Structure of PDB 4o86 Chain A Binding Site BS02

Receptor Information
>4o86 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 IDC5P
InChIInChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyIERHLVCPSMICTF-XVFCMESISA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
ACDLabs 10.04O=C1N=C(N)C=CN1C2OC(C(O)C2O)COP(=O)(O)O
FormulaC9 H14 N3 O8 P
NameCYTIDINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL307679
DrugBankDB03403
ZINCZINC000003861744
PDB chain4o86 Chain A Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4o86 SAICAR synthetase (Type-2) in complex with ADP and CDP
Resolution2.2 Å
Binding residue
(original residue number in PDB)		E89 R93 S99 D173 K175 T196 C197 R198
Binding residue
(residue number reindexed from 1)		E78 R82 S88 D162 K164 T185 C186 R187
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:4o86, PDBe:4o86, PDBj:4o86
PDBsum4o86
PubMed
UniProtO57978|PUR7_PYRHO Phosphoribosylaminoimidazole-succinocarboxamide synthase (Gene Name=purC)

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