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Receptor
PDB id Resolution Class Description Source Keywords
3NBF 1.9 Å EC: 3.-.-.- Q28E MUTANT OF HERA HELICASE N-TERMINAL DOMAIN BOUND TO 8-OX THERMUS THERMOPHILUS RNA HELICASE RIBOSOME BIOGENESIS ATP HYDROLYSIS BASE SPECTHERMOSTABILITY HYDROLASE
Ref.: CHANGING NUCLEOTIDE SPECIFICITY OF THE DEAD-BOX HEL HERA ABROGATES COMMUNICATION BETWEEN THE Q-MOTIF AN P-LOOP. BIOL.CHEM. V. 392 357 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8OD A:500;
A:600;
B:500;
B:600;
C:600;
D:600;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
443.201 C10 H15 N5 O11 P2 c1nc(...
8OP C:500;
C:501;
D:500;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
363.221 C10 H14 N5 O8 P c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3MWL 1.6 Å EC: 3.-.-.- Q28E MUTANT OF HERA N-TERMINAL RECA-LIKE DOMAIN IN COMPLEX W OXOADENOSINE THERMUS THERMOPHILUS RNA HELICASE RIBOSOME BIOGENESIS THERMOPHILIC HYDROLASE
Ref.: CHANGING NUCLEOTIDE SPECIFICITY OF THE DEAD-BOX HEL HERA ABROGATES COMMUNICATION BETWEEN THE Q-MOTIF AN P-LOOP. BIOL.CHEM. V. 392 357 2011
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 3MWL Kd = 579 uM 8OX C10 H13 N5 O5 c1nc(c2c(n....
2 2GXS - AMP C10 H14 N5 O7 P c1nc(c2c(n....
3 2GXQ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
4 3MWK - 8OP C10 H14 N5 O8 P c1nc(c2c(n....
5 3NBF - 8OP C10 H14 N5 O8 P c1nc(c2c(n....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 3MWL Kd = 579 uM 8OX C10 H13 N5 O5 c1nc(c2c(n....
2 2GXS - AMP C10 H14 N5 O7 P c1nc(c2c(n....
3 2GXQ - AMP C10 H14 N5 O7 P c1nc(c2c(n....
4 3MWK - 8OP C10 H14 N5 O8 P c1nc(c2c(n....
5 3NBF - 8OP C10 H14 N5 O8 P c1nc(c2c(n....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 4KBF - AMP C10 H14 N5 O7 P c1nc(c2c(n....
2 5GVR - LMR C4 H6 O5 C([C@@H](C....
3 3B7G - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
4 3MWK - 8OP C10 H14 N5 O8 P c1nc(c2c(n....
5 3NBF - 8OP C10 H14 N5 O8 P c1nc(c2c(n....
6 3DKP - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
7 3IUY - AMP C10 H14 N5 O7 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8OD; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 8OD 1 1
2 H6Y 0.907895 1
3 8OP 0.826667 0.986111
4 8OX 0.702703 0.863014
5 8DD 0.629214 0.934211
6 G8D 0.516129 0.85
7 8GT 0.474227 0.85
8 UDP 0.47191 0.851351
9 CDP 0.445652 0.855263
10 NUP 0.443182 0.855263
11 7DD 0.427083 0.931507
12 UTP 0.425532 0.851351
13 OMP 0.423913 0.815789
14 6AU 0.423913 0.815789
15 JW5 0.422222 0.805195
16 5GW 0.42 0.831169
17 BMP 0.41573 0.828947
18 S5P 0.41573 0.7875
19 BMQ 0.413793 0.837838
20 M7G 0.411765 0.77907
21 U6M 0.411111 0.815789
22 6CN 0.408602 0.818182
23 FNU 0.406593 0.8125
24 CTP 0.402062 0.855263
25 HF4 0.402062 0.855263
26 ADP 0.402062 0.945205
27 GDP 0.401961 0.946667
28 2A5 0.4 0.87013
Ligand no: 2; Ligand: 8OP; Similar ligands found: 29
No: Ligand ECFP6 Tc MDL keys Tc
1 8OP 1 1
2 8OD 0.826667 0.986111
3 H6Y 0.794872 0.986111
4 8OX 0.728571 0.849315
5 NUP 0.544304 0.842105
6 JW5 0.518519 0.815789
7 BMQ 0.512821 0.849315
8 BMP 0.5125 0.815789
9 S5P 0.5125 0.775
10 U6M 0.506173 0.826667
11 8DD 0.505376 0.921053
12 OMP 0.5 0.826667
13 6CN 0.5 0.828947
14 6AU 0.5 0.826667
15 FNU 0.5 0.8
16 O7M 0.477273 0.805195
17 8GM 0.477273 0.848101
18 O7E 0.466667 0.805195
19 UP6 0.445783 0.826667
20 U5P 0.428571 0.849315
