Receptor
PDB id Resolution Class Description Source Keywords
5AGT 1.45 Å EC: 6.1.1.4 CRYSTAL STRUCTURE OF THE LEURS EDITING DOMAIN OF MYCOBACTERI TUBERCULOSIS IN COMPLEX WITH THE ADDUCT (S)-3-(AMINOMETHYL)C HLORO-7-ETHOXYBENZO[C][1,2]OXABOROL-1(3H)-OL-AMP MYCOBACTERIUM TUBERCULOSIS LIGASE LEUCINE-TRNA LIGASE ACTIVITY ATP + L- LEUCINE + TRNGIVES AMP + DIPHOSPHATE + L-LEUCYL- TRNA(LEU) AMINOACYL-TRNEDITING ACTIVITY AMINOACYL-TRNA SYNTHETASE PROTEIN BIOSYNNOVEL BORON INHIBITORS OF LEURS
Ref.: DISCOVERY OF NOVEL ORAL PROTEIN SYNTHESIS INHIBITOR MYCOBACTERIUM TUBERCULOSIS THAT TARGET LEUCYL-TRNA SYNTHETASE. ANTIMICROB.AGENTS CHEMOTHER. V. 60 6271 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A2H A:1514;
Valid;
none;
submit data
567.661 C20 H22 B Cl N6 O9 P [B-]1...
GOL A:1515;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MET A:1516;
Invalid;
none;
submit data
149.211 C5 H11 N O2 S CSCC[...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AGR 1.3 Å EC: 6.1.1.4 CRYSTAL STRUCTURE OF THE LEURS EDITING DOMAIN OF MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH THE ADDUCT ( S)-3-(AMINOMETHYL)-7-ETHOXYBENZO[C][1,2]OXABOROL-1(3H)-OL MYCOBACTERIUM TUBERCULOSIS LIGASE ATP + L-LEUCINE + TRNA(LEU) GIVES AMP + DIPHOSPHATE L-LEUCYL- TRNA(LEU) AMINOACYL-TRNA EDITING ACTIVITY AMINOASYNTHETASE PROTEIN BIOSYNTHESIS NOVEL BORON INHIBITORS OF
Ref.: DISCOVERY OF NOVEL ORAL PROTEIN SYNTHESIS INHIBITOR MYCOBACTERIUM TUBERCULOSIS THAT TARGET LEUCYL-TRNA SYNTHETASE. ANTIMICROB.AGENTS CHEMOTHER. V. 60 6271 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5AGT - A2H C20 H22 B Cl N6 O9 P [B-]12(c3c....
2 5AGS - 38Y C20 H25 B Br N6 O9 P B1(O[C@@H]....
3 5AGR - A52 C20 H23 B N6 O9 P [B-]12(c3c....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5AGT - A2H C20 H22 B Cl N6 O9 P [B-]12(c3c....
2 5AGS - 38Y C20 H25 B Br N6 O9 P B1(O[C@@H]....
3 5AGR - A52 C20 H23 B N6 O9 P [B-]12(c3c....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4K47 - WMP C24 H24 B N5 O9 P [B-]12(c3c....
2 5AGT - A2H C20 H22 B Cl N6 O9 P [B-]12(c3c....
3 5AGS - 38Y C20 H25 B Br N6 O9 P B1(O[C@@H]....
4 5AGR - A52 C20 H23 B N6 O9 P [B-]12(c3c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: A2H; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 A2H 1 1
2 A52 0.701754 0.947368
3 ANZ 0.46875 0.851852
4 ZZB 0.455882 0.890244
5 AMP MG 0.419643 0.759036
6 WMP 0.415493 0.825
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AGR; Ligand: A52; Similar sites found: 26
This union binding pocket(no: 1) in the query (biounit: 5agr.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1MAI I3P 0.01886 0.41515 2.29008
2 5N53 8NB 0.01368 0.41167 2.5641
3 2BP1 NDP 0.02006 0.40572 2.58621
4 5G3U FDA 0.02891 0.40199 3.01724
5 5G3U ITW 0.03838 0.40105 3.01724
6 2J0B UDP 0.02079 0.4004 3.01724
7 4KBA 1QM 0.01291 0.40686 4.74138
8 4H8N NDP 0.01986 0.40016 4.74138
9 1XCL SAH 0.01252 0.41331 5.17241
10 5ESO ISC 0.01944 0.40637 5.17241
11 5ESO TDP 0.01944 0.40637 5.17241
12 1EU1 MGD 0.02482 0.40429 5.60345
13 4RL4 PPV 0.002191 0.46024 5.66038
14 1P1C SAH 0.003076 0.43063 6.03015
15 3IT7 TLA 0.005154 0.43506 6.59341
16 4OSP 2V4 0.01717 0.40512 6.89655
17 4P8K 38C 0.01809 0.42133 7.75862
18 4P8K FAD 0.01809 0.42133 7.75862
19 2HBL AMP 0.03082 0.40255 8.18966
20 2BOS GLA GAL GLC NBU 0.006394 0.43167 8.82353
21 2BOS GLA GAL GLC 0.008847 0.42496 8.82353
22 2WFG ZZB 0.00000004624 0.63962 9.05172
23 1GPM AMP 0.02529 0.40024 11.6379
24 3UTU 1TS 0.02438 0.40055 13.8889
25 1WK8 VMS 0.0000003541 0.56766 20.1031
26 1WK9 TSB 0.0000000998 0.59879 30.137
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