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Structure of PDB 4wi1 Chain A Binding Site BS01

Receptor Information
>4wi1 Chain A (length=440) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AHHHHHHSNILGITSKKIENFSDWYTQVIVKSELIEYYGCYILRPAAYYI
WECVQAFFNKEIKKLNVENSYFPLFVTSETIMYSVFPKWIRSYRDLPLKL
NQWNTVREFLWQEGHTAHKNEEEAVKLVFDILDLYRRWYEEYLAVPIIKG
IKSEGEKFGGANFTSTAEAFISENGRAIQAATSHYLGTNFAKMFKIEFED
ENEVKQYVHQTSWGCTTRSIGIMIMTHGDDKGLVLPPNVSKYKVVIVPIF
YKTTDENAIHSYCKDIEKILKNAQINCVYDDRASYSPGYKFNHWELRGIP
IRIEVGPKDLQNNSCVIVRRDNNEKCNVKKESVLLETQQMLVDIHKNLFL
KAKKKLDDSIVQVTSFSEVMNALNKKKMVLAPWCEDIATEEEIKKETQRL
SSGAMKPLCIPLDQPPMPPNMKCFWSGKPAKRWCLFGRSY
Ligand information
Ligand ID3O6
InChIInChI=1S/C18H13F5N4O/c1-27-16(25-17(28)24-13-8-6-12(20)7-9-13)14(15(26-27)18(21,22)23)10-2-4-11(19)5-3-10/h2-9H,1H3,(H2,24,25,28)
InChIKeyBJWCFFZTMUBHLH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1nc(c(c1NC(=O)Nc2ccc(F)cc2)c3ccc(F)cc3)C(F)(F)F
OpenEye OEToolkits 1.9.2Cn1c(c(c(n1)C(F)(F)F)c2ccc(cc2)F)NC(=O)Nc3ccc(cc3)F
ACDLabs 12.01FC(F)(F)c2nn(c(c2c1ccc(F)cc1)NC(=O)Nc3ccc(F)cc3)C
FormulaC18 H13 F5 N4 O
Name1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]urea
ChEMBLCHEMBL579640
DrugBank
ZINCZINC000001030364
PDB chain4wi1 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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PDB4wi1 Biochemical and Structural Characterization of Selective Allosteric Inhibitors of the Plasmodium falciparum Drug Target, Prolyl-tRNA-synthetase.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		Y266 A291 R403 E404 I474 T513 I516 G517 M521
Binding residue
(residue number reindexed from 1)		Y25 A47 R107 E108 I178 T217 I220 G221 M225
Annotation score1
Binding affinityMOAD: ic50=5uM
PDBbind-CN: -logKd/Ki=5.30,IC50=5uM
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:4wi1, PDBe:4wi1, PDBj:4wi1
PDBsum4wi1
PubMed27798837
UniProtQ8I5R7|SYP_PLAF7 Proline--tRNA ligase (Gene Name=proRS)

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