21 U 0.428571 0.849315
22 5FU 0.423529 0.794872
23 H2U 0.416667 0.826667
24 5HM 0.404494 0.810127
25 C5P 0.402299 0.853333
26 C 0.402299 0.853333
27 CAR 0.402299 0.853333
28 G8D 0.402062 0.8375
29 CNU 0.4 0.805195
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3MWL; Ligand: 8OX; Similar sites found with APoc: 142
This union binding pocket(no: 1) in the query (biounit: 3mwl.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2KIN ADP 1.93237
2 5O74 GDP 2.03046
3 3E5H GNP 2.24719
4 4O4K 2PK 2.41546
5 4LPS GDP 2.41546
6 2BJK NAD 2.89855
7 5L13 6ZE 2.89855
8 2HF9 GSP 2.89855
9 3MJH GTP 2.97619
10 4WOP CTP 3.11111
11 4U5X GNP 3.37079
12 6A20 ADP 3.38164
13 1FEC FAD 3.38164
14 4H1V GNP 3.38164
15 1NRJ GTP 3.38164
16 3E70 GDP 3.38164
17 2DPY ADP 3.86473
18 4U00 ADP 3.86473
19 1BG2 ADP 3.86473
20 3H4S ADP 3.86473
21 3LU1 NAD 3.86473
22 3RHJ NAP 3.86473
23 1GAR U89 3.86473
24 5BN3 ADP 3.86473
25 4FRZ ADP 3.86473
26 1XKV ATP 3.86473
27 4XGU ADP 3.86473
28 4IHQ ADP 3.86473
29 1B0U ATP 3.86473
30 3TKY SAH 3.86473
31 5MZN ADP 4.34783
32 1G6H ADP 4.34783
33 1VHT BA3 4.34783
34 2ZPA ADP 4.34783
35 1WDT GTP 4.34783
36 1Z08 GNP 4.70588
37 2XT3 ADP 4.83092
38 1GOJ ADP 4.83092
39 5KF6 NAD 4.83092
40 5N5S NAP 4.83092
41 2YOH WMJ 4.83092
42 3GJ4 GDP 4.83092
43 6FAA ADP 4.83092
44 4FXQ G9L 4.83092
45 5TSH ADP 4.83092
46 3GJ5 GDP 4.83092
47 3UIE ANP 5
48 1ORR NAD 5.31401
49 3LRE ADP 5.31401
50 2RCU BUJ 5.31401
51 6BWL NAD 5.31401
52 2PZM UDP 5.31401
53 2PZM NAD 5.31401
54 4PJ3 ANP 5.31401
55 2FSH ANP 5.31401
56 2WOX NDP 5.31401
57 4NBU NAI 5.31401
58 2EFE GNH 5.31401
59 6BC0 GSP 5.33333
60 2EW1 GNP 5.47264
61 2AWN ADP 5.7971
62 1O9J NAD 5.7971
63 2PZE ATP 5.7971
64 1RJ9 GCP 5.7971
65 1H74 ADP 5.7971
66 1TQ4 GDP 6.28019
67 2OG2 MLI 6.28019
68 1DAK ADP 6.28019
69 1DAK DPU 6.28019
70 5T96 79J 6.28019
71 5EP2 AZU 6.28019
72 2BWN SIN 6.28019
73 1W0J ADP BEF 6.28019
74 1F9V ADP 6.76329
75 4YS0 ADP 7.72947
76 2CBZ ATP 7.72947
77 4PC3 GDP 8.21256
78 1OYY AGS 8.69565
79 3ZIA ADP 8.69565
80 3B9Q MLI 8.69565
81 3COB ADP 8.69565
82 4ZNL BEF ADP 8.69565
83 4NCN GTP 8.69565
84 4IOK ADP 8.69565
85 4TMZ GSP 8.69565
86 1SVM ATP 9.17874
87 1T5C ADP 9.66184
88 2NCD ADP 9.66184
89 1KSH GDP 9.67742
90 1JJ7 ADP 10.1449
91 5L2M 6ZY 10.1449
92 2VVG ADP 10.1449
93 5LB3 ADP 10.1449
94 4OHY ANP 10.1449
95 2BME GNP 10.2151
96 1Z0J GTP 10.5882
97 2IS6 ADP 10.628
98 5UWH GNP 10.628
99 4HAT GNP 10.628
100 5UWW GNP 10.628
101 5UWS GNP 10.628
102 3WYF GTP 10.628
103 5UWO GNP 10.628
104 6CIT GNP 10.628
105 5UWT GNP 10.628
106 5UWI GNP 10.628
107 5DI9 GNP 10.628
108 5IRN ADP 10.628
109 3WYG GTP 10.628
110 5DIF GNP 10.628
111 5UWU GNP 10.628
112 5DHF GNP 10.628
113 1Z0K GTP 11.0465
114 2Z49 AMG 11.1111
115 3KTA AP5 11.5385
116 4ITR GDP 11.5942
117 3HAZ NAD 11.5942
118 5L3R GCP 12.5604
119 1XX6 ADP 12.5654
120 4PZ2 NAD 13.5266
121 1YRB GDP 13.5266
122 5IUW IAC 15.4589
123 5IUW NAD 15.4589
124 1Z45 NAD 15.4589
125 3M1I GTP 16.2304
126 4ZOH MCN 16.9082
127 2OBM ADP 17.3913
128 2XAU ADP 18.8406
129 5L3V GDP 19.398
130 5L3S GNP 19.4631
131 2GK6 ADP 20.7729
132 2V7Q ADP 21.2329
133 3P4X ADP 21.256
134 5UWR GNP 22.2222
135 1Z06 GNP 23.2804
136 3TBK ANP 26.087
137 5UWQ GNP 27.2727
138 1JJV ATP 30.5825
139 2Y65 ADP 35
140 5UWP GNP 36.8421
141 5UPK GNP 37.5
142 2ZJ5 ADP 37.6812
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