Structure of PDB 7f97 Chain A Binding Site BS02

Receptor Information
>7f97 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]
MAITSKKIENFSDWYTQVIVKSELIEYYDISGCYILRPAAYYIWECVQAF
FNKEIKKLNVENSYFPLFVTKNKLEKEKNHIEGFSPEVAWVTKYGDSNLP
EEIAIRPTSETIMYSVFPKWIRSYRDLPLKLNQWNTVVRWEFKQPTPFIR
TREFLWQEGHTAHKNEEEAVKLVFDILDLYRRWYEEYLAVPIIKGIKSEG
EKFGGANFTSTAEAFISENGRAIQAATSHYLGTNFAKMFKIEFEDENEVK
QYVHQTSWGCTTRSIGIMIMTHGDDKGLVLPPNVSKYKVVIVPIFYKTTD
ENAIHSYCKDIEKILKNAQINCVYDDRASYSPGYKFNHWELRGIPIRIEV
GPKDLQNNSCVIVRRDNNEKCNVKKESVLLETQQMLVDIHKNLFLKAKKK
LDDSIVQVTSFSEVMNALNKKKMVLAPWCEDIATEEEIKKETQRLSLLSG
AMKPLCIPLDQPPMPPNMKCFWSGKPAKRWCLFGRSY
Ligand information
Ligand ID1XK
InChIInChI=1S/C26H28FN5O3/c1-16-7-22(32-6-5-26(15-33,25(32)35)20-3-4-20)11-23(30-16)24(34)28-12-17-8-18(10-21(27)9-17)19-13-29-31(2)14-19/h7-11,13-14,20,33H,3-6,12,15H2,1-2H3,(H,28,34)/t26-/m1/s1
InChIKeySGTQLZKTLHEFII-AREMUKBSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cnn(c3)C)N4CC[C@@](C4=O)(CO)C5CC5
CACTVS 3.385Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C@@](CO)(C5CC5)C4=O)c2
OpenEye OEToolkits 2.0.7Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cnn(c3)C)N4CCC(C4=O)(CO)C5CC5
CACTVS 3.385Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C](CO)(C5CC5)C4=O)c2
FormulaC26 H28 F N5 O3
Name4-[(3S)-3-cyclopropyl-3-(hydroxymethyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7f97 Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7f97 Plasmodium falciparum Prolyl-tRNA Synthetase (PfPRS) in Complex with L-proline and compound L97
Resolution2.394 Å
Binding residue
(original residue number in PDB)		R390 E392 K394 Q395 P396 I400 R401 T402 F405 W407 Q475 A477 T478 G510 T512 R514
Binding residue
(residue number reindexed from 1)		R139 E141 K143 Q144 P145 I149 R150 T151 F154 W156 Q224 A226 T227 G259 T261 R263
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:7f97, PDBe:7f97, PDBj:7f97
PDBsum7f97
PubMed
UniProtQ8I5R7|SYP_PLAF7 Proline--tRNA ligase (Gene Name=proRS)

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