Structure of PDB 7cbi Chain B Binding Site BS02

Receptor Information
>7cbi Chain B (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 IDFQU
InChIInChI=1S/C17H21BrClN3O4/c1-10(23)15(20)17(25)26-6-4-2-3-5-22-9-21-14-8-12(18)13(19)7-11(14)16(22)24/h7-10,15,23H,2-6,20H2,1H3/t10-,15+/m1/s1
InChIKeySTFFHZKFSKKMRC-BMIGLBTASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(C(=O)OCCCCCN1C=Nc2cc(c(cc2C1=O)Cl)Br)N)O
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](C(=O)OCCCCCN1C=Nc2cc(c(cc2C1=O)Cl)Br)N)O
CACTVS 3.385C[CH](O)[CH](N)C(=O)OCCCCCN1C=Nc2cc(Br)c(Cl)cc2C1=O
CACTVS 3.385C[C@@H](O)[C@H](N)C(=O)OCCCCCN1C=Nc2cc(Br)c(Cl)cc2C1=O
FormulaC17 H21 Br Cl N3 O4
Name5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl (2~{S},3~{R})-2-azanyl-3-oxidanyl-butanoate
ChEMBLCHEMBL4470902
DrugBank
ZINC
PDB chain7cbi Chain B Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7cbi Structure-guided optimization and mechanistic study of a class of quinazolinone-threonine hybrids as antibacterial ThrRS inhibitors.
Resolution1.59 Å
Binding residue
(original residue number in PDB)		Y313 A316 P331 M332 R363 Q381 D383 H385 Y462 Q484 H511 A513
Binding residue
(residue number reindexed from 1)		Y73 A76 P91 M92 R123 Q141 D143 H145 Y222 Q244 H271 A273
Annotation score1
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:7cbi, PDBe:7cbi, PDBj:7cbi
PDBsum7cbi
PubMed32980741
UniProtV7II86

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