Structure of PDB 4kh6 Chain A Binding Site BS01

Receptor Information
>4kh6 Chain A (length=594) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDADTEKRINVGKTHLQTLRNLETRCHDSLQALVVIDAGSSSTRTNVFLA
KTRSCPNKGRSIDPDSIQLIREGKRFTGLRVVLEEWLDTYAGKDWESRPV
DARLLFQYVPQMHEGAKKLMQLLEEDTVAILDSQLNEEQKVQVKALGIPV
MLCSTAGVRDFHEWYRDALFVLLRHLINNPSPAHGYKFFTNPFWTRPITG
AEEGLFAFITLNHLSRRLGEDPARSMIDEYGVKHSRNDLAGVVEVGGASA
QIVFPLQTVLPSSVRAVNLQRERLLPERYPSADVVSVSFMQLGMASSAGL
FLKELCSNDEFLQGGICSNPCLFKGFQQSCSAGEVEVRPDGSASVNEDVR
KNRLKPLATYCSVHNPEISFKVTNEMQCRENSIDPTKPLAERMKIENCSI
IEGTGNFDKCVSQVESILVAPKLPLPANIEAASSGFESVDQVFRFASSTA
PMFITGRGMLASIDTLKDHRLLRSDFSGDVEELAEAAREFCSSEVIIRTD
GPVIQLPNARGEQKLNSLNFDLCKTMALTVSLLRHMAAGENQPSFIKWEK
SIAGPDGKPLADLGWQVGVILHHVLFTEEWGRTAYEAGYSHNLE
Ligand information
Ligand IDAU1
InChIInChI=1S/C10H16N6O9P2/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(25-10)1-24-27(22,23)15-26(19,20)21/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyFJNYKURUYWTJIG-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(NP(=O)(O)O)O)O)O)N
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(NP(=O)(O)O)O)O)O)N
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
FormulaC10 H16 N6 O9 P2
Name5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]adenosine;
Adenosine 5-(alpha,beta-imido)diphosphate
ChEMBLCHEMBL576570
DrugBank
ZINCZINC000013508991
PDB chain4kh6 Chain A Residue 700 [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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PDB4kh6 The ATP/ADP substrate specificity switch between Toxoplasma gondii NTPDase1 and NTPDase3 is caused by an altered mode of binding of the substrate base.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S73 S74 R77 G280 M329 R492 G493 L553
Binding residue
(residue number reindexed from 1)		S40 S41 R44 G247 M294 R457 G458 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:4kh6, PDBe:4kh6, PDBj:4kh6
PDBsum4kh6
PubMed24115522
UniProtQ27895|NTP2_TOXGO Nucleoside-triphosphatase 2 (Gene Name=NTP1)

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