Structure of PDB 4a59 Chain D Binding Site BS01

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 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)		G280 M329 G492 G493 A496 L553
Binding residue
(residue number reindexed from 1)		G246 M295 G458 G459 A462 L519
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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