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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: 25
This union binding pocket(no: 1) in the query (biounit: 3veh.bio4) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4JIE BMA 1.33038
2 1OFD AKG 1.55211
3 1OFD FMN 1.55211
4 5LTJ ADP 1.99557
5 3F7Z 34O 2
6 3HU3 AGS 2.21729
7 1ZZ7 S0H 2.52525
8 4G17 0VN 3.10421
9 4WOP CTP 3.11111
10 2V7O DRN 3.27381
11 4K2G 1OQ 3.52941
12 4XVU ATP 5.65217
13 3KDM TES 5.77778
14 5NE2 DGL 6.83453
15 6DEF GCP 6.90537
16 2Y91 98J 7.16981
17 4OWK NGA 7.24638
18 2YBP 2HG 7.61155
19 2WEL K88 9.33333
20 1LVW TYD 16.2712
21 3R75 PYR 23.0599
22 3R75 BEZ 23.0599
23 1I7Q PYR 26.1641
24 1I7Q BEZ 26.1641
25 5CWA 0GA 26.8293
Pocket No.: 2; Query (leader) PDB : 3VEH; Ligand: 0GA; Similar sites found with APoc: 30
This union binding pocket(no: 2) in the query (biounit: 3veh.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 2J5B TYE 2.01149
2 3ZO7 K6H 2.12766
3 4XDA RIB 2.26537
4 3T3Z 9PL 2.88248
5 4Z7X 3CX 2.94118
6 5IFS ADP 2.95359
7 2Y7P SAL 3.21101
8 2YRX AMP 3.32594
9 2ZUX RAM 3.54767
10 2ZL4 ALA ALA ALA ALA 3.57143
11 3ZDS OMD 3.7694
12 6ACS CIT 3.87597
13 5NG7 SER 4.01338
14 5TPX 7H7 4.06504
15 4RM0 FUC NAG GAL 4.11392
16 4RM0 FUC NDG GAL 4.11392
17 2EFX NFA 4.13223
18 4JZ8 CIT 4.4164
19 3K6V CIT 4.51977
20 3GJB AKG 4.70219
21 5BWD FUM 5
22 3WW2 SF9 5.07812
23 4JCA CIT 5.38922
24 1O68 KIV 5.45455
25 3DAK ANP 8.27586
26 2ZJF BSU 9.66851
27 6BND OPE 10.4651
28 1XTT U5P 12.037
29 3G2Y GF4 14.4487
30 4YFB PAC 25.9259
Pocket No.: 3; Query (leader) PDB : 3VEH; Ligand: 0GA; Similar sites found with APoc: 34
This union binding pocket(no: 3) in the query (biounit: 3veh.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 3KPE TM3 None
2 2WOR 2AN None
3 1TW4 CHD None
4 5VM6 9EG 2.21729
5 5MB4 NAG 2.24439
6 5MB4 NDG 2.24439
7 5LX9 OLB 2.60586
8 1Q19 SSC 2.66075
9 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.72109
10 5OSW AE4 2.88248
11 4AG9 COA 3.0303
12 4NV0 MG7 3.1348
13 5NXX 3Q7 3.35821
14 4D52 GXL 3.49206
15 4RLQ 3SK 3.54767
16 2P39 SCR 3.87097
17 5F05 GSH 4.71698
18 2DQA NAG NAG NAG 4.83871
19 4IX4 ADP 5.14286
20 5OCA 9QZ 5.46218
21 3ZPG 5GP 5.75916
22 4G0P U5P 6.12245
23 3LF0 ATP 6.14035
24 1TV5 N8E 6.32054
25 5YAK FMN 6.43939
26 4K91 SIN 7.51445
27 2D5X L35 8.51064
28 1JW0 GUA 9.49367
29 1O5O U5P 9.50226
30 4RYV ZEA 9.67742
31 1HBK MYR 10.1124
32 1XXA ARG 15.3846
33 1DTL BEP 18.0124
34 1Y8O ADP 27.3438
Pocket No.: 4; Query (leader) PDB : 3VEH; Ligand: 0GA; Similar sites found with APoc: 24
This union binding pocket(no: 4) in the query (biounit: 3veh.bio3) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4FAJ LEU VAL THR LEU VAL PHE VAL 1.77384
2 3A70 NPO 1.99557
3 3UZO GLU 2.23464
4 4NW6 2NS 2.47678
5 4D9M 0JO 2.51256
6 6ESN BWE 2.62172
7 1VRP IOM 2.62467
8 1U6R IOM 2.63158
9 1T3D CYS 3.46021
10 1U1J MET 3.54767
11 4YVZ 3AT 3.71353
12 4XQC 13D 4.21286
13 2VN9 GVD 4.31894
14 1VMK GUN 4.33213
15 3CM2 X23 4.61538
16 4M5P 23W 4.6683
17 1WHT BZS 5.22876
18 3NW7 LGV 5.54324
19 5DK4 ATP 6.68693
20 5DK4 5BX 6.68693
21 4EWH T77 8.72727
22 3K0T BGC 11.8881
23 3HRD MCN 13.1757
24 3HP8 SUC 16.3636
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