Structure of PDB 7f9b Chain B Binding Site BS01

Receptor Information
>7f9b Chain B (length=487) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLEAKKEENLADWYSQVITKSEMIEYHDISGCYILRPWAYAIWEAIKDFF
DAEIKKLGVENCYFPMFVSQSALEKEKTHVADFAPEVAWVTRSGKTELAE
PIAIRPTSETVMYPAYAKWVQSHRDLPIKLNQWCNVVRWEFKHPQPFLRT
REFLWQEGHSAFATMEEAAEEVLQILDLYAQVYEELLAIPVVKGRKTEKE
KFAGGDYTTTIEAFISASGRAIQGGTSHHLGQNFSKMFEIVFEDPKIPGE
KQFAYQNSWGLTTRTIGVMTMVHGDNMGLVLPPRVACVQVVIIPCGITNS
EEDKEALIAKCNDYRRRLLSVNIRVRADLRDNYSPGWKFNHWELKGVPIR
LEVGPRDMKSCQFVAVRRDTGEKLTVAENEAETKLQAILEDIQVTLFTRA
SEDLKTHMVVANTMEDFQKILDSGKIVQIPFCGEIDCEDWIKKTTARDMG
AKSLCIPFKPLCELQPGAKCVCGKNPAKYYTLFGRSY
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 chain7f9b Chain B Residue 1901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7f9b Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Resolution1.995 Å
Binding residue
(original residue number in PDB)		R1152 E1154 K1156 R1163 T1164 F1167 Q1237 G1239 T1276 R1278
Binding residue
(residue number reindexed from 1)		R138 E140 K142 R149 T150 F153 Q223 G225 T262 R264
Annotation score1
Enzymatic activity
Enzyme Commision number 6.1.1.15: proline--tRNA ligase.
6.1.1.17: glutamate--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:7f9b, PDBe:7f9b, PDBj:7f9b
PDBsum7f9b
PubMed36854028
UniProtP07814|SYEP_HUMAN Bifunctional glutamate/proline--tRNA ligase (Gene Name=EPRS1)

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