Structure of PDB 4o84 Chain A Binding Site BS01

Receptor Information
>4o84 Chain A (length=227) Species: 70601 (Pyrococcus horikoshii OT3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKKMIPIDDDKLIMEFKDDATAFDGTKKARFKGKGWLNAQLSVIFFKLLE
EHGIKTHFIGVAGGNRLIVEKLDMYPLEVVVRNVVAGSLKKRLPLPEGYE
LPEPIVELYYKNDELHDPMINYYHAKVLGISLDEIKKIEEIALKVNEILK
DYLAKKGIILVDFKLEFGKDKNGDIVLADEISPDTCRFWDAKTKRSLDKD
VFRFDKGDLIEAYKEIYERITGEKPEF
Ligand information
Ligand ID5GP
InChIInChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyRQFCJASXJCIDSX-UUOKFMHZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)COP(=O)(O)O
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
FormulaC10 H14 N5 O8 P
NameGUANOSINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL283807
DrugBankDB01972
ZINCZINC000002159505
PDB chain4o84 Chain A Residue 308 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4o84 SAICAR synthetase (Type-1) in complex with GMP
Resolution2.09 Å
Binding residue
(original residue number in PDB)		E89 R93 G98 S99 D173 K175 C197 R198 R214
Binding residue
(residue number reindexed from 1)		E78 R82 G87 S88 D162 K164 C186 R187 R203
Annotation score2
Enzymatic activity
Enzyme Commision number 6.3.2.6: phosphoribosylaminoimidazolesuccinocarboxamide synthase.
Gene Ontology
Molecular Function
GO:0004639 phosphoribosylaminoimidazolesuccinocarboxamide synthase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006189 'de novo' IMP biosynthetic process
GO:0009236 cobalamin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4o84, PDBe:4o84, PDBj:4o84
PDBsum4o84
PubMed
UniProtO57978|PUR7_PYRHO Phosphoribosylaminoimidazole-succinocarboxamide synthase (Gene Name=purC)

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