Structure of PDB 7k98 Chain A Binding Site BS03

Receptor Information
>7k98 Chain A (length=343) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAMLSPEALTTAVDAAQQAIALADTLDVLARVKTEHLGDRSPLALARQAL
AVLPKEQRAEAGKRVNAARNAAQRSYDERLATLRAERDAAVLVAEGIDVT
LPSTRVPAGARHPIIMLAEHVADTFIAMGWELAEGPEVETEQFNFDALNF
PADHPARGEQDTFYIAPEDSRQLLRTHTSPVQIRTLLARELPVYIISIGR
TFRTDELDATHTPIFHQVEGLAVDRGLSMAHLRGTLDAFARAEFGPSART
RIRPHFFPFTEPSAEVDVWFANKIGGAAWVEWGGCGMVHPNVLRATGIDP
DLYSGFAFGMGLERTLQFRNGIPDMRDMVEGDVRFSLPFGVGA
Ligand information
Ligand IDW5Y
InChIInChI=1S/C19H23N7O7S/c20-11(6-10-4-2-1-3-5-10)18(29)25-34(30,31)32-7-12-14(27)15(28)19(33-12)26-9-24-13-16(21)22-8-23-17(13)26/h1-5,8-9,11-12,14-15,19,27-28H,6-7,20H2,(H,25,29)(H2,21,22,23)/t11-,12+,14+,15+,19+/m0/s1
InChIKeyQGOJGCAOMCBQFJ-QTOWJTHWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[CH](Cc1ccccc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N
ACDLabs 12.01c1ccccc1CC(N)C(=O)NS(=O)(OCC2OC(C(C2O)O)n3c4c(nc3)c(ncn4)N)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N
CACTVS 3.385N[C@@H](Cc1ccccc1)C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
FormulaC19 H23 N7 O7 S
Name5'-O-(L-phenylalanylsulfamoyl)adenosine
ChEMBLCHEMBL1162053
DrugBank
ZINCZINC000028865861
PDB chain7k98 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7k98 Mycobacterium tuberculosis Phe-tRNA synthetase: structural insights into tRNA recognition and aminoacylation.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		H175 S177 R201 H209 T210 F213 Q215 E217 F255 F257 T258 E279 W280 G281 G282 C283 A305 F306 G307 G309 R312
Binding residue
(residue number reindexed from 1)		H177 S179 R203 H211 T212 F215 Q217 E219 F257 F259 T260 E281 W282 G283 G284 C285 A307 F308 G309 G311 R314
Annotation score2
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7k98, PDBe:7k98, PDBj:7k98
PDBsum7k98
PubMed33885823
UniProtP9WFU3|SYFA_MYCTU Phenylalanine--tRNA ligase alpha subunit (Gene Name=pheS)

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