Receptor
PDB id Resolution Class Description Source Keywords
1Y2F 2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF ZIPA WITH AN INHIBITOR ESCHERICHIA COLI CELL CYCLE
Ref.: A SHAPE-BASED 3-D SCAFFOLD HOPPING METHOD AND ITS APPLICATION TO A BACTERIAL PROTEIN-PROTEIN INTERACTION J.MED.CHEM. V. 48 1489 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
WAI A:300;
Valid;
none;
Kd = 12 uM
423.942 C22 H26 Cl N7 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Y2F 2 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF ZIPA WITH AN INHIBITOR ESCHERICHIA COLI CELL CYCLE
Ref.: A SHAPE-BASED 3-D SCAFFOLD HOPPING METHOD AND ITS APPLICATION TO A BACTERIAL PROTEIN-PROTEIN INTERACTION J.MED.CHEM. V. 48 1489 2005
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 1Y2G Kd = 83.1 uM CL3 C20 H17 N5 O CC(=O)N(C)....
2 1Y2F Kd = 12 uM WAI C22 H26 Cl N7 Cc1ccc(cc1....
3 1S1S - WAC C21 H29 N3 O3 S CC(C)S(=O)....
4 1S1J - IQZ C15 H16 N2 O c1ccc2c(c1....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 1Y2G Kd = 83.1 uM CL3 C20 H17 N5 O CC(=O)N(C)....
2 1Y2F Kd = 12 uM WAI C22 H26 Cl N7 Cc1ccc(cc1....
3 1S1S - WAC C21 H29 N3 O3 S CC(C)S(=O)....
4 1S1J - IQZ C15 H16 N2 O c1ccc2c(c1....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 1Y2G Kd = 83.1 uM CL3 C20 H17 N5 O CC(=O)N(C)....
2 1Y2F Kd = 12 uM WAI C22 H26 Cl N7 Cc1ccc(cc1....
3 1S1S - WAC C21 H29 N3 O3 S CC(C)S(=O)....
4 1S1J - IQZ C15 H16 N2 O c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: WAI; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 WAI 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Y2F; Ligand: WAI; Similar sites found: 58
This union binding pocket(no: 1) in the query (biounit: 1y2f.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WN5 MVC 0.001021 0.48829 None
2 4K55 H6P 0.005219 0.41412 None
3 1ULE GLA GAL NAG 0.008536 0.40295 None
4 3QRC SCR 0.001399 0.44243 2.15827
5 4WVW SLT 0.002628 0.42331 2.8777
6 3JU6 ANP 0.01363 0.40623 2.8777
7 5BU3 4W9 0.006247 0.43113 3.26087
8 4B7P 9UN 0.03047 0.422 3.59712
9 5A65 TPP 0.02091 0.40782 3.59712
10 4ITM ATP 0.03641 0.4028 3.59712
11 4ZU4 4TG 0.02046 0.40165 3.59712
12 5LN8 GAL 0.01719 0.40025 3.81679
13 3ILR SGN 0.02124 0.42737 4.31655
14 3FW4 CAQ 0.0118 0.42534 4.31655
15 3NT6 FAD 0.02607 0.41949 4.31655
16 1I1N SAH 0.0351 0.40407 4.31655
17 5LWV UDP 0.03987 0.40117 4.31655
18 1QY1 PRZ 0.00376 0.45529 5.03597
19 3AGC RCC 0.007219 0.44277 5.03597
20 1GP6 QUE 0.01049 0.43096 5.03597
21 1GP6 DH2 0.01229 0.42656 5.03597
22 1GP6 SIN 0.01229 0.42656 5.03597
23 1J3R 6PG 0.006815 0.42013 5.03597
24 4WOE ADP 0.002453 0.41209 5.03597
25 1OVD FMN 0.03392 0.40776 5.03597
26 3OIX FMN 0.01886 0.40557 5.03597
27 5T7I LAT NAG GAL 0.004117 0.40195 5.03597
28 3ZXE PGZ 0.005949 0.40618 5.26316
29 5HV0 AKG 0.01202 0.41274 5.7554
30 3RGA ILD 0.0259 0.41208 5.7554
31 4WW7 AMP 0.02082 0.40784 5.7554
32 3MJY IJZ 0.03359 0.40114 5.7554
33 5DEY 59T 0.008647 0.44692 6.47482
34 4FFG 0U8 0.0007807 0.42298 6.47482
35 5DQ8 FLF 0.0206 0.41213 6.47482
36 5ML3 DL3 0.03049 0.40995 6.47482
37 4QJP V1F 0.02218 0.40659 7.19424
38 2JIG PD2 0.003883 0.43459 7.91367
39 3Q8G PEE 0.002931 0.48438 8.63309
40 3MTX PGT 0.00624 0.44623 8.63309
41 4Y24 TD2 0.01313 0.40559 8.63309
42 3ZW2 GLA NAG GAL FUC 0.01404 0.41048 9.1954
43 3ZW2 NAG GAL FUC 0.01641 0.40338 9.1954
44 5IXG OTP 0.01909 0.43691 9.35252
45 5ENQ 5QE 0.005789 0.44291 10.7914
46 2B9W FAD 0.04221 0.42295 10.7914
47 5K21 6QF 0.001105 0.46332 11.5108
48 4OPC FDA 0.02682 0.44455 11.5108
49 5BVE 4VG 0.02076 0.4392 11.5108
50 5X7Q GLC GLC GLC BGC 0.02718 0.40871 11.5108
51 3R96 ACO 0.04999 0.40252 11.5108
52 3RM4 3RM 0.01857 0.41712 12.2302
53 4A0M NAD 0.03798 0.40765 13.6691
54 2XMY CDK 0.01832 0.43943 14.3885
55 1X0P FAD 0.02279 0.40287 15.1079
56 5FI4 5XV 0.02453 0.41595 20.1439
57 4Q0L V14 0.02477 0.40442 26.6187
58 5KWY C3S 0.01421 0.41224 30.9353
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