Structure of PDB 5xio Chain B Binding Site BS03

Receptor Information
>5xio Chain B (length=471) Species: 353152 (Cryptosporidium parvum Iowa II) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGITADKITSFADWYSQVIVKSEMIEYYDISGCYILRPWSYFIWETIQSV
FDQKIKQHDVQNAYFPIFVTQKKLETEFSPEVAWVTKSGKSDLAEPIAIR
PTSETIMYPYFAKWIRSHRDLPLKINQWTSIVRWEFKHPTPFIRTREFLW
QEGHTAHSTRKEALEMVDIILNEYASIYEDLLATPVVKGTKSENEKFPGG
DITKSIEGFIPEIGRAVQAATSHLLGQNFSKMFGVEFEDEKGNKEYAHQT
SWGLTTRAIGVMIMTHGDNKGLVLPPKVAPVQVIIIPIQKKICNEVECIL
KKAGVRVKIDDRSNYTPGWKYNHWEVKGVCLRFEVGPRDIEKRSVRVVVR
DNMEKMDIPISELESKIPKLLEEFQNRLLFKAKQRQNESIIRVDTFDKVM
DTLNQKKMVIAPWCEDVSCEEEIKKETARLSGAMKSLCIPNDQIFKIEEG
KTKCFFCDKLAKKFTLFGRSY
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 chain5xio Chain B Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xio Targeting Prolyl-tRNA Synthetase to Accelerate Drug Discovery against Malaria, Leishmaniasis, Toxoplasmosis, Cryptosporidiosis, and Coccidiosis
Resolution2.46 Å
Binding residue
(original residue number in PDB)		R362 E364 R373 T374 F377 Q447 A449 T484 R486
Binding residue
(residue number reindexed from 1)		R133 E135 R144 T145 F148 Q218 A220 T255 R257
Annotation score3
Enzymatic activity
Enzyme Commision number 6.1.1.15: proline--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004827 proline-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006418 tRNA aminoacylation for protein translation
GO:0006433 prolyl-tRNA aminoacylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5xio, PDBe:5xio, PDBj:5xio
PDBsum5xio
PubMed28867614
UniProtQ5CWN3

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