Structure of PDB 6t7k Chain A Binding Site BS02

Receptor Information
>6t7k Chain A (length=494) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NILGITSKKIENFSDWYTQVIVKSELIEYYDISGCYILRPAAYYIWECVQ
AFFNKEIKKLNVENSYFPLFVTKNKLEKEKNHIEGFSPEVAWVTKYGDSN
LPEEIAIRPTSETIMYSVFPKWIRSYRDLPLKLNQWNTVVRWEFKQPTPF
IRTREFLWQEGHTAHKNEEEAVKLVFDILDLYRRWYEEYLAVPIIKGIKS
EGEKFGGANFTSTAEAFISENGRAIQAATSHYLGTNFAKMFKIEFEDENE
VKQYVHQTSWGCTTRSIGIMIMTHGDDKGLVLPPNVSKYKVVIVPIFYKT
DENAIHSYCKDIEKILKNAQINCVYDDRASYSPGYKFNHWELRGIPIRIE
VGPKDLQNNSCVIVRRDNNEKCNVKKESVLLETQQMLVDIHKNLFLKAKK
KLDDSIVQVTSFSEVMNALNKKKMVLAPWCEDIATEEEIKKETQRLSLTN
SETTLSGAMKPLCIPLDQPPMPPNMKCFWSGKPAKRWCLFGRSY
Ligand information
Ligand IDMU5
InChIInChI=1S/C20H23N5O2/c26-19(23-16-12-14-6-2-3-7-15(14)13-16)17-18(22-9-8-21-17)24-20(27)25-10-4-1-5-11-25/h2-3,6-9,16H,1,4-5,10-13H2,(H,23,26)(H,22,24,27)
InChIKeyAOICKOCLMIPLFS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N4CCCCC4
CACTVS 3.385O=C(Nc1nccnc1C(=O)NC2Cc3ccccc3C2)N4CCCCC4
FormulaC20 H23 N5 O2
Name~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-(piperidin-1-ylcarbonylamino)pyrazine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6t7k 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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PDB6t7k Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline--tRNA ligase) from Plasmodium falciparum in complex with NCP-26 and L-Proline
Resolution1.79 Å
Binding residue
(original residue number in PDB)		R390 E392 K394 F399 I400 R401 T402 F405 T512 R514
Binding residue
(residue number reindexed from 1)		R141 E143 K145 F150 I151 R152 T153 F156 T263 R265
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:6t7k, PDBe:6t7k, PDBj:6t7k
PDBsum6t7k
PubMed
UniProtQ8I5R7|SYP_PLAF7 Proline--tRNA ligase (Gene Name=proRS)

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