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Receptor
PDB id Resolution Class Description Source Keywords
4P3H 1.45 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF KAPOSI'S SARCOMA-ASSOCIATED HERPESVIRUS PROTEASE IN COMPLEX WITH DIMER DISRUPTOR HUMAN HERPESVIRUS 8 PROTEIN-PROTEIN INTERACTION INHIBITION SERINE PROTEASE INHCOMPLEX BETA BARREL AND ALPHA HELICES HYDROLASE
Ref.: BROAD-SPECTRUM ALLOSTERIC INHIBITION OF HERPESVIRUS PROTEASES. BIOCHEMISTRY V. 53 4648 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS B:202;
B:203;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
25G B:205;
A:201;
B:204;
Valid;
Valid;
Valid;
none;
none;
none;
ic50 = 1 uM
452.551 C27 H28 N6 O c1ccc...
GOL B:201;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4P3H 1.45 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF KAPOSI'S SARCOMA-ASSOCIATED HERPESVIRUS PROTEASE IN COMPLEX WITH DIMER DISRUPTOR HUMAN HERPESVIRUS 8 PROTEIN-PROTEIN INTERACTION INHIBITION SERINE PROTEASE INHCOMPLEX BETA BARREL AND ALPHA HELICES HYDROLASE
Ref.: BROAD-SPECTRUM ALLOSTERIC INHIBITION OF HERPESVIRUS PROTEASES. BIOCHEMISTRY V. 53 4648 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 4P3H ic50 = 1 uM 25G C27 H28 N6 O c1ccc(cc1)....
2 4P2T ic50 = 3.7 uM 24Q C28 H31 N3 O4 S CS(=O)(=O)....
3 5V5E - 8N4 C27 H26 F3 N3 O4 c1cc(cc(c1....
4 5V5D - 8OY C26 H27 N3 O3 c1ccc(cc1)....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 4P3H ic50 = 1 uM 25G C27 H28 N6 O c1ccc(cc1)....
2 4P2T ic50 = 3.7 uM 24Q C28 H31 N3 O4 S CS(=O)(=O)....
3 5V5E - 8N4 C27 H26 F3 N3 O4 c1cc(cc(c1....
4 5V5D - 8OY C26 H27 N3 O3 c1ccc(cc1)....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 173 families.
1 4P3H ic50 = 1 uM 25G C27 H28 N6 O c1ccc(cc1)....
2 4P2T ic50 = 3.7 uM 24Q C28 H31 N3 O4 S CS(=O)(=O)....
3 5V5E - 8N4 C27 H26 F3 N3 O4 c1cc(cc(c1....
4 5V5D - 8OY C26 H27 N3 O3 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 25G; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 25G 1 1
2 NJQ 0.649485 0.631579
3 8OY 0.514286 0.603448
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4P3H; Ligand: 25G; Similar sites found with APoc: 98
This union binding pocket(no: 1) in the query (biounit: 4p3h.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
1 5TDC NMM ILE PHE SER None
2 4WG0 CHD None
3 5ET3 60C None
4 3KP6 SAL None
5 3KFC 61X 1.03627
6 4DK7 0KS 1.03627
7 1JGS SAL 2.17391
8 5UC9 MYR 3.10881
9 5OKL PAM 3.10881
10 3G9E RO7 3.10881
11 2LBD REA 3.10881
12 2P4Y C03 3.10881
13 3ROE THM 3.10881
14 1RQJ RIS 3.10881
15 1FCZ 156 3.40426
16 5NTP 98E 3.62694
17 5IXK 6EW 3.62694
18 5NTW 98N 3.62694
19 6ESN BWE 3.62694
20 5L7G 6QE 3.62694
21 5NI5 8YB 3.62694
22 5MWY YNU 3.62694
23 5LGA 6VH 3.62694
24 5E7V M7E 3.62694
25 2Q1H AS4 3.62694
26 3VVY ET 3.62694
27 4MGA 27L 4.14508
28 5DXG EST 4.14508
29 5DX3 EST 4.14508
30 3UUD EST 4.14508
31 2QZO KN1 4.14508
32 2QE4 JJ3 4.14508
33 5AAV GW5 4.14508
34 1N46 PFA 4.14508
35 5OLK DTP 4.14508
36 2QA8 GEN 4.14508
37 5TVI MYR 4.34783
38 4DM8 REA 4.66321
39 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 5.18135
40 1NF8 BOG 5.18135
41 5DRB 5FJ 5.18135
42 4IAE 1DX 5.29101
43 3VRV YSD 5.69948
44 2O4J VD4 5.69948
45 1DB1 VDX 5.69948
46 3KMZ EQO 5.69948
47 3GZ9 D32 5.69948
48 3KMR EQN 5.69948
49 5XPL 8C9 5.69948
50 2WOR 2AN 6
51 3R9V DXC 6.21762
52 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 6.21762
53 2HHP FLC 6.73575
54 4POJ 2VP 6.73575
55 4DE3 DN8 6.73575
56 3H0A 9RA 6.73575
57 1RDT L79 6.73575
58 2BP1 FLC 6.73575
59 1FM9 9CR 6.73575
60 1TV5 N8E 6.73575
61 1HBK MYR 6.74157
62 1HBK COA 6.74157
