Structure of PDB 4a59 Chain D Binding Site BS02

Receptor Information
>4a59 Chain D (length=595) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DADTEKRINVGKKHLQTLRNLETRCHDSLQALVVIDAGSSSTRTNVFLAK
TRSCPNKGRSIDPDSIQLIGAGKRFAGLRVVLEEWLDTYAGKDWESRPVD
ARLLFQYVPQMHEGAKKLMQLLEEDTVAILDSQLNEKQKVQVKALGIPVM
LCSTAGVRDFHEWYRDALFVLLRHLINNPSPAHGYKFFTNPFWTRPITGA
EEGLFAFITLNHLSRRLGEDPARCMIDEYGVKQCRNDLAGVVEVGGASAQ
IVFPLQEGTVLPSSVRAVNLQRERLLPERYPSADVVSVSFMQLGMASSAG
LFLKELCSNDEFLQGGICSNPCLFKGFQQSCSAGEVEVRPDGSASVNEDV
RKNRLKPLATYCSVNNPEISFKVTNEMQCRENSIDPTKPLAERMKIENCS
IIKGTGNFDKCVSQVESILVAPKLPLPANIEAASSGFESVDQVFRFASST
APMIVTGGGMLAAINTLKDHRLLRSDFSGDVEELAEAAREFCSSEVIIRT
DGPVIQLPNARGEQKLNSLNFDLCKTMALTVSLLRHMAAGENQPSFIKWE
KSIAGPDGKPLADLGWQVGVILHHVLFTEEWGRNAYEAGYSHNLE
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 D Residue 701 [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)		H195 N399 N400
Binding residue
(residue number reindexed from 1)		H161 N365 N366
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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