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Receptor Information

>5ags Chain A (length=192) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GAVALFSARAVDIEVFTTRPDTLFGATYLVLAPEHDLVDELVAASWPAGV
NPLWTYGGGTPGEAIAAYRRAIAAKSDLERQEEKTGVFLGSYAINPANGE
PVPIFIADYVLAGYGTGAIMAVPGHDQRDWDFARAFGLPIVEVIAGGNIS
ESAYTGDGILVNSDYLNGMSVPAAKRAIVDRLESAGRGRARI

Ligand ID

38Y

InChI

InChI=1S/C20H25BBrN6O9P/c1-2-32-10-3-4-12(22)11(5-10)13(6-23)35-21-36-16-14(7-33-38(29,30)31)34-20(17(16)37-21)28-9-27-15-18(24)25-8-26-19(15)28/h3-5,8-9,13-14,16-17,20H,2,6-7,23H2,1H3,(H2,24,25,26)(H2,29,30,31)/t13-,14-,16-,17-,20-/m1/s1

InChIKey

SFZDVNHRQSVZOB-CDUMDVBJSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCOc1ccc(Br)c(c1)[C@@H](CN)OB2O[C@@H]3[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]3O2)n4cnc5c(N)ncnc45
OpenEye OEToolkits 1.7.6	B1(OC2C(OC(C2O1)n3cnc4c3ncnc4N)COP(=O)(O)O)OC(CN)c5cc(ccc5Br)OCC
OpenEye OEToolkits 1.7.6	B1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)n3cnc4c3ncnc4N)COP(=O)(O)O)O[C@H](CN)c5cc(ccc5Br)OCC
CACTVS 3.385	CCOc1ccc(Br)c(c1)[CH](CN)OB2O[CH]3[CH](CO[P](O)(O)=O)O[CH]([CH]3O2)n4cnc5c(N)ncnc45
ACDLabs 12.01	Brc1ccc(OCC)cc1C(OB4OC5C(OC(n2c3ncnc(N)c3nc2)C5O4)COP(=O)(O)O)CN

Formula

C20 H25 B Br N6 O9 P

Name

3-(AMINOMETHYL)-4-BROMO-7-ETHOXYBENZO[C][1,2]OXABOROL-1(3H)-OL-MODIFIED ADENOSINE

PDB chain

5ags Chain A Residue 1514 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5ags Discovery of Novel Oral Protein Synthesis Inhibitors of Mycobacterium Tuberculosis that Target Leucyl-tRNA Synthetase.
Resolution	1.47 Å
Binding residue (original residue number in PDB)	F335 T336 T337 R338 T341 V431 L432 Y435 I440 M441 V443 H446 D447 R449 D450
Binding residue (residue number reindexed from 1)	F16 T17 T18 R19 T22 V110 L111 Y114 I119 M120 V122 H125 D126 R128 D129
Annotation score	2
Binding affinity	PDBbind-CN: -logKd/Ki=7.40,Kd=0.040uM

Enzyme Commision number

6.1.1.4: leucine--tRNA ligase.

	Molecular Function
GO:0000166	nucleotide binding
GO:0002161	aminoacyl-tRNA editing activity
GO:0004823	leucine-tRNA ligase activity
GO:0005524	ATP binding

	Biological Process
GO:0006418	tRNA aminoacylation for protein translation
GO:0006429	leucyl-tRNA aminoacylation

PDB	RCSB:5ags, PDBe:5ags, PDBj:5ags
PDBsum	5ags
PubMed	27503647
UniProt	P9WFV1\|SYL_MYCTU Leucine--tRNA ligase (Gene Name=leuS)

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Structure of PDB 5ags Chain A Binding Site BS01