residue
(residue number reindexed from 1)		D138 I139 N141 I142 T143 I180 D183 N184 K213 R237
Annotation score4
Enzymatic activity
Enzyme Commision number 3.5.4.29: GTP cyclohydrolase IIa.
Gene Ontology
Molecular Function
GO:0005525 GTP binding
GO:0016787 hydrolase activity
GO:0016814 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amidines
GO:0043740 GTP cyclohydrolase IIa activity
Biological Process
GO:0009058 biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2qv6, PDBe:2qv6, PDBj:2qv6
PDBsum2qv6
PubMed18052207
UniProtQ57609|GCH3_METJA GTP cyclohydrolase III (Gene Name=gch3)

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