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Receptor
PDB id Resolution Class Description Source Keywords
5AR0 1.9 Å EC: 3.6.1.3 HSP72 WITH ADENOSINE-DERIVED INHIBITOR HOMO SAPIENS HEAT SHOCK PROTEIN HSP70 HSP72 ATPASE CHAPERONE ADENOSIINHIBITOR
Ref.: EXPLOITING PROTEIN CONFORMATIONAL CHANGE TO OPTIMIZ ADENOSINE-DERIVED INHIBITORS OF HSP70. J.MED.CHEM. V. 59 4625 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GB8 A:1384;
Valid;
none;
Kd = 720 nM
423.425 C20 H21 N7 O4 c1cc2...
GOL A:1386;
A:1387;
A:1385;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
CL A:1390;
Invalid;
none;
submit data
35.453 Cl [Cl-]
DMS A:1388;
A:1389;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AR0 1.9 Å EC: 3.6.1.3 HSP72 WITH ADENOSINE-DERIVED INHIBITOR HOMO SAPIENS HEAT SHOCK PROTEIN HSP70 HSP72 ATPASE CHAPERONE ADENOSIINHIBITOR
Ref.: EXPLOITING PROTEIN CONFORMATIONAL CHANGE TO OPTIMIZ ADENOSINE-DERIVED INHIBITORS OF HSP70. J.MED.CHEM. V. 59 4625 2016
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1HJO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 6G3S - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 6FHK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 3AY9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
5 5AQX - KC7 C21 H23 N3 O4 c1ccc(cc1)....
6 5MKR Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
7 5AR0 Kd = 720 nM GB8 C20 H21 N7 O4 c1cc2cc(cc....
8 5AQW - 5P7 C14 H17 N3 O3 c1ccc2c(c1....
9 5MKS Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
10 3ATU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
11 1S3X - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
12 5AQZ Kd = 3.3 uM SGV C12 H15 N5 O5 c1c(c2c(nc....
13 2E8A - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
14 3ATV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
15 5AQY - ADN C10 H13 N5 O4 c1nc(c2c(n....
70% Homology Family (67)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 5EY4 Kd = 0.75 mM DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
2 5EX5 - 7DD C11 H16 N4 O10 P2 c1cn(c2c1c....
3 5F1X Kd = 0.78 uM 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 = 0.052 mM ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
6 5EXW Kd = 0.15 uM 7DT C11 H17 N4 O13 P3 c1cn(c2c1c....
7 3LDO - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
8 5EVZ Kd = 0.27 uM 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 3GDQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
13 3JXU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 6G3R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
15 1KAZ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
16 1QQN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
17 1NGH - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
18 1ATR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
19 1NGC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
20 1NGF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
21 1BA1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
22 3HSC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
23 1BA0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 1QQO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
25 2QWL - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
26 1NGG - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
27 6B1I - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
28 1ATS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
29 1NGJ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
30 1NGE - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
31 1KAY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
32 1BUP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
33 1QQM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
34 6B1N - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 1KAX - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
36 1NGD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
37 2QWM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
38 2BUP - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
39 1NGA - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
40 4H5T - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
41 1NGI - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
42 6B1M - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
43 1HPM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
44 1NGB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
45 5FPM - IWT C8 H6 N2 O S c1ccc(cc1)....
46 5FPE - 3TR C2 H4 N4 c1[nH]nc(n....
47 3I33 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
48 5FPD - PZA C5 H5 N3 O c1cnc(cn1)....
49 3FE1 - ADP MG n/a n/a
50 1HJO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
51 6G3S - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
52 6FHK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
53 3AY9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
54 5AQX - KC7 C21 H23 N3 O4 c1ccc(cc1)....
55 5MKR Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
56 5AR0 Kd = 720 nM GB8 C20 H21 N7 O4 c1cc2cc(cc....
57 5AQW - 5P7 C14 H17 N3 O3 c1ccc2c(c1....
58 5MKS Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
59 3ATU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
60 1S3X - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
61 5AQZ Kd = 3.3 uM SGV C12 H15 N5 O5 c1c(c2c(nc....
62 2E8A - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
63 3ATV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
64 5AQY - ADN C10 H13 N5 O4 c1nc(c2c(n....
65 6EOE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
66 6EOF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
67 3QFU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50% Homology Family (77)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 173 families.
1 5EY4 Kd = 0.75 mM DTP C10 H16 N5 O12 P3 c1nc(c2c(n....
