Structure of PDB 7db7 Chain A Binding Site BS01

Receptor Information
>7db7 Chain A (length=267) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DERLATLRAERDAAVLVAEGIDVTLPSTRVPAGARHPIIMLAEHVADTFI
AMGWELAEGPEVETEQFNFDALNFPADHPARGEQDTFYIAPEDSRQLLRT
HTSPVQIRTLLARELPVYIISIGRTFRTDELDATHTPIFHQVEGLAVDRG
LSMAHLRGTLDAFARAEFGPSARTRIRPHFFPFTEPSAEVDVWFANKIGG
AAWVEWGGCGMVHPNVLRATGIDPDLYSGFAFGMGLERTLQFRNGIPDMR
DMVEGDVRFSLPFGVGA
Ligand information
Ligand IDH2L
InChIInChI=1S/C20H19N5O3S2/c26-19(25-20-21-10-11-29-20)24-15-4-3-5-16(12-15)30(27,28)23-9-8-14-13-22-18-7-2-1-6-17(14)18/h1-7,10-13,22-23H,8-9H2,(H2,21,24,25,26)
InChIKeyNYYVMDXWTXBRNW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CCNS(=O)(=O)c3cccc(c3)NC(=O)Nc4nccs4
CACTVS 3.385O=C(Nc1sccn1)Nc2cccc(c2)[S](=O)(=O)NCCc3c[nH]c4ccccc34
FormulaC20 H19 N5 O3 S2
Name1-[3-[2-(1H-indol-3-yl)ethylsulfamoyl]phenyl]-3-(1,3-thiazol-2-yl)urea
ChEMBL
DrugBank
ZINCZINC000003989251
PDB chain7db7 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7db7 Re-discovery of PF-3845 as a new chemical scaffold inhibiting phenylalanyl-tRNA synthetase in Mycobacterium tuberculosis .
Resolution2.71 Å
Binding residue
(original residue number in PDB)		F148 Q180 I181 Q215 E217 F255 F257 G282 V286 A305 G307
Binding residue
(residue number reindexed from 1)		F74 Q106 I107 Q141 E143 F181 F183 G208 V212 A231 G233
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:0000287 magnesium ion binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004826 phenylalanine-tRNA ligase activity
GO:0005524 ATP binding
GO:0046872 metal ion binding
Biological Process
GO:0006412 translation
GO:0006432 phenylalanyl-tRNA aminoacylation
GO:0043039 tRNA aminoacylation
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7db7, PDBe:7db7, PDBj:7db7
PDBsum7db7
PubMed33397709
UniProtP9WFU3|SYFA_MYCTU Phenylalanine--tRNA ligase alpha subunit (Gene Name=pheS)

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