Structure of PDB 4kh4 Chain A Binding Site BS01

Receptor Information
>4kh4 Chain A (length=592) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DADTEKRINVGKTHLQTLRNLETRCHDSLQALVVIDAGSSSTRTNVFLAK
TRSCPNKGRSIDPDSIQLIREGKRFTGLRVVLEEWLDTYAGKDWESRPVD
ARLLFQYVPQMHEGAKKLMQLLEEDTVAILDSQLNEEQKVQVKALGIPVM
LCSTAGVRDFHEWYRDALFVLLRHLINNPSPAHGYKFFTNPFWTRPITGA
EEGLFAFITLNHLSRRLGEDPARSMIDEYGVKHSRNDLAGVVEVGGASAQ
IVFPLQEGTVLPSSVRAVNLQRERLLPERYPSADVVSVSFMQLGMASSAG
LFLKELCSNDEFLQGGICSNPCLFKGFQQSCSAGEVEVRPDGSASVNEDV
RKNRLKPLATYCSVHNPEISFKVTNEMQCRENSIDPTKPLAERMKIENCS
IIEGTGNFDKCVSQVESILVAPKLPLPANIEAASSGFESVDQVFRFASST
APMFITGREMLASIDTLKDHRLLRSDFSGDVEELAEAAREFCSSEVIIRT
DGPVIQLPGEQKLNSLNFDLCKTMALTVSLLRHMAAGENQPSFIKWEKSI
AGPDGKPLADLGWQVGVILHHVLFTEEWGRTAYEAGYSHNLE
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain4kh4 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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PDB4kh4 The ATP/ADP substrate specificity switch between Toxoplasma gondii NTPDase1 and NTPDase3 is caused by an altered mode of binding of the substrate base.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		G72 S73 S74 R77 R108 T188 A189 G279 G280 S282
Binding residue
(residue number reindexed from 1)		G38 S39 S40 R43 R74 T154 A155 G245 G246 S248
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:4kh4, PDBe:4kh4, PDBj:4kh4
PDBsum4kh4
PubMed24115522
UniProtQ27895|NTP2_TOXGO Nucleoside-triphosphatase 2 (Gene Name=NTP1)

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