Structure of PDB 2ywv Chain B Binding Site BS01

Receptor Information
>2ywv Chain B (length=237) Species: 1462 (Geobacillus kaustophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPTKQQLLYEGKAKKIYATDEPDVLWVEYKDSATAFNGEKKATIAGKGRL
NNEISSLLFLKLREAGIANHFIEKLSPTEQLVRRVTIIPLEVVVRNVVAG
SLAKRIGLEEGTPLEAPLVEFYYKNDDLGDPLLLEDHIFILKLASREEVA
ALKQAALAVNDVLRLHFAERNVRLIDFKLEFGRTADGAILLADEISPDTC
RLWDAKTNEKLDKDVFRRDLGSLTDAYEVILQRLGGE
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 chain2ywv Chain B Residue 601 [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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PDB2ywv Crystal structure of SAICAR synthetase from Geobacillus kaustophilus
Resolution1.75 Å
Binding residue
(original residue number in PDB)		Y9 G11 K12 A13 K14 L25 H70 V85 I87 K124 E180 D193
Binding residue
(residue number reindexed from 1)		Y9 G11 K12 A13 K14 L25 H70 V85 I87 K124 E180 D193
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:2ywv, PDBe:2ywv, PDBj:2ywv
PDBsum2ywv
PubMed
UniProtQ5L3D5

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