Structure of PDB 4kh4 Chain B Binding Site BS01

Receptor Information
>4kh4 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]
DTEKRINVGKTHLQTLRNLETRCHDSLQALVVIDAGSSSTRTNVFLAKTR
SCPNKGRSIDPDSIQLIREGKRFTGLRVVLEEWLDTYAGKDWESRPVDAR
LLFQYVPQMHEGAKKLMQLLEEDTVAILDSQLNEEQKVQVKALGIPVMLC
STAGVRDFHEWYRDALFVLLRHLINNPSPAHGYKFFTNPFWTRPITGAEE
GLFAFITLNHLSRRLGEDPARSMIDEYGVKHSRNDLAGVVEVGGASAQIV
FPLQEGTVLPSSVRAVNLQRERLLPERYPSADVVSVSFMQLGMASSAGLF
LKELCSNDEFLQGGICSNPCLFKGFQQSCSAGEVEVRPDGSASVNEDVRK
NRLKPLATYCSVHNPEISFKVTNEMQCRENSIDPTKPLAERMKIENCSII
EGTGNFDKCVSQVESILVAPKLPLPANIEAASSGFESVDQVFRFASSTAP
MFITGREMLASIDTLKDHRLLRSDFSGDVEELAEAAREFCSSEVIIRTDG
PVIQLPNARGEQKLNSLNFDLCKTMALTVSLLRHMAAGENQPSFIKWEKS
IAGPDGKPLADLGWQVGVILHHVLFTEEWGRTAYEAGYSHNLE
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 B Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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)		S73 S74 R77 R108 T188 A189 G279 G280 S282 M329 R492
Binding residue
(residue number reindexed from 1)		S37 S38 R41 R72 T152 A153 G243 G244 S246 M293 R456
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)

[Back to BioLiP]