Structure of PDB 5ifu Chain A Binding Site BS01

Receptor Information
>5ifu Chain A (length=438) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ILGITSKKIENFSDWYTQVIVKSELIEYYDISGCYILRPAAYYIWECVQA
FFNKEIKKLNVENSYFPLFVTSETIMYSVFPKWIRSYRDLPLKLNQWNTV
TREFLWQEGHTAHKNEEEAVKLVFDILDLYRRWYEEYLAVPIIKGIKSEG
EKFGGANFTSTAEAFISENGRAIQAATSHYLGTNFAKMFKIEFEDENEVK
QYVHQTSWGCTTRSIGIMIMTHGDDKGLVLPPNVSKYKVVIVPIFYKTTD
ENAIHSYCKDIEKILKNAQINCVYDDRASYSPGYKFNHWELRGIPIRIEV
GPKDLQNNSCVIVRRDNNEKCNVKKESVLLETQQMLVDIHKNLFLKAKKK
LDDSIVQVTSFSEVMNALNKKKMVLAPWCEDIATEEEIKKETQRLSLNLS
GAMKPLCIPLDQPPMPPNMKCFWSGKPAKRWCLFGRSY
Ligand information
Ligand IDGBM
InChIInChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
InChIKeyZNNLBTZKUZBEKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NC1CCCCC1)NS(=O)(=O)c3ccc(CCNC(=O)c2c(OC)ccc(Cl)c2)cc3
CACTVS 3.385COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)[S](=O)(=O)NC(=O)NC3CCCCC3
OpenEye OEToolkits 1.9.2COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl
FormulaC23 H28 Cl N3 O5 S
Name5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide;
Glibenclamide;
Glyburide
ChEMBLCHEMBL472
DrugBankDB01016
ZINCZINC000000537805
PDB chain5ifu Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ifu Biochemical and Structural Characterization of Selective Allosteric Inhibitors of the Plasmodium falciparum Drug Target, Prolyl-tRNA-synthetase.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		F262 Y266 E404 R514 G517 M521 Y746
Binding residue
(residue number reindexed from 1)		F12 Y16 E103 R213 G216 M220 Y438
Annotation score1
Binding affinityMOAD: ic50=34uM
PDBbind-CN: -logKd/Ki=4.47,IC50=34uM
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:5ifu, PDBe:5ifu, PDBj:5ifu
PDBsum5ifu
PubMed27798837
UniProtQ8I5R7|SYP_PLAF7 Proline--tRNA ligase (Gene Name=proRS)

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