Structure of PDB 7wm7 Chain B Binding Site BS02

Receptor Information
>7wm7 Chain B (length=400) 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
EQIRDEVNACIRMVYDMYSTFGFEKIVVKLSTPDKRIGSDEMWDRAEADL
AVALEENNIPFEYQLGEGAFYGPKIEFTLYDCLDRAWQCGTVQLDFSLPS
RLSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPVQ
VVVMNITDSQSEYVNELTQKLQNAGIRVKADLRNEKIGFKIREHTLRRVP
YMLVCGDKEVEAGKVAVRTRRGKDLGSLDVNDVIEKLQQEIRSRSLQQLE
Ligand information
Ligand ID9I6
InChIInChI=1S/C32H33BrClN5O4/c1-19(40)29(35)32(43)38(10-3-2-4-11-39-18-37-28-15-26(33)27(34)14-25(28)31(39)42)17-20-6-5-7-21(12-20)22-8-9-24-23(13-22)16-36-30(24)41/h5-9,12-15,18-19,29,40H,2-4,10-11,16-17,35H2,1H3,(H,36,41)/t19-,29+/m1/s1
InChIKeyBLRJMFLSHHBCFQ-XBBWARJSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(C(=O)N(CCCCCN1C=Nc2cc(c(cc2C1=O)Cl)Br)Cc3cccc(c3)c4ccc5c(c4)CNC5=O)N)O
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](C(=O)N(CCCCCN1C=Nc2cc(c(cc2C1=O)Cl)Br)Cc3cccc(c3)c4ccc5c(c4)CNC5=O)N)O
CACTVS 3.385C[CH](O)[CH](N)C(=O)N(CCCCCN1C=Nc2cc(Br)c(Cl)cc2C1=O)Cc3cccc(c3)c4ccc5C(=O)NCc5c4
CACTVS 3.385C[C@@H](O)[C@H](N)C(=O)N(CCCCCN1C=Nc2cc(Br)c(Cl)cc2C1=O)Cc3cccc(c3)c4ccc5C(=O)NCc5c4
FormulaC32 H33 Br Cl N5 O4
Name(2S,3R)-2-azanyl-N-[5-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)pentyl]-3-oxidanyl-N-[[3-(1-oxidanylidene-2,3-dihydroisoindol-5-yl)phenyl]methyl]butanamide
ChEMBL
DrugBank
ZINC
PDB chain7wm7 Chain B Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7wm7 Design, Synthesis, and Proof-of-Concept of Triple-Site Inhibitors against Aminoacyl-tRNA Synthetases.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H309 Y313 A316 M317 P331 M332 R363 R375 V376 F379 Q381 D383 H385 T482 H511 S517
Binding residue
(residue number reindexed from 1)		H69 Y73 A76 M77 P91 M92 R123 R135 V136 F139 Q141 D143 H145 T241 H270 S276
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:7wm7, PDBe:7wm7, PDBj:7wm7
PDBsum7wm7
PubMed35363470
UniProtV7II86

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