Structure of PDB 3ial Chain A Binding Site BS01

Receptor Information
>3ial Chain A (length=496) Species: 184922 (Giardia lamblia ATCC 50803) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TFSLTKTRDTFADWFDAIMDAAELVDRRYPVKGCVVFRPYGFFMENAIMR
LCEEEYAKVGISQILFPTVIPESFLKKESDHIKGFEAECFWVEKGGLQPL
EERLALRPTSETAIYSMFSKWVRSYKDLPLKIHQTCTIFRHETKNTKPLI
RVREIHWNEAHCCHATAEDAVSQLSDYWKVIDTIFSDELCFKGQKLRRVC
WDRFPGADYSEVSDVVMPCGRVLQTAGIHNLGQRFSSTFDILYANKANES
VHPYLTCAGISTRVLACALSIHGDSGGLVLPPLIAPIHVVIIPIGCGKKN
NQESDQQVLGKVNEIADTLKSKLGLRVSIDDDFSKSMGDKLYYYELKGVP
LRIEVGQRDLANGQCIVVPRDVGKDQKRVIPITEVMKVSVVKNVIKDELD
AYKARLKEKAFAFHNSMVTNCKSFDEIVACIENKGGLARFPFYTTEADGE
VWDKKLKDACSAEIRGHNPDENVLPGEVCALSGKPAVCYMYCAKSY
Ligand information
Ligand IDPR8
InChIInChI=1S/C15H21N6O8P/c16-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(28-14)4-27-30(25,26)29-15(24)7-2-1-3-17-7/h5-8,10-11,14,17,22-23H,1-4H2,(H,25,26)(H2,16,18,19)/t7-,8+,10+,11+,14+/m0/s1
InChIKeyKQFKHTAASHMYDJ-TWBCTODHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC(=O)C4CCCN4)O)O)N
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OC(=O)[C@@H]4CCCN4)O)O)N
CACTVS 3.352Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)[C@@H]4CCCN4)[C@@H](O)[C@H]3O
CACTVS 3.352Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)[CH]4CCCN4)[CH](O)[CH]3O
ACDLabs 11.02O=P(OC(=O)C1NCCC1)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
FormulaC15 H21 N6 O8 P
Name5'-O-[(R)-hydroxy{[(2S)-pyrrolidin-2-ylcarbonyl]oxy}phosphoryl]adenosine;
prolyl-adenylate
ChEMBL
DrugBank
ZINCZINC000058660594
PDB chain3ial Chain A Residue 601 [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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PDB3ial Structure of the prolyl-tRNA synthetase from the eukaryotic pathogen Giardia lamblia.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		T146 E148 I187 V189 I192 W194 E196 F241 Q261 H266 C294 A295 G296 S298 R300
Binding residue
(residue number reindexed from 1)		T109 E111 I150 V152 I155 W157 E159 F204 Q224 H229 C257 A258 G259 S261 R263
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
GO:0005739 mitochondrion

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3ial, PDBe:3ial, PDBj:3ial
PDBsum3ial
PubMed22948920
UniProtA8BR89

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