Structure of PDB 4o7w Chain A Binding Site BS01

Receptor Information
>4o7w Chain A (length=232) Species: 70601 (Pyrococcus horikoshii OT3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYEGKAKKMIPIDDDKLIMEFKDDATAFDGTKKARFKGKGWLNAQLSVIF
FKLLEEHGIKTHFIGVAGGNRLIVEKLDMYPLEVVVRNVVAGSLKKRLPL
PEGYELPEPIVELYYKNDELHDPMINYYHAKVLGISLDEIKKIEEIALKV
NEILKDYLAKKGIILVDFKLEFGKDKNGDIVLADEISPDTCRFWDAKTKR
SLDKDVFRFDKGDLIEAYKEIYERITGEKPEF
Ligand information
Ligand IDTYD
InChIInChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKeyUJLXYODCHAELLY-XLPZGREQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)OP(=O)(O)O)O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
CACTVS 3.341CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
FormulaC10 H16 N2 O11 P2
NameTHYMIDINE-5'-DIPHOSPHATE
ChEMBLCHEMBL259724
DrugBankDB03103
ZINCZINC000008215882
PDB chain4o7w Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4o7w SAICAR synthetase (Type-2) in complex with ATP and TDP
Resolution2.2 Å
Binding residue
(original residue number in PDB)		E89 R93 G98 S99 D173 K175 C197 R198 R214
Binding residue
(residue number reindexed from 1)		E83 R87 G92 S93 D167 K169 C191 R192 R208
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:4o7w, PDBe:4o7w, PDBj:4o7w
PDBsum4o7w
PubMed
UniProtO57978|PUR7_PYRHO Phosphoribosylaminoimidazole-succinocarboxamide synthase (Gene Name=purC)

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