Structure of PDB 7cbg Chain A Binding Site BS01

Receptor Information
>7cbg Chain A (length=401) Species: 1192560 (Salmonella enterica subsp. enterica serovar Cubana str. 76814) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRDHRKIGKQLDLYHMQEEAPGMVFWHNDGWTIFRELEVFVRSKLKEYQY
QEVKGPFMMDRVLWEKTGHWDNYKDAMFTTSSENREYCIKPMNCPGHVQI
FNQGLKSYRDLPLRMAEFGSCHRNEPSGALHGLMRVRGFTQDDAHIFCTE
EQIRDEVNACIRMVYDMYSTFGFEKIVVKLSTRPDKRIGSDEMWDRAEAD
LAVALEENNIPFEYQLGEGAFYGPKIEFTLYDCLDRAWQCGTVQLDFSLP
SRLSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPV
QVVVMNITDSQSEYVNELTQKLQNAGIRVKADLRNEKIGFKIREHTLRRV
PYMLVCGDKEVEAGKVAVRTRRGKDLGSLDVNDVIEKLQQEIRSRSLQQL
E
Ligand information
Ligand IDFQL
InChIInChI=1S/C17H20Cl2N4O3/c1-10(24)15(20-2)16(25)21-5-3-4-6-23-9-22-14-8-13(19)12(18)7-11(14)17(23)26/h3-4,7-10,15,20,24H,5-6H2,1-2H3,(H,21,25)/b4-3+/t10-,15+/m1/s1
InChIKeyJMUJNICGYNVYJM-BXFHZFJXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN[CH]([CH](C)O)C(=O)NCC=CCN1C=Nc2cc(Cl)c(Cl)cc2C1=O
OpenEye OEToolkits 2.0.7CC(C(C(=O)NCC=CCN1C=Nc2cc(c(cc2C1=O)Cl)Cl)NC)O
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](C(=O)NC/C=C/CN1C=Nc2cc(c(cc2C1=O)Cl)Cl)NC)O
CACTVS 3.385CN[C@@H]([C@@H](C)O)C(=O)NC/C=C/CN1C=Nc2cc(Cl)c(Cl)cc2C1=O
FormulaC17 H20 Cl2 N4 O3
Name(2S,3R)-N-[(E)-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-2-(methylamino)-3-oxidanyl-butanamide
ChEMBLCHEMBL4739986
DrugBank
ZINC
PDB chain7cbg 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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PDB7cbg Structure-guided optimization and mechanistic study of a class of quinazolinone-threonine hybrids as antibacterial ThrRS inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y313 A316 M317 P331 M332 C334 R363 Q381 D383 H385 H511
Binding residue
(residue number reindexed from 1)		Y73 A76 M77 P91 M92 C94 R123 Q141 D143 H145 H271
Annotation score1
Binding affinityMOAD: ic50=0.5uM
Enzymatic activity
Enzyme Commision number 6.1.1.3: threonine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004829 threonine-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006418 tRNA aminoacylation for protein translation
GO:0006435 threonyl-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:7cbg, PDBe:7cbg, PDBj:7cbg
PDBsum7cbg
PubMed32980741
UniProtV7II86

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