Receptor
PDB id Resolution Class Description Source Keywords
3LDP 2.2 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF HUMAN GRP78 (70KDA HEAT SHOCK PROTEIN 5 ATPASE DOMAIN IN COMPLEX WITH SMALL MOLECULE INHIBITOR HOMO SAPIENS GRP78 HSP70 HSC70 CHAPERONE HEAT SHOCK PROTEIN FOLDINGBINDING ADENOSINE NUCLEOSIDE NUCLEOTIDE-BINDING STRESS SMALL MOLECULE INHIBITOR SELECTIVITY ENDOPLASMIC RETICULUPHOSPHOPROTEIN
Ref.: ADENOSINE-DERIVED INHIBITORS OF 78 KDA GLUCOSE REGU PROTEIN (GRP78) ATPASE: INSIGHTS INTO ISOFORM SELEC J.MED.CHEM. V. 54 4034 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3P1 A:408;
B:502;
 Valid;
Valid;
 none;
none;
 Kd = 2.41 uM
423.425 C20 H21 N7 O4 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EXW 1.9 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF HUMAN GRP78 (70KDA HEAT SHOCK PROTEIN 5 ATPASE DOMAIN IN COMPLEX WITH 7-DEAZA-ATP HOMO SAPIENS CHAPERONE ATPASE DOMAIN NUCLEOTIDE-BINDING ENDOPLASMIC RE
Ref.: PROBING THE ATP SITE OF GRP78 WITH NUCLEOTIDE TRIPH ANALOGS. PLOS ONE V. 11 54862 2016
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 5EY4 Kd = 0.00075 M DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
2 5EX5 - 7DD C11 H16 N4 O10 P2 c1cn(c2c1c....
3 5F1X Kd = 0.000000064 M ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 3LDP Kd = 2.41 uM 3P1 C20 H21 N7 O4 c1ccc2c(c1....
5 5F2R Kd = 0.000052 M ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
6 5EXW Kd = 0.000000064 M 7DT C11 H17 N4 O13 P3 c1cn(c2c1c....
7 3LDO - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
8 5EVZ Kd = 0.000000064 M ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 3LDL - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
10 5F0X - DAT C10 H15 N5 O9 P2 c1nc(c2c(n....
11 3IUC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 6ZYH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
70% Homology Family (74)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 5EY4 Kd = 0.00075 M DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
2 5EX5 - 7DD C11 H16 N4 O10 P2 c1cn(c2c1c....
3 5F1X Kd = 0.000000064 M ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 3LDP Kd = 2.41 uM 3P1 C20 H21 N7 O4 c1ccc2c(c1....
5 5F2R Kd = 0.000052 M ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
6 5EXW Kd = 0.000000064 M 7DT C11 H17 N4 O13 P3 c1cn(c2c1c....
7 3LDO - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
8 5EVZ Kd = 0.000000064 M ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 3LDL - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
10 5F0X - DAT C10 H15 N5 O9 P2 c1nc(c2c(n....
11 3IUC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 6ZYH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
13 3GDQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 3JXU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
15 6G3R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
16 6P2U - NO7 C13 H17 N5 O10 P2 C#CCNc1c2c....
17 1KAZ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
18 1QQN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
19 1NGH - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
20 1ATR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 1NGC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
22 1NGF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
23 1BA1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 3HSC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
25 1BA0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
26 1QQO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
27 2QWL - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
28 1NGG - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
29 6B1I - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
30 1ATS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
31 1NGJ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
32 1NGE - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
33 1KAY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
34 1BUP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 1QQM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
36 6ZYJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
37 6B1N - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
38 1KAX - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
39 1NGD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
40 2QWM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
41 2BUP - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
42 1NGA - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
43 4H5T - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
44 1NGI - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
45 6B1M - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
46 1HPM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
47 1NGB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
48 5FPM - IWT C8 H6 N2 O S c1ccc(cc1)....
49 5FPE - 3TR C2 H4 N4 c1[nH]nc(n....
50 3I33 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
51 5FPD - PZA C5 H5 N3 O c1cnc(cn1)....
52 3FE1 - ADP MG n/a n/a
53 6ZYI - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
54 1HJO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
55 6G3S - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
56 6FHK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
57 3AY9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
58 5AQX - KC7 C21 H23 N3 O4 c1ccc(cc1)....
