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 O=C([O-])C....
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 O=C([O-])C....
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 O=C([O-])C....
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 RVC 0.615385 0.896552
5 VAE 0.615385 0.896552
6 VCE 0.615385 0.896552
7 RVA 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: 14
This union binding pocket(no: 1) in the query (biounit: 3veh.bio4) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4JIE BMA 0.02243 0.40054 1.33038
2 5LTJ ADP 0.006183 0.41358 1.99557
3 4G17 0VN 0.007197 0.40648 3.10421
4 2V7O DRN 0.004684 0.42846 3.27381
5 3KDM TES 0.02084 0.40284 5.77778
6 5NE2 DGL 0.03673 0.40351 6.83453
7 2Y91 98J 0.01996 0.41469 7.16981
8 4OWK NGA 0.01122 0.41053 7.24638
9 2YBP 2HG 0.0224 0.40036 7.61155
10 2WEL K88 0.01855 0.40539 9.33333
11 3R75 PYR 0.00000003595 0.70424 23.0599
12 3R75 BEZ 0.0000117 0.56421 23.0599
13 1I7Q PYR 0.0000000005387 0.80719 26.1641
14 1I7Q BEZ 0.00001291 0.55353 26.1641
Pocket No.: 2; Query (leader) PDB : 3VEH; Ligand: 0GA; Similar sites found: 15
This union binding pocket(no: 2) in the query (biounit: 3veh.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1VPD TLA 0.02183 0.40945 2.34114
2 4Z7X 3CX 0.007986 0.43084 2.94118
3 2Y7P SAL 0.02298 0.40579 3.21101
4 2YRX AMP 0.02548 0.40547 3.32594
5 1T3D CYS 0.03569 0.40258 3.46021
6 2ZUX RAM 0.03412 0.40091 3.54767
7 2ZL4 ALA ALA ALA ALA 0.0303 0.40079 3.57143
8 5TPX 7H7 0.02336 0.40594 4.06504
9 4RM0 FUC NAG GAL 0.01566 0.42426 4.11392
10 4RM0 FUC NDG GAL 0.02495 0.41128 4.11392
11 4JZ8 CIT 0.03032 0.4011 4.4164
12 5BWD FUM 0.02778 0.40256 5
13 4JCA CIT 0.03246 0.41194 5.38922
14 2ZJF BSU 0.01576 0.40575 9.66851
15 3G2Y GF4 0.01999 0.41052 14.4487
Pocket No.: 3; Query (leader) PDB : 3VEH; Ligand: 0GA; Similar sites found: 12
This union binding pocket(no: 3) in the query (biounit: 3veh.bio1) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WOR 2AN 0.02737 0.42548 None
2 4AG9 COA 0.04374 0.40349 3.0303
3 4NV0 MG7 0.0357 0.41575 3.1348
4 4RLQ 3SK 0.03283 0.41777 3.54767
5 2DQA NAG NAG NAG 0.04751 0.40158 4.83871
6 5OCA 9QZ 0.01287 0.4594 5.46218
7 4G0P U5P 0.02969 0.41861 6.12245
8 3LF0 ATP 0.01635 0.40024 6.14035
9 1TV5 N8E 0.0144 0.44461 6.32054
10 4K91 SIN 0.02964 0.40426 7.51445
11 1JW0 GUA 0.01149 0.44285 9.49367
12 1Y8O ADP 0.03336 0.40972 27.3438
Pocket No.: 4; Query (leader) PDB : 3VEH; Ligand: 0GA; Similar sites found: 7
This union binding pocket(no: 4) in the query (biounit: 3veh.bio3) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1U6R IOM 0.02455 0.40079 2.63158
2 1U1J MET 0.007869 0.41598 3.54767
3 2VN9 GVD 0.02026 0.40148 4.31894
4 1VMK GUN 0.02266 0.40182 4.33213
5 3CM2 X23 0.02268 0.40053 4.61538
6 4M5P 23W 0.008739 0.42904 4.6683
7 1WHT BZS 0.01627 0.40569 5.22876
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