Receptor
PDB id Resolution Class Description Source Keywords
4URZ 2.24 Å EC: 7.-.-.- THE CRYSTAL STRUCTURE OF H-RAS AND SOS IN COMPLEX WITH LIGAN HOMO SAPIENS SIGNALING PROTEIN
Ref.: SMALL MOLECULE BINDING SITES ON THE RAS:SOS COMPLEX EXPLOITED FOR INHIBITION OF RAS ACTIVATION. J.MED.CHEM. V. 58 2265 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
VJP R:1167;
Valid;
none;
Kd = 3 mM
254.305 C11 H14 N2 O3 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4URX 2.49 Å EC: 7.-.-.- THE CRYSTAL STRUCTURE OF H-RAS AND SOS IN COMPLEX WITH LIGAN HOMO SAPIENS SIGNALING PROTEIN
Ref.: SMALL MOLECULE BINDING SITES ON THE RAS:SOS COMPLEX EXPLOITED FOR INHIBITION OF RAS ACTIVATION. J.MED.CHEM. V. 58 2265 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 4URZ Kd = 3 mM VJP C11 H14 N2 O3 S c1cc(ccc1N....
2 4URX Kd = 1.3 mM HXY C11 H14 Br N c1cc(ccc1C....
3 4URY Kd = 6 mM RV1 C10 H12 N2 O3 S c1cc(ccc1N....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 217 families.
1 1NVU - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
2 4URZ Kd = 3 mM VJP C11 H14 N2 O3 S c1cc(ccc1N....
3 4URX Kd = 1.3 mM HXY C11 H14 Br N c1cc(ccc1C....
4 4URY Kd = 6 mM RV1 C10 H12 N2 O3 S c1cc(ccc1N....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 55 families.
1 1GUA Kd = 40 nM GNP C10 H17 N6 O13 P3 c1nc2c(n1[....
2 3KUC - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
3 1C1Y - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
4 2CJW Kd = 2.5 uM GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
5 4KVG - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
6 2A9K - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
7 1WQ1 - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
8 3KUD - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
9 5XCO - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
10 1NVU - GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
11 4URZ Kd = 3 mM VJP C11 H14 N2 O3 S c1cc(ccc1N....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: VJP; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 VJP 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4URX; Ligand: HXY; Similar sites found: 13
This union binding pocket(no: 1) in the query (biounit: 4urx.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ZOA 140 0.01212 0.44428 3.17125
2 3GDN HBX 0.04456 0.40762 3.78378
3 3GDN FAD 0.03621 0.40762 3.78378
4 3BXF FBP 0.01728 0.42062 4.32432
5 4PFC 2QX 0.00835 0.42497 6.57084
6 1LSH PLD 0.01766 0.43395 6.58307
7 4EKQ NPO 0.002046 0.48188 8.10811
8 4IGH ORO 0.01706 0.4423 8.10811
9 4IGH FMN 0.01706 0.4423 8.10811
10 4IGH 1EA 0.01706 0.4423 8.10811
11 5U98 1KX 0.02587 0.42054 14.5946
12 5EB4 FAD 0.02288 0.43019 15.6757
13 1VG8 GNP 0.0411 0.40322 48.6486
Pocket No.: 2; Query (leader) PDB : 4URX; Ligand: FK1; Similar sites found: 50
This union binding pocket(no: 2) in the query (biounit: 4urx.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3EWK FAD 0.01812 0.42885 3.24324
2 4QWT ACD 0.02398 0.40697 3.24324
3 1MID LAP 0.01078 0.42826 3.2967
4 3G4G D71 0.03554 0.41877 3.78378
5 4USF 6UI 0.002761 0.43654 4.27632
6 3RV5 DXC 0.002923 0.40101 4.49438
7 5UI2 EQ3 0.00593 0.47405 4.86486
8 3WCA FPS 0.01715 0.44958 4.86486
9 4OKZ 3E9 0.005047 0.41817 4.86486
10 2CIX CEJ 0.00357 0.40715 4.86486
11 1M13 HYF 0.02236 0.43267 5.06329
12 2Q2Y ADP 0.0005276 0.53873 5.44959
13 2Q2Y MKR 0.0005055 0.53873 5.44959
14 2EW5 Y12 0.01672 0.42714 5.52486
15 2PX6 DH9 0.02154 0.40518 6.01266
16 5JFS 6K0 0.00299 0.4669 6.48649
17 4PFC 2QX 0.03652 0.41214 6.57084
18 4BQH 9VU 0.007326 0.42016 6.77618
19 5JKG 6LF 0.003984 0.45932 7.02703
20 1OQC FAD 0.0004641 0.4958 7.2
21 4UCC ZKW 0.007938 0.40405 7.29614
22 1YMT DR9 0.03128 0.417 7.31707
23 4OMJ 2TX 0.003895 0.4604 8.10811
24 4U0S ADP 0.005122 0.4492 8.10811
25 2QZZ EMF 0.004689 0.46614 8.64865
26 2QZZ NAP 0.004515 0.46614 8.64865
27 3JRS A8S 0.02825 0.40572 8.65385
28 5C1M CLR 0.02443 0.41524 9.6
29 3PE2 E1B 0.02728 0.40696 9.72973
30 2XN3 ID8 0.007451 0.41764 10
31 1LRI CLR 0.01613 0.40493 10.2041
32 5G3N X28 0.01851 0.40309 10.2362
33 3ANP DCC 0.02767 0.42461 10.2703
34 3IHZ FK5 0.03816 0.41004 10.3175
35 3BQD DAY 0.004266 0.45531 10.9804
36 4P6X HCY 0.008412 0.42114 10.9804
37 3KDU NKS 0.02563 0.42143 11.3514
38 2D09 FLV 0.008911 0.41507 11.3514
39 1PS9 FMN 0.0189 0.4138 11.8919
40 4E90 7RG 0.04574 0.41191 12.1581
41 2UW1 GVM 0.01127 0.41415 12.426
42 4MRP GSH 0.003365 0.41199 12.4324
43 5TVI MYR 0.0009447 0.42154 14.1304
44 2Z7I 742 0.01647 0.41678 14.5946
45 5U98 1KX 0.03825 0.41617 14.5946
46 3BJC WAN 0.01138 0.42737 16.2162
47 2FP2 TSA 0.00328 0.4482 16.2651
48 1HBK COA 0.003298 0.42857 21.3483
49 2WCJ M21 0.04023 0.41442 24.1135
50 4LSJ LSJ 0.005265 0.44362 46.1538
Feedback