Structure of PDB 6hb5 Chain A Binding Site BS01

Receptor Information
>6hb5 Chain A (length=413) Species: 469008 (Escherichia coli BL21(DE3)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLIKQLQERGLVAQVTDEEALAERLAQGPIALYCGFDPTADSLHLGHLVP
LLCLKRFQQAGHKPVALVGGATGLIGDPSFKAAERKLNTEETVQEWVDKI
RKQVAPFLDFDCGENSAIAANNYDWFGNMNVLTFLRDIGKHFSVNQMINK
EAVKQRLNREDQGISFTEFSYNLLQGYDFACLNKQYGVVLQIGGSDQWGN
ITSGIDLTRRLHQNQVFGLTVPLITKADGTKFGKTEGGAVWLDPKKTSPY
KFYQFWINTADADVYRFLKFFTFMSIEEINALEEEPRAQYVLAEQVTRLV
HGEEGLQAAKRITECLFSGSLSALSEADFEQLAQDGVPMVEMEKGADLMQ
ALVDSELQPSRGQARKTIASNAITINGEKQSDPEYFFKEEERLFGRFTLL
RRGKKNYCLICWK
Ligand information
Ligand IDYSC
InChIInChI=1S/C18H23N5O9S/c19-11(7-9-1-3-10(24)4-2-9)16(27)22-33(29,30)31-8-12-14(25)15(26)17(32-12)23-6-5-13(20)21-18(23)28/h1-6,11-12,14-15,17,24-26H,7-8,19H2,(H,22,27)(H2,20,21,28)/t11-,12+,14+,15+,17+/m0/s1
InChIKeyCKVJPUGSXWTYBR-LMWHNAIISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1CC(C(=O)NS(=O)(=O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)N)O
OpenEye OEToolkits 2.0.6c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)N)O
CACTVS 3.385N[CH](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=NC3=O)N
CACTVS 3.385N[C@@H](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N
FormulaC18 H23 N5 O9 S
Name[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propanoyl]sulfamate
ChEMBLCHEMBL4460886
DrugBank
ZINC
PDB chain6hb5 Chain A Residue 501 [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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PDB6hb5 Comparative analysis of pyrimidine substituted aminoacyl-sulfamoyl nucleosides as potential inhibitors targeting class I aminoacyl-tRNA synthetases.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		Y37 G39 D41 G50 H51 P54 D81 Y175 Q179 D182 G197 G198 D200 Q201 L227
Binding residue
(residue number reindexed from 1)		Y33 G35 D37 G46 H47 P50 D77 Y171 Q175 D178 G193 G194 D196 Q197 L223
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.83,Ki=1484nM
BindingDB: Ki=1484nM
Enzymatic activity
Catalytic site (original residue number in PDB) T43 H48 H51 K85 R89 Q179 D200 K235 K238 T239
Catalytic site (residue number reindexed from 1) T39 H44 H47 K81 R85 Q175 D196 K231 K234 T235
Enzyme Commision number 6.1.1.1: tyrosine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003723 RNA binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004831 tyrosine-tRNA ligase activity
GO:0005524 ATP binding
GO:0042803 protein homodimerization activity
Biological Process
GO:0006412 translation
GO:0006418 tRNA aminoacylation for protein translation
GO:0006437 tyrosyl-tRNA aminoacylation
GO:0043039 tRNA aminoacylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6hb5, PDBe:6hb5, PDBj:6hb5
PDBsum6hb5
PubMed30995568
UniProtP0AGJ9|SYY_ECOLI Tyrosine--tRNA ligase (Gene Name=tyrS)

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