Receptor
PDB id Resolution Class Description Source Keywords
3VEH 2 Å EC: 5.4.4.2 STRUCTURE OF A M. TUBERCULOSIS SALICYLATE SYNTHASE, MBTI, IN WITH AN INHIBITOR METHYLAMT MYCOBACTERIUM TUBERCULOSIS STRUCTURAL GENOMICS TB STRUCTURAL GENOMICS CONSORTIUM TBSGSALICYLATE SYNTHASE LYASE ISOMERASE
Ref.: IMPLICATIONS OF BINDING MODE AND ACTIVE SITE FLEXIB INHIBITOR POTENCY AGAINST THE SALICYLATE SYNTHASE F MYCOBACTERIUM TUBERCULOSIS. BIOCHEMISTRY V. 51 4868 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0GA A:501;
B:501;
C:501;
D:501;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 11 uM
238.193 C11 H10 O6 C/C=C...
GOL A:503;
B:503;
C:503;
C:505;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
K B:504;
D:502;
Part of Protein;
Part of Protein;
none;
none;
submit data
39.098 K [K+]
PEG C:504;
C:506;
Invalid;
Invalid;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
SCN A:502;
B:502;
C:502;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
58.082 C N S C(#N)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3VEH 2 Å EC: 5.4.4.2 STRUCTURE OF A M. TUBERCULOSIS SALICYLATE SYNTHASE, MBTI, IN WITH AN INHIBITOR METHYLAMT MYCOBACTERIUM TUBERCULOSIS STRUCTURAL GENOMICS TB STRUCTURAL GENOMICS CONSORTIUM TBSGSALICYLATE SYNTHASE LYASE ISOMERASE
Ref.: IMPLICATIONS OF BINDING MODE AND ACTIVE SITE FLEXIB INHIBITOR POTENCY AGAINST THE SALICYLATE SYNTHASE F MYCOBACTERIUM TUBERCULOSIS. BIOCHEMISTRY V. 51 4868 2012
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3ST6 Ki = 240 uM RVE C10 H8 O6 C=C(C(=O)O....
2 3RV6 Ki = 21 uM RVA C16 H12 O6 c1ccc(cc1)....
3 3RV9 Ki = 12 uM RVD C12 H12 O6 CC/C=C(/C(....
4 3RV7 Ki = 14 uM RVB C13 H14 O6 CC(C)/C=C(....
5 2G5F - PYR C3 H4 O3 CC(=O)C(=O....
6 3VEH Ki = 11 uM 0GA C11 H10 O6 C/C=C(/C(=....
7 3LOG - SIN C4 H6 O4 C(CC(=O)O)....
8 3RV8 Ki = 12 uM RVC C13 H12 O6 c1cc(c(c(c....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3ST6 Ki = 240 uM RVE C10 H8 O6 C=C(C(=O)O....
2 3RV6 Ki = 21 uM RVA C16 H12 O6 c1ccc(cc1)....
3 3RV9 Ki = 12 uM RVD C12 H12 O6 CC/C=C(/C(....
4 3RV7 Ki = 14 uM RVB C13 H14 O6 CC(C)/C=C(....
5 2G5F - PYR C3 H4 O3 CC(=O)C(=O....
6 3VEH Ki = 11 uM 0GA C11 H10 O6 C/C=C(/C(=....
7 3LOG - SIN C4 H6 O4 C(CC(=O)O)....
8 3RV8 Ki = 12 uM RVC C13 H12 O6 c1cc(c(c(c....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2FN1 - PYR C3 H4 O3 CC(=O)C(=O....
2 3ST6 Ki = 240 uM RVE C10 H8 O6 C=C(C(=O)O....
3 3RV6 Ki = 21 uM RVA C16 H12 O6 c1ccc(cc1)....
4 3RV9 Ki = 12 uM RVD C12 H12 O6 CC/C=C(/C(....
5 3RV7 Ki = 14 uM RVB C13 H14 O6 CC(C)/C=C(....
6 2G5F - PYR C3 H4 O3 CC(=O)C(=O....
7 3VEH Ki = 11 uM 0GA C11 H10 O6 C/C=C(/C(=....
8 3LOG - SIN C4 H6 O4 C(CC(=O)O)....
9 3RV8 Ki = 12 uM RVC C13 H12 O6 c1cc(c(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0GA; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 0GA 1 1
2 RVD 0.723404 0.9
3 RVB 0.673469 0.931035
4 VCE 0.615385 0.896552
5 RVA 0.615385 0.896552
6 RVC 0.615385 0.896552
7 VAE 0.615385 0.896552
8 RVE 0.5625 0.866667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3VEH; Ligand: 0GA; 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: 3veh.bio4) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3VEH; Ligand: 0GA; 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: 3veh.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3VEH; Ligand: 0GA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3veh.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3VEH; Ligand: 0GA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3veh.bio3) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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