Structure of PDB 7wmf Chain B Binding Site BS01

Receptor Information
>7wmf 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 ID9I9
InChIInChI=1S/C30H28Cl2F3N5O4/c1-16(41)27(36)28(43)39-25(19-4-2-3-18(11-19)17-5-7-20(8-6-17)30(33,34)35)14-37-26(42)9-10-40-15-38-24-13-23(32)22(31)12-21(24)29(40)44/h2-8,11-13,15-16,25,27,41H,9-10,14,36H2,1H3,(H,37,42)(H,39,43)/t16-,25+,27+/m1/s1
InChIKeyMITSAJKYFZWXSM-YDZMPMGISA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H](O)[C@H](N)C(=O)N[C@@H](CNC(=O)CCN1C=Nc2cc(Cl)c(Cl)cc2C1=O)c3cccc(c3)c4ccc(cc4)C(F)(F)F
CACTVS 3.385C[CH](O)[CH](N)C(=O)N[CH](CNC(=O)CCN1C=Nc2cc(Cl)c(Cl)cc2C1=O)c3cccc(c3)c4ccc(cc4)C(F)(F)F
OpenEye OEToolkits 2.0.7CC(C(C(=O)NC(CNC(=O)CCN1C=Nc2cc(c(cc2C1=O)Cl)Cl)c3cccc(c3)c4ccc(cc4)C(F)(F)F)N)O
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](C(=O)N[C@@H](CNC(=O)CCN1C=Nc2cc(c(cc2C1=O)Cl)Cl)c3cccc(c3)c4ccc(cc4)C(F)(F)F)N)O
FormulaC30 H28 Cl2 F3 N5 O4
Name(2S,3R)-2-azanyl-N-[(1R)-2-[3-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]propanoylamino]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-3-oxidanyl-butanamide
ChEMBLCHEMBL5205862
DrugBank
ZINC
PDB chain7wmf Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7wmf Design, Synthesis, and Proof-of-Concept of Triple-Site Inhibitors against Aminoacyl-tRNA Synthetases.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H309 Y313 A316 M317 P331 M332 R363 V376 F379 Q381 D383 H385 H511 R512 A513
Binding residue
(residue number reindexed from 1)		H69 Y73 A76 M77 P91 M92 R123 V136 F139 Q141 D143 H145 H271 R272 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:7wmf, PDBe:7wmf, PDBj:7wmf
PDBsum7wmf
PubMed35363470
UniProtV7II86

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