Structure of PDB 4o81 Chain B Binding Site BS01

Receptor Information
>4o81 Chain B (length=225) 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
VFRFDKGDLIEAYKEIYERITGEKP
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4o81 Chain B Residue 311 [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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PDB4o81 SAICAR synthetase (Type-1) in complex with ADP AND AMP
Resolution2.1 Å
Binding residue
(original residue number in PDB)		K13 M15 H68 L83 M85 K122 E177 D190
Binding residue
(residue number reindexed from 1)		K2 M4 H57 L72 M74 K111 E166 D179
Annotation score5
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:4o81, PDBe:4o81, PDBj:4o81
PDBsum4o81
PubMed
UniProtO57978|PUR7_PYRHO Phosphoribosylaminoimidazole-succinocarboxamide synthase (Gene Name=purC)

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