2 5EX5 - 7DD C11 H16 N4 O10 P2 c1cn(c2c1c....
3 5F1X Kd = 0.78 uM 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 = 0.052 mM ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
6 5EXW Kd = 0.15 uM 7DT C11 H17 N4 O13 P3 c1cn(c2c1c....
7 3LDO - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
8 5EVZ Kd = 0.27 uM 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 3GDQ - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
13 3JXU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
14 6G3R - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
15 2V7Y - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
16 1KAZ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
17 1QQN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
18 1NGH - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
19 1ATR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
20 1NGC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 1NGF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
22 1BA1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
23 3HSC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 1BA0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
25 1QQO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
26 2QWL - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
27 1NGG - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
28 6B1I - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
29 1ATS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
30 1NGJ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
31 1NGE - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
32 1KAY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
33 1BUP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
34 1QQM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 6B1N - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
36 1KAX - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
37 1NGD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
38 2QWM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
39 2BUP - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
40 1NGA - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
41 4H5T - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
42 1NGI - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
43 6B1M - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
44 1HPM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
45 1NGB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
46 5FPM - IWT C8 H6 N2 O S c1ccc(cc1)....
47 5FPE - 3TR C2 H4 N4 c1[nH]nc(n....
48 3I33 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
49 5FPD - PZA C5 H5 N3 O c1cnc(cn1)....
50 6ASY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
51 3FE1 - ADP MG n/a n/a
52 4GNI - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
53 4JN4 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
54 4JNE - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
55 5OBY - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
56 5OBW - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
57 1HJO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
58 6G3S - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
59 6FHK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
60 3AY9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
61 5AQX - KC7 C21 H23 N3 O4 c1ccc(cc1)....
62 5MKR Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
63 5AR0 Kd = 720 nM GB8 C20 H21 N7 O4 c1cc2cc(cc....
64 5AQW - 5P7 C14 H17 N3 O3 c1ccc2c(c1....
65 5MKS Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
66 3ATU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
67 1S3X - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
68 5AQZ Kd = 3.3 uM SGV C12 H15 N5 O5 c1c(c2c(nc....
69 2E8A - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
70 3ATV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
71 5AQY - ADN C10 H13 N5 O4 c1nc(c2c(n....
72 5OBV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
