Structure of PDB 7v9d Chain A Binding Site BS01

Receptor Information
>7v9d Chain A (length=486) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AITSKKIENFSDWYTQVIVKSELIEYYDISGCYILRPAAYYIWECVQAFF
NKEIKKLNVENSYFPLFVTKNKLEKEKNHIEGFSPEVAWVTKYGDSNLPE
EIAIRPTSETIMYSVFPKWIRSYRDLPLKLNQWNTVVRWEFKQPTPFIRT
REFLWQEGHTAHKNEEEAVKLVFDILDLYRRWYEEYLAVPIIKGIKSEGE
KFGGANFTSTAEAFISENGRAIQAATSHYLGTNFAKMFKIEFEDENEVKQ
YVHQTSWGCTTRSIGIMIMTHGDDKGLVLPPNVSKYKVVIVPIFDENAIH
SYCKDIEKILKNAQINCVYDDRASYSPGYKFNHWELRGIPIRIEVGPKDL
QNNSCVIVRRDNNEKCNVKKESVLLETQQMLVDIHKNLFLKAKKKLDDSI
VQVTSFSEVMNALNKKKMVLAPWCEDIATEEEIKKETQRLSLNETTLSGA
MKPLCIPLDQPPMPPNMKCFWSGKPAKRWCLFGRSY
Ligand information
Ligand IDJE6
InChIInChI=1S/C22H22N4O2/c1-15-11-18(26-10-9-22(14-23,21(26)28)17-7-8-17)13-19(24-15)25-20(27)12-16-5-3-2-4-6-16/h2-6,11,13,17H,7-10,12H2,1H3,(H,24,25,27)/t22-/m1/s1
InChIKeyFLWLQSFDWRRFDA-JOCHJYFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(cc(NC(=O)Cc2ccccc2)n1)N3CC[C@@](C#N)(C4CC4)C3=O
CACTVS 3.385Cc1cc(cc(NC(=O)Cc2ccccc2)n1)N3CC[C](C#N)(C4CC4)C3=O
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)NC(=O)Cc2ccccc2)N3CCC(C3=O)(C#N)C4CC4
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)NC(=O)Cc2ccccc2)N3CC[C@@](C3=O)(C#N)C4CC4
FormulaC22 H22 N4 O2
Name~{N}-[4-[(3~{S})-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-6-methyl-pyridin-2-yl]-2-phenyl-ethanamide
ChEMBL
DrugBank
ZINC
PDB chain7v9d Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7v9d Plasmodium falciparum Prolyl-tRNA Synthetase (PfPRS) in Complex with inhibitor L95 and azetidine
Resolution1.937 Å
Binding residue
(original residue number in PDB)		R390 E392 K394 Q395 I400 R401 T402 F405 W407 Q475 A477 T512 R514
Binding residue
(residue number reindexed from 1)		R138 E140 K142 Q143 I148 R149 T150 F153 W155 Q223 A225 T260 R262
Annotation score1
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:7v9d, PDBe:7v9d, PDBj:7v9d
PDBsum7v9d
PubMed
UniProtQ8I5R7|SYP_PLAF7 Proline--tRNA ligase (Gene Name=proRS)

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