Structure of PDB 7fal Chain B Binding Site BS01

Receptor Information

>7fal Chain B (length=477) Species: 5811 (Toxoplasma gondii)

GAMVTAKKDENFSEWYTQAIVRSEMIEYYDISGCYIMRPWAFHIWEKVQR
FFDDEIKKMGVENSYFPMFVSRHKLEKEPEVAWVTHYGDSPLPEKIAIRP
TSETIMYPAYAKWIRSHRDLPLKLNQWCSVVRWEFKQPTPFLRTREFLWQ
EGHTAHATEEEAWELVLDILELYRRWYEECLAVPVIKGEKSEGEKFAGGK
KTTTVEAFIPENGRGIQAATSHLLGTNFAKMFEIEFEDEEGHKRLVHQTS
WGCTTRSLGVMIMTHGDDKGLVIPPRVASVQVVIIPILTGEILGKCRELK
TMLEKADIRVRIDDRSNYTPGWKYNHWEVKGVPLRLELGPKDLAKGTARV
VRRDTGEAYQISWADLAPKLLELMEGIQRSLFEKAKARLHEGIEKISTFD
EVMPALNRKHLVLAPWCEDPESEEQIKKETQKLSEIVMTGAMKTLCIPFD
QPPMPEGTKCFYTGKPAKRWTLWGRSY

Ligand information

• Ligand ID: 1T0
• InChI: InChI=1S/C27H27FN6O2/c1-17-8-22(34-7-6-27(16-29,25(34)36)26(2)4-5-26)12-23(32-17)24(35)30-13-18-9-19(11-21(28)10-18)20-14-31-33(3)15-20/h8-12,14-15H,4-7,13H2,1-3H3,(H,30,35)/t27-/m1/s1
• InChIKey: PFICVJYRZDMEIX-HHHXNRCGSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cnn(c3)C)N4CC[C@](C4=O)(C#N)C5(CC5)C
  CACTVS 3.385: Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C](C#N)(C4=O)C5(C)CC5)c2
  CACTVS 3.385: Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C@@](C#N)(C4=O)C5(C)CC5)c2
  OpenEye OEToolkits 2.0.7: Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cnn(c3)C)N4CCC(C4=O)(C#N)C5(CC5)C
• Formula: C27 H27 F N6 O2
• Name: 4-[(3R)-3-cyano-3-(1-methylcyclopropyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide
• PDB chain: 7fal Chain B Residue 901

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7fal Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
• Resolution: 3.219 Å
• Binding residue (original residue number in PDB): R470 K474 Q475 P476 L480 R481 T482 F485 Q555 G590 C591 T592 R594
• Binding residue (residue number reindexed from 1): R132 K136 Q137 P138 L142 R143 T144 F147 Q217 G252 C253 T254 R256
• Annotation score: 1

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

External links

• PDB: RCSB:7fal, PDBe:7fal, PDBj:7fal
• PDBsum: 7fal
• PubMed: 36854028
• UniProt: A0A7J6JUK2