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 (13)
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 3AY9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
3 5AQX - KC7 C21 H23 N3 O4 c1ccc(cc1)....
4 5MKR Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
5 5AR0 Kd = 720 nM GB8 C20 H21 N7 O4 c1cc2cc(cc....
6 5AQW - 5P7 C14 H17 N3 O3 c1ccc2c(c1....
7 5MKS Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
8 3ATU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 1S3X - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
10 5AQZ Kd = 3.3 uM SGV C12 H15 N5 O5 c1c(c2c(nc....
11 2E8A - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
12 3ATV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
13 5AQY - ADN C10 H13 N5 O4 c1nc(c2c(n....
70% Homology Family (59)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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 1KAZ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
15 1QQN - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
16 1NGH - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
17 1ATR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
18 1NGC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
19 1NGF - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
20 1BA1 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
21 3HSC - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
22 1BA0 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
23 1QQO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
24 2QWL - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
25 1NGG - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
26 1ATS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
27 1NGJ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
28 1NGE - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
29 1KAY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
30 1BUP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
31 1QQM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
32 1KAX - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
33 1NGD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
34 2QWM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 2BUP - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
36 1NGA - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
37 4H5T - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
38 1NGI - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
39 1HPM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
40 1NGB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
41 5FPM - IWT C8 H6 N2 O S c1ccc(cc1)....
42 5FPE - 3TR C2 H4 N4 c1[nH]nc(n....
43 3I33 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
44 5FPD - PZA C5 H5 N3 O c1cnc(cn1)....
45 3FE1 - ADP MG n/a n/a
46 1HJO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
47 3AY9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
48 5AQX - KC7 C21 H23 N3 O4 c1ccc(cc1)....
49 5MKR Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
50 5AR0 Kd = 720 nM GB8 C20 H21 N7 O4 c1cc2cc(cc....
51 5AQW - 5P7 C14 H17 N3 O3 c1ccc2c(c1....
52 5MKS Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
53 3ATU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
54 1S3X - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
55 5AQZ Kd = 3.3 uM SGV C12 H15 N5 O5 c1c(c2c(nc....
56 2E8A - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
57 3ATV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
58 5AQY - ADN C10 H13 N5 O4 c1nc(c2c(n....
59 3QFU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50% Homology Family (64)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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 2V7Y - 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 1ATS - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
28 1NGJ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
29 1NGE - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
30 1KAY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
31 1BUP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
32 1QQM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
33 1KAX - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
34 1NGD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
35 2QWM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
36 2BUP - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
37 1NGA - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
38 4H5T - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
39 1NGI - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
40 1HPM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
41 1NGB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
42 5FPM - IWT C8 H6 N2 O S c1ccc(cc1)....
43 5FPE - 3TR C2 H4 N4 c1[nH]nc(n....
44 3I33 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
45 5FPD - PZA C5 H5 N3 O c1cnc(cn1)....
46 3FE1 - ADP MG n/a n/a
47 4GNI - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
48 4JN4 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
49 4JNE - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
50 1HJO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
51 3AY9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
52 5AQX - KC7 C21 H23 N3 O4 c1ccc(cc1)....
53 5MKR Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
54 5AR0 Kd = 720 nM GB8 C20 H21 N7 O4 c1cc2cc(cc....
55 5AQW - 5P7 C14 H17 N3 O3 c1ccc2c(c1....
56 5MKS Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
57 3ATU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
58 1S3X - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
59 5AQZ Kd = 3.3 uM SGV C12 H15 N5 O5 c1c(c2c(nc....
60 2E8A - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
61 3ATV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
62 5AQY - ADN C10 H13 N5 O4 c1nc(c2c(n....
63 5FPN - KYD C6 H8 N2 O2 Cc1c(c(n[n....
