Receptor
PDB id Resolution Class Description Source Keywords
4YRG 2.15 Å EC: 6.1.1.21 CRYSTAL STRUCTURE OF T. CRUZI HISTIDYL-TRNA SYNTHETASE IN CO (6-BROMOPYRIDIN-2-YL)METHANOL (CHEM 149) TRYPANOSOMA CRUZI (STRAIN CL BRENER) LIGASE AMINOACYL-TRNA SYNTHETASE AARS HISRS TRYPANOSOMA PROTEIN-INHIBITOR COMPLEX LIGASE-LIGASE INHIBITOR COMPLEX
Ref.: A BINDING HOTSPOT IN TRYPANOSOMA CRUZI HISTIDYL-TRN SYNTHETASE REVEALED BY FRAGMENT-BASED CRYSTALLOGRAP COCKTAIL SCREENS. ACTA CRYSTALLOGR. D BIOL. V. 71 1684 2015 CRYSTALLOGR.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS A:508;
A:507;
 Invalid;
Invalid;
 none;
none;
 submit data
78.133 C2 H6 O S CS(=O...
4HU A:502;
 Valid;
 Atoms found MORE than expected: % Diff = 2;
 submit data
188.022 C6 H6 Br N O c1cc(...
SO4 A:505;
A:506;
A:504;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
EDO A:503;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YRI 2 Å EC: 6.1.1.21 CRYSTAL STRUCTURE OF T. CRUZI HISTIDYL-TRNA SYNTHETASE IN CO 1-(3-BROMOPHENYL)METHANAMINE (CHEM 166) TRYPANOSOMA CRUZI (STRAIN CL BRENER) LIGASE AMINOACYL-TRNA SYNTHETASE AARS HISRS TRYPANOSOMA PROTEIN-INHIBITOR COMPLEX LIGASE-LIGASE INHIBITOR COMPLEX
Ref.: A BINDING HOTSPOT IN TRYPANOSOMA CRUZI HISTIDYL-TRN SYNTHETASE REVEALED BY FRAGMENT-BASED CRYSTALLOGRAP COCKTAIL SCREENS. ACTA CRYSTALLOGR. D BIOL. V. 71 1684 2015 CRYSTALLOGR.
Members (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4YRI - 4JH C7 H8 Br N c1cc(cc(c1....
2 4YRF - 4HS C5 H4 Br N O C1=CC(=O)N....
3 4YRP - PZH C7 H8 Br N c1cc(ccc1C....
4 4YRC - 0P6 C9 H8 N2 O c1cc2ccc(n....
5 4YRJ - 4JJ C6 H7 Cl N2 c1cc(c(cc1....
6 4YRQ - 4JQ C9 H7 N O2 c1cc2c(cc1....
7 4YP0 - 5IQ C9 H8 N2 c1cc2cnccc....
8 4YRM - 282 C6 H7 N O COc1cccnc1
9 4YRL - 4JM C7 H9 N S CSc1ccc(cc....
10 4YPF - 4FS C9 H8 N2 c1ccc2c(c1....
11 4YRE - 4HR C7 H7 Br O c1ccc(c(c1....
12 4YRN - 4JN C5 H5 Br N2 c1cc(ncc1N....
13 4YRK - 4JL C7 H7 Cl O c1cc(ccc1C....
14 4YRO - 4JO C6 H7 Br N2 Cc1c(ccc(n....
15 4YRR - 691 C11 H10 N2 O CC(=O)Nc1c....
16 4YRG - 4HU C6 H6 Br N O c1cc(nc(c1....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4YRI - 4JH C7 H8 Br N c1cc(cc(c1....
2 4YRF - 4HS C5 H4 Br N O C1=CC(=O)N....
3 4YRP - PZH C7 H8 Br N c1cc(ccc1C....
4 4YRC - 0P6 C9 H8 N2 O c1cc2ccc(n....
5 4YRJ - 4JJ C6 H7 Cl N2 c1cc(c(cc1....
6 4YRQ - 4JQ C9 H7 N O2 c1cc2c(cc1....
7 4YP0 - 5IQ C9 H8 N2 c1cc2cnccc....
8 4YRM - 282 C6 H7 N O COc1cccnc1
9 4YRL - 4JM C7 H9 N S CSc1ccc(cc....
10 4YPF - 4FS C9 H8 N2 c1ccc2c(c1....
11 4YRE - 4HR C7 H7 Br O c1ccc(c(c1....
12 4YRN - 4JN C5 H5 Br N2 c1cc(ncc1N....
13 4YRK - 4JL C7 H7 Cl O c1cc(ccc1C....
14 4YRO - 4JO C6 H7 Br N2 Cc1c(ccc(n....
15 4YRR - 691 C11 H10 N2 O CC(=O)Nc1c....
16 4YRG - 4HU C6 H6 Br N O c1cc(nc(c1....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4YRI - 4JH C7 H8 Br N c1cc(cc(c1....
2 4YRF - 4HS C5 H4 Br N O C1=CC(=O)N....
3 4YRP - PZH C7 H8 Br N c1cc(ccc1C....
4 4YRC - 0P6 C9 H8 N2 O c1cc2ccc(n....
5 4YRJ - 4JJ C6 H7 Cl N2 c1cc(c(cc1....
6 4YRQ - 4JQ C9 H7 N O2 c1cc2c(cc1....
7 4YP0 - 5IQ C9 H8 N2 c1cc2cnccc....
8 4YRM - 282 C6 H7 N O COc1cccnc1
9 4YRL - 4JM C7 H9 N S CSc1ccc(cc....
10 4YPF - 4FS C9 H8 N2 c1ccc2c(c1....
11 4YRE - 4HR C7 H7 Br O c1ccc(c(c1....
12 4YRN - 4JN C5 H5 Br N2 c1cc(ncc1N....
13 4YRK - 4JL C7 H7 Cl O c1cc(ccc1C....
14 4YRO - 4JO C6 H7 Br N2 Cc1c(ccc(n....
15 4YRR - 691 C11 H10 N2 O CC(=O)Nc1c....
16 4YRG - 4HU C6 H6 Br N O c1cc(nc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4HU; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4HU 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 4HU; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YRI; Ligand: 4JH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4yri.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4YRI; Ligand: 4JH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4yri.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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