Structure of PDB 7ror Chain B Binding Site BS01

Receptor Information
>7ror Chain B (length=362) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIEEKKAQEESKIEDVDKILNDILSISSECIQPDELRVKLLLKRKLICYD
GFEPSGRMHIAQGLLKSIIVNKLTSNGCTFIFWIADWFAHLNNKMSGDLK
KIKKVGSYFIEVWKSCGMNMENVQFLWASEEINKKPNEYWSLVLDISRSF
NINRMKRCLKIMGRSEGEENYCSQILYPCMQCADIFFLNVDICQLGIDQR
KVNMLAREYCDIKKIKKKPVILSHGMLPGLLEGQEKMSKSDENSAIFMDD
SESDVNRKIKKAYCPPNVIENNPIYAYAKSIIFPSYNEFNLVRKEKNGGD
KTYYTLQELEHDYVNGFIHPLDLKDNVAMYINKLLQPVRDHFQNNIEAKN
LLNEIKKYKVTK
Ligand information
Ligand ID69X
InChIInChI=1S/C19H23N6O9P/c20-11(5-9-1-3-10(26)4-2-9)19(29)34-35(30,31)32-6-12-14(27)15(28)18(33-12)25-8-24-13-16(21)22-7-23-17(13)25/h1-4,7-8,11-12,14-15,18,26-28H,5-6,20H2,(H,30,31)(H2,21,22,23)/t11-,12+,14+,15+,18+/m0/s1
InChIKeyNFCVQVDMLQEZAK-URQYDQELSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[C@@H](Cc1ccc(O)cc1)C(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N)O
OpenEye OEToolkits 2.0.7c1cc(ccc1C[C@@H](C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N)O
ACDLabs 12.01Oc1ccc(cc1)CC(N)C(=O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
CACTVS 3.385N[CH](Cc1ccc(O)cc1)C(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
FormulaC19 H23 N6 O9 P
Name5'-O-[(S)-{[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxy}(hydroxy)phosphoryl]adenosine
ChEMBL
DrugBank
ZINCZINC000098209634
PDB chain7ror Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ror Reaction hijacking of tyrosine tRNA synthetase as a new whole-of-life-cycle antimalarial strategy.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y60 D61 G62 F63 E64 H70 A72 W94 F99 I172 Y188 Q192 D195 L206 G207 D209 Q210 H235 M237 L238 K247 M248
Binding residue
(residue number reindexed from 1)		Y49 D50 G51 F52 E53 H59 A61 W83 F88 I161 Y177 Q181 D184 L195 G196 D198 Q199 H224 M226 L227 K236 M237
Annotation score3
Enzymatic activity
Enzyme Commision number 6.1.1.1: tyrosine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004831 tyrosine-tRNA ligase activity
GO:0005524 ATP binding
GO:0046789 host cell surface receptor binding
GO:0046872 metal ion binding
Biological Process
GO:0006412 translation
GO:0006418 tRNA aminoacylation for protein translation
GO:0006437 tyrosyl-tRNA aminoacylation
GO:0044650 adhesion of symbiont to host cell
Cellular Component
GO:0005737 cytoplasm
GO:0044164 host cell cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ror, PDBe:7ror, PDBj:7ror
PDBsum7ror
PubMed35653481
UniProtQ8IAR7

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