59 5MKR Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
60 5AR0 Kd = 720 nM GB8 C20 H21 N7 O4 c1cc2cc(cc....
61 5AQW - 5P7 C14 H17 N3 O3 c1ccc2c(c1....
62 5MKS Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
63 3ATU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
64 1S3X - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
65 5AQZ Kd = 3.3 uM SGV C12 H15 N5 O5 c1c(c2c(nc....
66 2E8A - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
67 3ATV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
68 5AQY - ADN C10 H13 N5 O4 c1nc(c2c(n....
69 7A4V - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
70 6EOE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
71 6EOF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
72 3QFU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
73 6RZQ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
74 6S02 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50% Homology Family (85)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 5EY4 Kd = 0.00075 M DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
2 5EX5 - 7DD C11 H16 N4 O10 P2 c1cn(c2c1c....
3 5F1X Kd = 0.000000064 M ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
4 3LDP Kd = 2.41 uM 3P1 C20 H21 N7 O4 c1ccc2c(c1....
5 5F2R Kd = 0.000052 M ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
6 5EXW Kd = 0.000000064 M 7DT C11 H17 N4 O13 P3 c1cn(c2c1c....
7 3LDO - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
8 5EVZ Kd = 0.000000064 M ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 3LDL - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
10 5F0X - DAT C10 H15 N5 O9 P2 c1nc(c2c(n....
11 3IUC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 6ZYH - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
13 3GDQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 3JXU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
15 6G3R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
16 6P2U - NO7 C13 H17 N5 O10 P2 C#CCNc1c2c....
17 2V7Y - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
18 1KAZ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
19 1QQN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
20 1NGH - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
21 1ATR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
22 1NGC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
23 1NGF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
24 1BA1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
25 3HSC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
26 1BA0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
27 1QQO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
28 2QWL - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
29 1NGG - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
30 6B1I - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
31 1ATS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
32 1NGJ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
33 1NGE - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
34 1KAY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
35 1BUP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
36 1QQM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
37 6ZYJ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
38 6B1N - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
39 1KAX - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
40 1NGD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
41 2QWM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
42 2BUP - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
43 1NGA - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
44 4H5T - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
45 1NGI - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
46 6B1M - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
47 1HPM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
48 1NGB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
49 5FPM - IWT C8 H6 N2 O S c1ccc(cc1)....
50 5FPE - 3TR C2 H4 N4 c1[nH]nc(n....
51 3I33 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
52 5FPD - PZA C5 H5 N3 O c1cnc(cn1)....
53 6GFA - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
54 6ASY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
55 3FE1 - ADP MG n/a n/a
56 4GNI - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
57 6ZYI - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
58 1HJO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
59 6G3S - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
60 6FHK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
61 3AY9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
62 5AQX - KC7 C21 H23 N3 O4 c1ccc(cc1)....
63 5MKR Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
64 5AR0 Kd = 720 nM GB8 C20 H21 N7 O4 c1cc2cc(cc....
65 5AQW - 5P7 C14 H17 N3 O3 c1ccc2c(c1....
66 5MKS Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
67 3ATU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
68 1S3X - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
69 5AQZ Kd = 3.3 uM SGV C12 H15 N5 O5 c1c(c2c(nc....
70 2E8A - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
71 3ATV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
72 5AQY - ADN C10 H13 N5 O4 c1nc(c2c(n....
73 4JN4 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
74 4JNE - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
75 7A4V - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
76 6EOE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
77 6EOF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
78 5OBY - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
79 5OBW - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
80 5OBV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
81 5OBU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
82 5FPN - KYD C6 H8 N2 O2 Cc1c(c(n[n....
83 3QFU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
84 6RZQ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
85 6S02 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3P1; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 3P1 1 1
2 3BK 0.568421 0.929577
3 GB8 0.564356 0.985075
4 TI8 0.464286 0.822785
5 3FD 0.46087 0.866667
6 3GO 0.45082 0.915493
7 3BH 0.44186 0.955224
8 3F5 0.44 0.863014
Similar Ligands (3D)
Ligand no: 1; Ligand: 3P1; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EXW; Ligand: 7DT; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 5exw.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 1SQK ADP 3.25
2 3MN7 ATP 8.16327
3 6I4M ADP 11.3757
4 5LJW ANP 14.121
Pocket No.: 2; Query (leader) PDB : 5EXW; Ligand: 7DT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5exw.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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