Receptor
PDB id Resolution Class Description Source Keywords
6P2U 2 Å NON-ENZYME: OTHER STRUCTURE OF MORTALIN-NBD WITH N6-PROPARGYLADENOSINE-5'-DIPH HOMO SAPIENS INHIBITOR COMPLEX ATPASE CHAPERONE
Ref.: 2- AND N6-FUNCTIONALIZED ADENOSINE-5'-DIPHOSPHATE A FOR THE INHIBITION OF MORTALIN. FEBS LETT. V. 593 2030 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:502;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
NO7 A:501;
Valid;
none;
submit data
465.249 C13 H17 N5 O10 P2 C#CCN...
MG A:503;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6P2U 2 Å NON-ENZYME: OTHER STRUCTURE OF MORTALIN-NBD WITH N6-PROPARGYLADENOSINE-5'-DIPH HOMO SAPIENS INHIBITOR COMPLEX ATPASE CHAPERONE
Ref.: 2- AND N6-FUNCTIONALIZED ADENOSINE-5'-DIPHOSPHATE A FOR THE INHIBITION OF MORTALIN. FEBS LETT. V. 593 2030 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6P2U - NO7 C13 H17 N5 O10 P2 C#CCNc1c2c....
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: NO7; Similar ligands found: 168
No: Ligand ECFP6 Tc MDL keys Tc
1 NO7 1 1
2 ADP 0.62069 0.932432
3 6IA 0.608696 0.851852
4 6MZ 0.597701 0.893333
5 ITT 0.571429 0.905405
6 6K6 0.571429 0.945205
7 HEJ 0.565217 0.932432
8 ATP 0.565217 0.932432
9 5FA 0.55914 0.932432
10 AQP 0.55914 0.932432
11 A2D 0.550562 0.906667
12 AP5 0.549451 0.906667
13 B4P 0.549451 0.906667
14 6C6 0.547368 0.848101
15 2SA 0.546392 0.896104
16 ACQ 0.541667 0.907895
17 BA3 0.538462 0.906667
18 AN2 0.526882 0.92
19 AT4 0.526882 0.896104
20 ANP 0.525773 0.907895
21 6YZ 0.525253 0.907895
22 M33 0.521277 0.894737
23 ACP 0.515789 0.907895
24 AR6 0.510417 0.906667
25 APR 0.510417 0.906667
26 AD9 0.505155 0.907895
27 AGS 0.505155 0.884615
28 A 0.5 0.905405
29 50T 0.5 0.894737
30 AMP 0.5 0.905405
31 T99 0.494949 0.896104
32 TAT 0.494949 0.896104
33 APC 0.494845 0.896104
34 AMP MG 0.494505 0.866667
35 ADQ 0.490385 0.907895
36 HQG 0.490196 0.92
37 6AD 0.49 0.851852
38 ADX 0.489583 0.819277
39 CA0 0.489583 0.883117
40 JNT 0.485714 0.907895
41 A22 0.485437 0.92
42 ATF 0.485149 0.896104
43 KG4 0.484536 0.883117
44 IMO 0.483871 0.891892
45 25L 0.481481 0.92
46 PRX 0.479592 0.835443
47 7DD 0.479167 0.918919
48 5AL 0.475248 0.87013
49 ARU 0.471698 0.851852
50 QA7 0.471154 0.8375
51 HFD 0.47 0.884615
52 JSQ 0.47 0.884615
53 45A 0.468085 0.857143
54 ABM 0.468085 0.857143
55 ADP BEF 0.463918 0.88
56 ADP MG 0.463918 0.88
57 A3R 0.462264 0.897436
58 4AD 0.462264 0.860759
59 A1R 0.462264 0.897436
60 8LE 0.460784 0.8375
61 6MD 0.45977 0.8
62 AU1 0.459184 0.907895
63 PGS 0.459184 0.85
64 BIS 0.458716 0.873418
65 A12 0.458333 0.896104
66 AP2 0.458333 0.896104
67 00A 0.457944 0.82716
68 AHX 0.457944 0.8625
69 8LQ 0.457143 0.848101
70 9X8 0.453704 0.860759
71 OAD 0.453704 0.883117
72 25A 0.45283 0.906667
73 OOB 0.45283 0.87013