73 5OBU - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
74 6EOE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
75 6EOF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
76 5FPN - KYD C6 H8 N2 O2 Cc1c(c(n[n....
77 3QFU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GB8; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 GB8 1 1
2 3GO 0.740385 0.928571
3 3BK 0.645161 0.942857
4 3P1 0.564356 0.985075
5 3FD 0.495652 0.878378
6 TI8 0.473684 0.833333
7 3BH 0.422222 0.969697
8 3F5 0.409524 0.849315
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AR0; Ligand: GB8; Similar sites found with APoc: 154
This union binding pocket(no: 1) in the query (biounit: 5ar0.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2EB5 OXL 1.1236
2 1TUU AMP 1.26904
3 4XFR CIT 1.52284
4 4CP8 MLI 1.64271
5 2A42 ATP 1.86667
6 2A3Z ATP 1.86667
7 2FXU ATP 1.86667
8 2D1K ATP 1.86667
9 4H03 ATP 1.86667
10 4H03 LAR 1.86667
11 5LY3 ADP 2.03046
12 5OC1 FAD 2.03046
13 6F97 FAD 2.03046
14 1SQK ADP 2.12202
15 2V51 ATP 2.12202
16 4B1X ATP 2.12766
17 4B1V ATP 2.12766
18 4B1V LAB 2.12766
19 4B1X LAB 2.12766
20 2BQP GLC 2.13675
21 4Z94 ATP 2.14724
22 5YPU ATP 2.17391
23 2W41 ADP 2.28426
24 5OSW DIU 2.28426
25 5HV7 RBL 2.28426
26 5HY1 WDL 2.31362
27 3LM9 ADP 2.31788
28 5HTX ADP 2.53807
29 5N9X THR 2.53807
30 1COY AND 2.53807
31 1COY FAD 2.53807
32 4RW3 SHV 2.64901
33 4RW3 PLM 2.64901
34 2QV7 ADP 2.67062
35 1OFS SUC 2.6738
36 1VBO MAN MAN MAN 2.68456
37 1VBO MAN 2.68456
38 2OCI TYC 2.75591
39 1SAZ ACP 2.88714
40 3RG9 NDP 2.91667
41 2YVK MRU 2.94118
42 5ZBL AMP 2.95567
43 5EOU ATP 2.95699
44 5A1S FLC 3.04569
45 3VET TOY 3.29949
46 3VET ADP 3.29949
47 3VET CP 3.29949
48 4PL7 ATP 3.29949
49 5TE1 7A2 3.29949
50 2FF6 ATP 3.33333
51 2FF3 ATP 3.33333
52 2E2P ADP 3.34448
53 5NM7 GLY 3.38346
54 5ZI9 FLC 3.46154
55 6APL C5P 3.47594
56 2YFB SIN 3.48837
57 4A2A ATP 3.5533
58 4A2B AGS 3.5533
59 3IWK NAD 3.5533
60 4FBL SPD 3.55872
61 3WMX THR 3.63128
62 2IVN ANP 3.63636
63 1NAA 6FA 3.80711
64 1NAA ABL 3.80711
65 1KJ8 GAR 3.83632
66 4USI ATP 3.8961
67 3CIP ATP 3.90625
68 4CBU ATP 3.93701
69 1T0S BML 3.93939
70 4ZLU 4PW 4.06091
71 4ZLU ADP 4.06091
72 5U7W ADE 4.06091
73 6B3V ANP 4.21053
74 6B3V 7DQ 4.21053
75 1FDJ 13P 4.40771
76 3KIF GDL 4.71698
77 3NYC IAR 4.72441
78 3NYC FAD 4.72441
79 5X20 AOT 4.80769
80 4YDU ADP 4.82234
81 4YDD MD1 4.82234
82 4YDD MGD 4.82234
83 1ESW ACR 5.07614
84 2J0W ASP 5.07614
85 4YJ1 ADP 5.07614
86 5CXX FER 5.09091
87 4MO4 ACP 5.12129
88 2GNM MAN 5.15873
89 1KXP ATP 5.32995
90 2UYT ADP 5.32995
91 2UYT LRH 5.32995
92 5ZZA ATP 5.78512
93 5ZZA LAB 5.78512
94 4BS0 6NT 5.83756
95 4BGB ADP 5.84615
96 5JIC ADP 5.86081
97 5JIC N7E 5.86081
98 4PKG ATP 5.91398
99 3VGL ANP 5.919
100 3WQT ANP 6.09137
101 3BF1 ADP 6.4257
102 2ZGY GDP 6.875
103 4A62 ANP 6.875
104 4F8L AES 6.89655
105 5ZZB ATP 7.35294
106 5YEE ATP 7.35294
107 5YEE LAB 7.35294
108 5ZZB LAB 7.35294
109 3MN6 ATP 7.48663
110 3MN9 ATP 7.48663
111 1YAG ATP 7.73333
112 3HQP FDP 8.12183
113 1DR1 NAP 8.46561
114 1DR1 HBI 8.46561
115 3U4L ATP 8.57143
116 4BR5 ANP 8.62944
117 2PAV ATP 8.63309
118 2PBD ATP 8.63309
119 2D0O ADP 8.8
120 3TTC ADP 8.98021
121 3MN7 ATP 9.18367
122 2Q97 ATP 9.30233
123 4DHY GLC 9.64467
124 4PKI ATP 9.87654
125 3RV5 DXC 10.1124
126 3U9Z ADP 10.3448
127 4MOP 2H5 10.4061
128 1YRO UDP 10.5691
129 4EHU ANP 10.8696
130 3A75 GLU 10.9375
131 1TL2 NDG 11.0169
132 5XNA SHV 11.5942
133 4EFH ADP 12.1212
134 4PL8 ATP 12.3288
135 3I7S PYR 12.3288
136 1NXJ TLA 12.5683
137 2G77 AF3 13.6364
138 4CBX ATP 14.0212
139 5C2N NAG 14.5833
140 3AD8 PYC 15.1515
141 3AD8 FAD 15.1515
142 4B1W ATP 15.625
143 3SJH ATP 16.6667
144 3SJH LAR 16.6667
145 3GUZ PAF 18.1818
146 3KO0 TFP 20.7921
147 3QMN A3P 20.9302
148 5LJW ANP 21.0375
149 3MN5 ATP 21.0526
150 3MN5 LAB 21.0526
151 2YCH ATP 26.5252
152 2A40 ATP 28.125
153 4CZG ADP 31.8966
154 4CZG QH3 31.8966
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