Structure of PDB 7f9a Chain B Binding Site BS02

Receptor Information
>7f9a Chain B (length=488) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGLEAKKEENLADWYSQVITKSEMIEYHDISGCYILRPWAYAIWEAIKDF
FDAEIKKLGVENCYFPMFVSQSALEKEKTHVADFAPEVAWVTRSGKTELA
EPIAIRPTSETVMYPAYAKWVQSHRDLPIKLNQWCNVVRWEFKHPQPFLR
TREFLWQEGHSAFATMEEAAEEVLQILDLYAQVYEELLAIPVVKGRKTEK
EKFAGGDYTTTIEAFISASGRAIQGGTSHHLGQNFSKMFEIVFEDPKIPG
EKQFAYQNSWGLTTRTIGVMTMVHGDNMGLVLPPRVACVQVVIIPCGITN
ALSEEDKEALIAKCNDYRRRLLSVNIRVRADLRDNYSPGWKFNHWELKGV
PIRLEVGPRDMKSCQFVAVRRDTGEKLTVAENEAETKLQAILEDIQVTLF
TRASEDLKTHMVVANTMEDFQKILDSGKIVQIPFCGEIDCEDWIKKTTAM
GAKSLCIPFKPLCELQPGAKCVCGKNPAKYYTLFGRSY
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 chain7f9a 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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PDB7f9a Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Resolution1.999 Å
Binding residue
(original residue number in PDB)		R1152 E1154 K1156 P1158 L1162 R1163 T1164 R1165 F1167 W1169 Q1237 G1239 T1240 G1274 T1276 R1278
Binding residue
(residue number reindexed from 1)		R139 E141 K143 P145 L149 R150 T151 R152 F154 W156 Q224 G226 T227 G261 T263 R265
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:7f9a, PDBe:7f9a, PDBj:7f9a
PDBsum7f9a
PubMed36854028
UniProtP07814|SYEP_HUMAN Bifunctional glutamate/proline--tRNA ligase (Gene Name=EPRS1)

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