Structure of PDB 7f96 Chain A Binding Site BS01

Receptor Information
>7f96 Chain A (length=487) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAMAITSKKIENFSDWYTQVIVKSELIEYYDISGCYILRPAAYYIWECVQ
AFFNKEIKKLNVENSYFPLFVTKNKLEKEKFSPEVAWVTKYGDSNLPEEI
AIRPTSETIMYSVFPKWIRSYRDLPLKLNQWNTVVRWEFKQPTPFIRTRE
FLWQEGHTAHKNEEEAVKLVFDILDLYRRWYEEYLAVPIIKGIKSEGEKF
GGANFTSTAEAFISENGRAIQAATSHYLGTNFAKMFKIEFEDENEVKQYV
HQTSWGCTTRSIGIMIMTHGDDKGLVLPPNVSKYKVVIVPIFYKTTDENA
IHSYCKDIEKILKNAQINCVYDDRASYSPGYKFNHWELRGIPIRIEVGPK
DLQNNSCVIVRRDNNEKCNVKKESVLLETQQMLVDIHKNLFLKAKKKLDD
SIVQVTSFSEVMNALNKKKMVLAPWCEDIATEEEIKKETQRLSLNTTLSG
AMKPLCIPLDQPPMPPNMKCFWSGKPAKRWCLFGRSY
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 chain7f96 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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PDB7f96 PfPRS with ATP binding pocket inhibitor
Resolution2.577 Å
Binding residue
(original residue number in PDB)		E392 K394 Q395 I400 R401 T402 F405 A477 G510 T512 R514
Binding residue
(residue number reindexed from 1)		E138 K140 Q141 I146 R147 T148 F151 A223 G256 T258 R260
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:7f96, PDBe:7f96, PDBj:7f96
PDBsum7f96
PubMed
UniProtQ8I5R7|SYP_PLAF7 Proline--tRNA ligase (Gene Name=proRS)

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