Structure of PDB 4a5a Chain C Binding Site BS01

Receptor Information
>4a5a Chain C (length=592) Species: 5811 (Toxoplasma gondii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDADTEKRINVGKKHLQTLRNLETRCHDSLQALVVIDAGSSSTRTNVFLA
KTRSCPNKGRSIDPDSIQLIGAGKRFAGLRVVLEEWLDTYAGKDWESRPV
DARLLFQYVPQMHEGAKKLMQLLEEDTVAILDSQLNEKQKVQVKALGIPV
MLCSTAGVRDFHEWYRDALFVLLRHLINNPSPAHGYKFFTNPFWTRPITG
AEEGLFAFITLNHLSRRLGEDPARSMIDEYGVKQSRNDLAGVVEVGGASA
QIVFPLQEGTVLPSSVRAVNLQRERLLPERYPSADVVSVSFMQLGMASSA
GLFLKELCSNDEFLQGGICSNPCLFKGFQQSCSAGEVEVRPDGSASVNED
VRKNRLKPLATYCSVNNPEISFKVTNEMQCRENSIDPTKPLAERMKIENC
SIIKGTGNFDKCVSQVESILVAPKLPLPANIEAASSGFESVDQVFRFASS
TAPMIVTGGGMLAAINTLKDHRLLRSDFSGDVEELAEAAREFCSSEVIIR
TDGPVIQLPGEQKLNSLNFDLCKTMALTVSLLRHMAAGENQPSFIKWEKS
IAGPDGKPLADLGWQVGVILHHVLFTEEWGRNAYEAGYSHNL
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 chain4a5a Chain C 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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PDB4a5a Structural Insight Into the Activation Mechanism of Toxoplasma Gondii Nucleoside Triphosphate Diphosphohydrolases by Disulfide Reduction.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		G72 S73 S74 R77 R108 T188 A189 G280 M329 A496
Binding residue
(residue number reindexed from 1)		G39 S40 S41 R44 R75 T155 A156 G247 M296 A463
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:4a5a, PDBe:4a5a, PDBj:4a5a
PDBsum4a5a
PubMed22130673
UniProtQ27893|NTP1_TOXGO Nucleoside-triphosphatase 1 (Gene Name=NTP3)

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