64 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: 94
This union binding pocket(no: 1) in the query (biounit: 5ar0.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TUU AMP 0.02093 0.40525 1.26904
2 4XFR CIT 0.007286 0.43576 1.52284
3 2A42 ATP 0.00000001086 0.65083 1.86667
4 2A3Z ATP 0.00000001417 0.64587 1.86667
5 2D1K ATP 0.00000001808 0.64136 1.86667
6 4H03 ATP 0.00000008887 0.5211 1.86667
7 4H03 LAR 0.00000009947 0.51213 1.86667
8 5LY3 ADP 0.000001703 0.56344 2.03046
9 1SQK ADP 0.00000002134 0.66428 2.12202
10 2V51 ATP 0.00000001958 0.63195 2.12202
11 2V52 ATP 0.00000002026 0.63133 2.12202
12 4B1X ATP 0.00000002826 0.62527 2.12766
13 4B1V ATP 0.00000006748 0.54064 2.12766
14 4B1V LAB 0.00000008576 0.52094 2.12766
15 4B1X LAB 0.002018 0.45644 2.12766
16 2BQP GLC 0.02041 0.40751 2.13675
17 4Z94 ATP 0.00000001508 0.66191 2.14724
18 2W41 ADP 0.003391 0.43551 2.28426
19 5HV7 RBL 0.002083 0.40859 2.28426
20 5HTX ADP 0.001574 0.4565 2.53807
21 5N9X THR 0.02156 0.41198 2.53807
22 4RW3 SHV 0.001494 0.47434 2.64901
23 4RW3 PLM 0.009756 0.43918 2.64901
24 2QV7 ADP 0.01268 0.40074 2.67062
25 1VBO MAN MAN MAN 0.001258 0.48183 2.68456
26 1VBO MAN 0.008811 0.42804 2.68456
27 2OCI TYC 0.01789 0.41557 2.75591
28 2YVK MRU 0.009665 0.40267 2.94118
29 5EOU ATP 0.0000007929 0.56457 2.95699
30 5TE1 7A2 0.01228 0.41697 3.29949
31 2FF6 ATP 0.000000009455 0.6534 3.33333
32 2FF3 ATP 0.000000009834 0.65267 3.33333
33 2E2P ADP 0.002968 0.43383 3.34448
34 1T44 ATP 0.00000001512 0.64467 3.40136
35 2YFB SIN 0.01721 0.42575 3.48837
36 4A2A ATP 0.0000117 0.52109 3.5533
37 4A2B AGS 0.000009938 0.51853 3.5533
38 4FBL SPD 0.02107 0.4051 3.55872
39 3WMX THR 0.01297 0.42448 3.63128
40 2IVN ANP 0.0001044 0.45193 3.63636
41 4USI ATP 0.004453 0.40734 3.8961
42 3CIP ATP 0.0000004986 0.43928 3.90625
43 4CBU ATP 0.0000001107 0.57132 3.93701
44 5U7W ADE 0.02371 0.41006 4.06091
45 5X20 AOT 0.03825 0.40013 4.80769
46 4YDU ADP 0.00007169 0.47791 4.82234
47 5CXX FER 0.01381 0.4144 5.09091
48 2GNM MAN 0.01493 0.41571 5.15873
49 1KXP ATP 0.00000001133 0.65003 5.32995
50 4BS0 6NT 0.02546 0.40093 5.83756
51 4BGB ADP 0.001599 0.45617 5.84615
52 4PKG ATP 0.00000001767 0.64178 5.91398
53 3WQT ANP 0.00000005653 0.61265 6.09137
54 3BF1 ADP 0.001795 0.42041 6.4257
55 2ZGY GDP 0.0000009085 0.57536 6.875
56 4A62 ANP 0.00001111 0.51118 6.875
57 3ZEU AGS 0.00006394 0.48464 6.92641
58 3ZEU ADP 0.0001206 0.48262 6.92641
59 3MN9 ATP 0.00000001692 0.64259 7.48663
60 3MN6 ATP 0.00000003795 0.6199 7.48663
61 1YAG ATP 0.00000004617 0.59725 7.73333
62 3HQP FDP 0.01517 0.40819 8.12183
63 3U4L ATP 0.00000003113 0.62351 8.57143
64 2PBD ATP 0.000000009175 0.65396 8.63309
65 2PAV ATP 0.00000007003 0.53231 8.63309
66 2D0O ADP 0.000002014 0.5817 8.8
67 3MN7 ATP 0.00000004505 0.6095 9.18367
68 2Q97 ATP 0.00000003795 0.61256 9.30233
69 4PKI ATP 0.00000001487 0.64498 9.87654
70 3U9Z ADP 0.00000001193 0.66644 10.3448
71 1YRO UDP 0.02398 0.40156 10.5691
72 4EHU ANP 0.000007083 0.51104 10.8696
73 3A75 GLU 0.02569 0.40606 10.9375
74 5XNA SHV 0.01822 0.42152 11.5942
75 4EFH ADP 0.000000007341 0.67586 12.1212
76 4PL8 ATP 0.00000001479 0.64508 12.3288
77 2G77 AF3 0.01712 0.41477 13.6364
78 4CBX ATP 0.00000001074 0.65102 14.0212
79 5C2N NAG 0.02777 0.40327 14.5833
80 4B1W ATP 0.00000002934 0.61715 15.625
81 4B1W LAB 0.02207 0.40015 15.625
82 3SJH ATP 0.00000002815 0.62534 16.6667
83 3SJH LAR 0.000000104 0.53509 16.6667
84 3KO0 TFP 0.02555 0.40592 20.7921
85 3QMN A3P 0.03246 0.40091 20.9302
86 5LJW ANP 0.00000001566 0.6704 21.0375
87 3MN5 ATP 0.00000001887 0.63263 21.0526
88 3MN5 LAB 0.01335 0.41964 21.0526
89 2YCH ATP 0.00000008082 0.59907 26.5252
90 2A40 ATP 0.00000001164 0.64953 28.125
91 4CZG ADP 0.00000002205 0.5217 31.8966
92 4CZG QH3 0.00000002454 0.51359 31.8966
93 4B1Y ATP 0.00000004487 0.60957 37.5
94 4B1Y LAB 0.002127 0.4553 37.5
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