74 OZV 0.45283 0.906667
75 5SV 0.45283 0.795181
76 SRP 0.451923 0.871795
77 8LH 0.451923 0.871795
78 2A5 0.45 0.883117
79 G 6MZ C 0.45 0.842105
80 AMO 0.448598 0.871795
81 SRA 0.446809 0.858974
82 KMQ 0.446429 0.896104
83 YLA 0.446281 0.855422
84 ADP PO3 0.445545 0.88
85 PAP 0.445545 0.918919
86 ATP MG 0.445545 0.88
87 ATR 0.445545 0.905405
88 APC MG 0.445545 0.857143
89 3OD 0.445455 0.883117
90 NB8 0.445455 0.839506
91 DLL 0.444444 0.87013
92 MAP 0.443396 0.884615
93 XAH 0.442478 0.831325
94 ANP MG 0.442308 0.87013
95 BEF ADP 0.441176 0.857143
96 8QN 0.439252 0.87013
97 GDP 0.436893 0.860759
98 WAQ 0.436364 0.82716
99 PR8 0.436364 0.841463
100 LAD 0.436364 0.851852
101 B5V 0.436364 0.848101
102 7DT 0.435644 0.918919
103 PAJ 0.435185 0.851852
104 RGT 0.433628 0.896104
105 7D3 0.43299 0.87013
106 V2G 0.432692 0.886076
107 FYA 0.432432 0.846154
108 ME8 0.432432 0.788235
109 PTJ 0.432432 0.839506
110 TXA 0.432432 0.871795
111 1ZZ 0.432432 0.788235
112 ADV 0.431373 0.871795
113 RBY 0.431373 0.871795
114 IDP 0.431373 0.883117
115 N6P 0.431193 0.878378
116 AFH 0.431034 0.851852
117 G5P 0.431034 0.8625
118 TXD 0.428571 0.897436
119 VO4 ADP 0.428571 0.883117
120 NAI 0.428571 0.873418
121 ALF ADP 0.428571 0.814815
122 GTA 0.42735 0.831325
123 ADP BMA 0.427273 0.883117
124 3UK 0.427273 0.858974
125 AOC 0.427083 0.813333
126 TXE 0.425 0.897436
127 GAP 0.423077 0.883117
128 G3A 0.422414 0.8625
129 YLP 0.420168 0.811765
130 48N 0.420168 0.839506
131 SON 0.42 0.871795
132 K2R 0.419643 0.846154
133 A4P 0.418033 0.857143
134 UP5 0.416667 0.884615
135 6V0 0.416667 0.886076
136 DND 0.416667 0.871795
137 F2R 0.416 0.855422
138 DQV 0.415254 0.894737
139 71V 0.414141 0.85
140 OMR 0.413223 0.8
141 9ZD 0.412844 0.85
142 AVV 0.412844 0.839506
143 9ZA 0.412844 0.85
144 COD 0.412698 0.804598
145 9SN 0.412281 0.817073
146 L3W 0.409836 0.896104
147 YLB 0.409836 0.811765
148 AP0 0.409836 0.8625
149 YLC 0.409836 0.853659
150 B5Y 0.408696 0.8375
151 FA5 0.408696 0.848101
152 B5M 0.408696 0.8375
153 A3N 0.408163 0.826667
154 4UU 0.40678 0.860759
155 7MD 0.40678 0.853659
156 GA7 0.40678 0.871795
157 1RB 0.40625 0.849315
158 LMS 0.40625 0.776471
159 QBQ 0.40566 0.848101
160 NAX 0.404959 0.841463
161 DAL AMP 0.40367 0.846154
162 7D4 0.401961 0.87013
163 AV2 0.401869 0.857143
164 4UV 0.401709 0.860759
165 ADJ 0.4 0.843373
166 T5A 0.4 0.811765
167 LAQ 0.4 0.788235
168 139 0.4 0.864198
Similar Ligands (3D)
Ligand no: 1; Ligand: NO7; Similar ligands found: 1
No: Ligand Similarity coefficient
1 DAT 0.8814
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6P2U; Ligand: NO7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6p2u.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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