Structure of PDB 7dpi Chain A Binding Site BS01

Receptor Information
>7dpi Chain A (length=290) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
INYLLLKNEEYKYNFFSSGKKINKGNIHLLTKQMRTFKEIFFSLGFEEME
THNYVESSFWCFDALYIPQQHPSRDLQDTFFIKEPETCIDKFVDTEYIDN
IKRVHTHGDYGSFGWNYKWKLEESKKNVLRTHTTANSCRALFKLAKEYKE
AGCIKPKKYFSIDRVFRNENLDSTHLAEFHQVEGLIIDKNIGLSHLIGTL
AAFYKHIGIHKLKFKPTFNPYTEPSMEIYGYHEQSKKWLEVGNSGIFRPE
MLRSMGFSEEVSVIAWGLSLERPTMIKYNIKNIRDLFGYK
Ligand information
Ligand IDB79
InChIInChI=1S/C33H38N4O2/c1-35(2)23-30-32(27-15-13-26(14-16-27)12-11-25-9-5-4-6-10-25)31-24-36(21-7-8-22-37(30)31)33(38)34-28-17-19-29(39-3)20-18-28/h4-6,9-10,13-20,30-32H,7-8,21-24H2,1-3H3,(H,34,38)/t30-,31+,32+/m1/s1
InChIKeyVKRCTZCBMKVHCK-RTOKGZNSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C[C@@H]1[C@@H]([C@H]2N1CCCCN(C2)C(=O)Nc3ccc(cc3)OC)c4ccc(cc4)C#Cc5ccccc5
CACTVS 3.385COc1ccc(NC(=O)N2CCCCN3[CH](CN(C)C)[CH]([CH]3C2)c4ccc(cc4)C#Cc5ccccc5)cc1
CACTVS 3.385COc1ccc(NC(=O)N2CCCCN3[C@H](CN(C)C)[C@@H]([C@@H]3C2)c4ccc(cc4)C#Cc5ccccc5)cc1
OpenEye OEToolkits 2.0.7CN(C)CC1C(C2N1CCCCN(C2)C(=O)Nc3ccc(cc3)OC)c4ccc(cc4)C#Cc5ccccc5
FormulaC33 H38 N4 O2
Name(8R,9S,10S)-10-[(dimethylamino)methyl]-N-(4-methoxyphenyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
ChEMBLCHEMBL4284340
DrugBank
ZINC
PDB chain7dpi Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7dpi Inhibition of Plasmodium falciparum phenylalanine tRNA synthetase provides opportunity for antimalarial drug development.
Resolution3.597 Å
Binding residue
(original residue number in PDB)		V523 G524 N525 S526 W548 G549 L550 R554 P555
Binding residue
(residue number reindexed from 1)		V241 G242 N243 S244 W266 G267 L268 R272 P273
Annotation score1
Enzymatic activity
Enzyme Commision number 6.1.1.20: phenylalanine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000049 tRNA binding
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004826 phenylalanine-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006432 phenylalanyl-tRNA aminoacylation
GO:0043039 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:7dpi, PDBe:7dpi, PDBj:7dpi
PDBsum7dpi
PubMed35460612
UniProtQ8I246

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