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 1579 families.
1 6P2U - NO7 C13 H17 N5 O10 P2 C#CCNc1c2c....
70% Homology Family (70)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 235 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 6P2U - NO7 C13 H17 N5 O10 P2 C#CCNc1c2c....
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 3FE1 - ADP MG n/a n/a
51 1HJO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
52 6G3S - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
53 6FHK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
54 3AY9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
55 5AQX - KC7 C21 H23 N3 O4 c1ccc(cc1)....
56 5MKR Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
57 5AR0 Kd = 720 nM GB8 C20 H21 N7 O4 c1cc2cc(cc....
58 5AQW - 5P7 C14 H17 N3 O3 c1ccc2c(c1....
59 5MKS Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
60 3ATU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
61 1S3X - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
62 5AQZ Kd = 3.3 uM SGV C12 H15 N5 O5 c1c(c2c(nc....
63 2E8A - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
64 3ATV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
65 5AQY - ADN C10 H13 N5 O4 c1nc(c2c(n....
66 6EOE - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
67 6EOF - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
68 3QFU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
69 6RZQ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
70 6S02 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50% Homology Family (81)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 193 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 6P2U - NO7 C13 H17 N5 O10 P2 C#CCNc1c2c....
16 2V7Y - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
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 6B1N - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
37 1KAX - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
38 1NGD - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
39 2QWM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
40 2BUP - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
41 1NGA - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
42 4H5T - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
43 1NGI - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
44 6B1M - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
45 1HPM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
46 1NGB - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
47 5FPM - IWT C8 H6 N2 O S c1ccc(cc1)....
48 5FPE - 3TR C2 H4 N4 c1[nH]nc(n....
49 3I33 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
50 5FPD - PZA C5 H5 N3 O c1cnc(cn1)....
51 6GFA - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
52 6ASY - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
53 3FE1 - ADP MG n/a n/a
54 4GNI - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
55 4JN4 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
56 4JNE - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
57 5OBY - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
58 5OBW - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
59 1HJO - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
60 6G3S - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
61 6FHK - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
62 3AY9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
63 5AQX - KC7 C21 H23 N3 O4 c1ccc(cc1)....
64 5MKR Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
65 5AR0 Kd = 720 nM GB8 C20 H21 N7 O4 c1cc2cc(cc....
66 5AQW - 5P7 C14 H17 N3 O3 c1ccc2c(c1....
67 5MKS Ki = 17 uM TI8 C22 H25 Cl N6 O5 C=CC(=O)OC....
68 3ATU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
69 1S3X - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
70 5AQZ Kd = 3.3 uM SGV C12 H15 N5 O5 c1c(c2c(nc....
71 2E8A - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
72 3ATV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
73 5AQY - ADN C10 H13 N5 O4 c1nc(c2c(n....
74 5OBV - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
75 5OBU - ANP C10 H17 N6 O12 P3 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 5FPN - KYD C6 H8 N2 O2 Cc1c(c(n[n....
