Structure of PDB 7qb7 Chain A Binding Site BS02

Receptor Information
>7qb7 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]
NILGITSKKIENFSDWYTQVIVKSELIEYYDISGCYILRPAAYYIWECVQ
AFFNKEIKKLNVENSYFPLFVTKNKLEKEFSPEVAWVTKYGDSNLPEEIA
IRPTSETIMYSVFPKWIRSYRDLPLKLNQWNTVVRWEFKQPTPFIRTREF
LWQEGHTAHKNEEEAVKLVFDILDLYRRWYEEYLAVPIIKGIKSEGEKFG
GANFTSTAEAFISENGRAIQAATSHYLGTNFAKMFKIEFEDENEVKQYVH
QTSWGCTTRSIGIMIMTHGDDKGLVLPPNVSKYKVVIVPIFYKTTDENAI
HSYCKDIEKILKNAQINCVYDDRASYSPGYKFNHWELRGIPIRIEVGPKD
LQNNSCVIVRRDNNEKCNVKKESVLLETQQMLVDIHKNLFLKAKKKLDDS
IVQVTSFSEVMNALNKKKMVLAPWCEDIATEEEIKKETQRLSLNTTLSGA
MKPLCIPLDQPPMPPNMKCFWSGKPAKRWCLFGRSY
Ligand information
Ligand ID9X2
InChIInChI=1S/C26H33N7O3/c34-24(21-6-3-9-27-21)30-16-17-7-12-33(13-8-17)26(36)32-23-22(28-10-11-29-23)25(35)31-20-14-18-4-1-2-5-19(18)15-20/h1-2,4-5,10-11,17,20-21,27H,3,6-9,12-16H2,(H,30,34)(H,31,35)(H,29,32,36)/t21-/m0/s1
InChIKeyQNPSQJVBCHAUGT-NRFANRHFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N4CCC(CC4)CNC(=O)C5CCCN5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N4CCC(CC4)CNC(=O)[C@@H]5CCCN5
CACTVS 3.385O=C(NCC1CCN(CC1)C(=O)Nc2nccnc2C(=O)NC3Cc4ccccc4C3)[CH]5CCCN5
CACTVS 3.385O=C(NCC1CCN(CC1)C(=O)Nc2nccnc2C(=O)NC3Cc4ccccc4C3)[C@@H]5CCCN5
FormulaC26 H33 N7 O3
Name~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-[[4-[[[(2~{S})-pyrrolidin-2-yl]carbonylamino]methyl]piperidin-1-yl]carbonylamino]pyrazine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7qb7 Chain A Residue 815 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7qb7 Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline-tRNA ligase) from Plasmodium falciparum in complex with MAT345
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R390 E392 K394 F399 I400 R401 T402 F405 E452 Q475 T478 T512 R514
Binding residue
(residue number reindexed from 1)		R135 E137 K139 F144 I145 R146 T147 F150 E197 Q220 T223 T257 R259
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:7qb7, PDBe:7qb7, PDBj:7qb7
PDBsum7qb7
PubMed
UniProtQ8I5R7|SYP_PLAF7 Proline--tRNA ligase (Gene Name=proRS)

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