Structure of PDB 4a59 Chain B Binding Site BS01

Receptor Information
>4a59 Chain B (length=593) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADTEKRINVGKKHLQTLRNLETRCHDSLQALVVIDAGSSSTRTNVFLAKT
RSCPNKGRSIDPDSIQLIGAGKRFAGLRVVLEEWLDTYAGKDWESRPVDA
RLLFQYVPQMHEGAKKLMQLLEEDTVAILDSQLNEKQKVQVKALGIPVML
CSTAGVRDFHEWYRDALFVLLRHLINNPSPAHGYKFFTNPFWTRPITGAE
EGLFAFITLNHLSRRLGEDPARCMIDEYGVKQCRNDLAGVVEVGGASAQI
VFPLQEGTVLPSSVRAVNLQRERLLPERYPSADVVSVSFMQLGMASSAGL
FLKELCSNDEFLQGGICSNPCLFKGFQQSCSAGEVEVRPDGSASVNEDVR
KNRLKPLATYCSVNNPEISFKVTNEMQCRENSIDPTKPLAERMKIENCSI
IKGTGNFDKCVSQVESILVAPKLPLPANIEAASSGFESVDQVFRFASSTA
PMIVTGGGMLAAINTLKDHRLLRSDFSGDVEELAEAAREFCSSEVIIRTD
GPVIQLPNARGEQKLNSLNFDLCKTMALTVSLLRHMAAGENQPSFIKWEK
SIAGPDGKPLADLGWQVGVILHHVLFTEEWGRNAYEAGYSHNL
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 chain4a59 Chain B Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4a59 Structural Insight Into the Activation Mechanism of Toxoplasma Gondii Nucleoside Triphosphate Diphosphohydrolases by Disulfide Reduction.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		M329 G491 G492 G493 A496 L553
Binding residue
(residue number reindexed from 1)		M294 G456 G457 G458 A461 L518
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.15: nucleoside-triphosphate phosphatase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0017111 ribonucleoside triphosphate phosphatase activity
Cellular Component
GO:0005576 extracellular region
GO:0020003 symbiont-containing vacuole

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4a59, PDBe:4a59, PDBj:4a59
PDBsum4a59
PubMed22130673
UniProtQ27893|NTP1_TOXGO Nucleoside-triphosphatase 1 (Gene Name=NTP3)

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