79 3QFU - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
80 6RZQ - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
81 6S02 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NO7; Similar ligands found: 161
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 6K6 0.571429 0.945205
6 ITT 0.571429 0.905405
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 SAP 0.505155 0.884615
27 AGS 0.505155 0.884615
28 AD9 0.505155 0.907895
29 AMP 0.5 0.905405
30 50T 0.5 0.894737
31 A 0.5 0.905405
32 T99 0.494949 0.896104
33 TAT 0.494949 0.896104
34 APC 0.494845 0.896104
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 A22 0.485437 0.92
41 ATF 0.485149 0.896104
42 KG4 0.484536 0.883117
43 IMO 0.483871 0.891892
44 25L 0.481481 0.92
45 PRX 0.479592 0.835443
46 7DD 0.479167 0.918919
47 5AL 0.475248 0.87013
48 ARU 0.471698 0.851852
49 HFD 0.47 0.884615
50 JSQ 0.47 0.884615
51 45A 0.468085 0.857143
52 ABM 0.468085 0.857143
53 ADP MG 0.463918 0.88
54 4AD 0.462264 0.860759
55 A3R 0.462264 0.897436
56 A1R 0.462264 0.897436
57 8LE 0.460784 0.8375
58 6MD 0.45977 0.8
59 PGS 0.459184 0.85
60 AU1 0.459184 0.907895
61 BIS 0.458716 0.873418
62 AP2 0.458333 0.896104
63 A12 0.458333 0.896104
64 AHX 0.457944 0.8625
65 00A 0.457944 0.82716
66 8LQ 0.457143 0.848101
67 OAD 0.453704 0.883117
68 9X8 0.453704 0.860759
69 OOB 0.45283 0.87013
70 5SV 0.45283 0.795181
71 OZV 0.45283 0.906667
72 25A 0.45283 0.906667
73 8LH 0.451923 0.871795
74 SRP 0.451923 0.871795
75 2A5 0.45 0.883117
76 AMO 0.448598 0.871795
77 SRA 0.446809 0.858974
78 YLA 0.446281 0.855422
79 ATR 0.445545 0.905405
80 APC MG 0.445545 0.857143
81 PAP 0.445545 0.918919
82 ATP MG 0.445545 0.88
83 ADP PO3 0.445545 0.88
84 NB8 0.445455 0.839506
85 3OD 0.445455 0.883117
86 DLL 0.444444 0.87013
87 MAP 0.443396 0.884615
88 XAH 0.442478 0.831325
89 8QN 0.439252 0.87013
90 GDP 0.436893 0.860759
91 B5V 0.436364 0.848101
92 LAD 0.436364 0.851852
93 PR8 0.436364 0.841463
94 WAQ 0.436364 0.82716
95 7DT 0.435644 0.918919
96 PAJ 0.435185 0.851852
97 RGT 0.433628 0.896104
98 7D3 0.43299 0.87013
99 FYA 0.432432 0.846154
100 PTJ 0.432432 0.839506
101 TXA 0.432432 0.871795
102 1ZZ 0.432432 0.788235
103 ME8 0.432432 0.788235
104 RBY 0.431373 0.871795
105 IDP 0.431373 0.883117
106 ADV 0.431373 0.871795
107 N6P 0.431193 0.878378
108 AFH 0.431034 0.851852
109 G5P 0.431034 0.8625
110 ADP ALF 0.428571 0.814815
111 TXD 0.428571 0.897436
112 NAI 0.428571 0.873418
113 ALF ADP 0.428571 0.814815
114 GTA 0.42735 0.831325
115 ADP BMA 0.427273 0.883117
116 3UK 0.427273 0.858974
117 AOC 0.427083 0.813333
118 TXE 0.425 0.897436
119 ADP VO4 0.424528 0.87013
120 VO4 ADP 0.424528 0.87013
121 GAP 0.423077 0.883117
122 G3A 0.422414 0.8625
123 YLP 0.420168 0.811765
124 48N 0.420168 0.839506
125 SON 0.42 0.871795
126 A4P 0.418033 0.857143
127 NXX 0.416667 0.871795
128 DND 0.416667 0.871795
129 UP5 0.416667 0.884615
130 6V0 0.416667 0.886076
131 F2R 0.416 0.855422
132 DQV 0.415254 0.894737
133 71V 0.414141 0.85
134 OMR 0.413223 0.8
135 9ZA 0.412844 0.85
136 9ZD 0.412844 0.85
137 AVV 0.412844 0.839506
138 COD 0.412698 0.804598
139 9SN 0.412281 0.817073
140 YLC 0.409836 0.853659
141 AP0 0.409836 0.8625
142 YLB 0.409836 0.811765
143 FA5 0.408696 0.848101
144 YAP 0.408696 0.8375
145 B5Y 0.408696 0.8375
146 B5M 0.408696 0.8375
147 A3N 0.408163 0.826667
148 7MD 0.40678 0.853659
149 GA7 0.40678 0.871795
150 4UU 0.40678 0.860759
151 LMS 0.40625 0.776471
152 1RB 0.40625 0.849315
153 NAX 0.404959 0.841463
154 DAL AMP 0.40367 0.846154
155 7D4 0.401961 0.87013
156 AV2 0.401869 0.857143
157 4UV 0.401709 0.860759
158 ADJ 0.4 0.843373
159 T5A 0.4 0.811765
160 139 0.4 0.864198
161 LAQ 0.4 0.788235
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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