63 5URY PAM 6.84932
64 2E3N 6CM 7.77202
65 5EOB 5QQ 7.77202
66 4V3I ASP LEU THR ARG PRO 7.77202
67 5LX9 OLB 8.29016
68 6CB2 OLC 8.29016
69 5LIA 6XN 8.29016
70 1SR7 MOF 8.80829
71 5C1M OLC 9.32642
72 4O4Z N2O 9.74026
73 2HJ9 AI2 9.84456
74 3IPQ 965 9.84456
75 1M2Z BOG 10.3627
76 3BQD DAY 10.3627
77 5G5W R8C 10.3627
78 4E2J MOF 10.3627
79 6G5J EM8 10.9091
80 2BHW NEX 11.9171
81 6DIO CIT 11.9171
82 1XVB BHL 11.9171
83 2D5X L35 12.0567
84 3LDW ZOL 12.4352
85 4LED XXR 13.4715
86 3TDC 0EU 13.9896
87 4J24 EST 13.9896
88 3OLL EST 13.9896
89 2BCG GER 13.9896
90 1U3R 338 13.9896
91 5Z84 CHD 14.8936
92 5LWY OLB 14.9533
93 1N4H REA 15.0259
94 6A5Y 9CR 15.0259
95 2I0G I0G 16.0622
96 3LN0 52B 17.0984
97 4OGQ 7PH 17.2414
98 1DTL BEP 27.3292
99 4J26 EST 50
Pocket No.: 2; Query (leader) PDB : 4P3H; Ligand: 25G; Similar sites found with APoc: 38
This union binding pocket(no: 2) in the query (biounit: 4p3h.bio3) has 46 residues
No: Leader PDB Ligand Sequence Similarity
1 4DNJ ANN 2.59067
2 3FUR Z12 3.10881
3 3RY9 1CA 3.10881
4 5APK 76E 3.62694
5 5HCV 60R 3.62694
6 4UDB CV7 3.62694
7 2A3I C0R 3.62694
8 4MG7 27H 4.14508
9 5WGD EST 4.14508
10 5WGQ EST 4.14508
11 5HYR EST 4.14508
12 5DXE EST 4.14508
13 4MGB XDH 4.14508
14 5DY5 5GR 4.14508
15 3UUA 0CZ 4.14508
16 3JZB 4HY 4.14508
17 4OHU 2TK 4.14508
18 4OHU NAD 4.14508
19 4MGD 27N 4.14508
20 2BJ4 OHT 4.14508
21 4DXJ 0M9 4.14508
22 6CHP F0Y 4.34783
23 1ZDT PEF 4.66321
24 1JX6 AI2 5.18135
25 2QZT PLM 6.30631
26 4DO1 ANN 6.73575
27 2D09 FLV 7.25389
28 1M13 HYF 7.77202
29 4OAR 2S0 8.80829
30 5U97 PIT 8.80829
31 3FAL REA 9.84456
32 3FAL LO2 9.84456
33 5UFS 1TA 10.3627
34 4LSJ LSJ 10.3627
35 2E2R 2OH 11.9171
36 1YYE 196 13.9896
37 1NQ7 ARL 15.0259
38 5W7B PA1 PO4 FTT FTT GCS FTT PO4 KDO MYR 19.171
Pocket No.: 3; Query (leader) PDB : 4P3H; Ligand: 25G; 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: 4p3h.bio3) has 46 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4P3H; Ligand: 25G; 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: 4p3h.bio3) has 46 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4P3H; Ligand: 25G; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4p3h.bio3) has 46 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4P3H; Ligand: 25G; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4p3h.bio3) has 47 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4P3H; Ligand: 25G; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4p3h.bio3) has 47 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4P3H; Ligand: 25G; Similar sites found with APoc: 35
This union binding pocket(no: 8) in the query (biounit: 4p3h.bio2) has 46 residues
No: Leader PDB Ligand Sequence Similarity
1 5CHR 4NC None
2 5MWE TCE None
3 3ZQE DXC None
4 1VAY AZA 1.5544
5 5X3R 7Y3 1.5544
6 2B4B B33 1.75439
7 3W9F I3P 2.07254
8 1SQL GUN 2.73973
9 3SHZ 5CO 3.10881
10 5IM3 DTP 3.10881
11 1Z0N BCD 3.125
12 4MG9 27K 4.14508
13 4TV1 36M 4.14508
14 2IMP LAC 4.66321
15 3AQT RCO 4.66321
16 1YOK P6L 4.66321
17 1PT2 SUC 5.18135
18 1ZPD CIT 5.69948
19 2Z77 NCA 5.7554
20 5WL1 D3D 6.06061
21 5AHO TLA 7.25389
22 4CCW VKC 7.77202
23 3KO0 TFP 7.92079
24 3H2K BOG 8.29016
25 4LIK CIT 8.80829
26 1O6U PLM 8.80829
27 3P9T TCL 8.80829
28 4XCP PLM 8.82353
29 5X80 SAL 10.625
30 1XPJ TLA 12.6984
31 2BYC FMN 13.1387
32 3KIF GDL 13.2075
33 2YJD YJD 13.9896
34 1ZEI CRS 18.8679
35 3RV5 DXC 25.8427
Pocket No.: 9; Query (leader) PDB : 4P3H; Ligand: 25G; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4p3h.bio2) has 46 residues
No: Leader PDB Ligand Sequence Similarity
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