Structure of PDB 2qga Chain B Binding Site BS01

Receptor Information
>2qga Chain B (length=454) Species: 5855 (Plasmodium vivax) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EHLKNISPIDGRYKKACGELSAFFSEHALIKHRIIVEVRWLLFLNEEELF
FEKVTDHSVEVLNQIATNITDSDIARVKAIEEETNHDVKAVEYFVKEKLK
NSKREDLLKIKEYVHYLCTSEDINNVAYATCLKACLNDVVIPCLEKIMLK
LKDLAVEYSHVPLLSRTHGQPASSTTFGKEMANFYARIHHHVGVIRRVKV
CAKFNGAVGNFNAHKVASKDTDWVNTIGLFLKKHFNLTYSIYCTQIQDHD
YICELCDGLARANGTLIDLCVDIWLYISNNLLKLKSSTMPHKVNPIDFEN
AEGNLHIANAFFKLFSSKLPTSRLQRDLSDSTVLRNIGSSLAYCLIAYKS
VLKGLNKIDIDRRNLEEELNQNWSTLAEPIQIVMKRHNYVDAYEELKQFT
RGKVIDQKIMQEFIKTKCAFLPQDVVDQLLELTPATYTGYADYLAKNVER
LSGE
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain2qga Chain B Residue 908 [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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PDB2qga Plasmodium vivax adenylosuccinate lyase Pv003765 with AMP bound
Resolution2.01 Å
Binding residue
(original residue number in PDB)		H86 D87 Q245 R333 L335 S338 T339 R342
Binding residue
(residue number reindexed from 1)		H86 D87 Q245 R326 L328 S331 T332 R335
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H86 T167 H168 S294 K299 E306
Catalytic site (residue number reindexed from 1) H86 T167 H168 S287 K292 E299
Enzyme Commision number 4.3.2.2: adenylosuccinate lyase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0004018 N6-(1,2-dicarboxyethyl)AMP AMP-lyase (fumarate-forming) activity
GO:0016829 lyase activity
GO:0046872 metal ion binding
GO:0070626 (S)-2-(5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido) succinate lyase (fumarate-forming) activity
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006188 IMP biosynthetic process
GO:0006189 'de novo' IMP biosynthetic process
GO:0009152 purine ribonucleotide biosynthetic process
GO:0044208 'de novo' AMP biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2qga, PDBe:2qga, PDBj:2qga
PDBsum2qga
PubMed
UniProtA5KBL5

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