Receptor
PDB id Resolution Class Description Source Keywords
3MWK 1.45 Å EC: 3.-.-.- Q28E MUTANT OF HERA N-TERMINAL RECA-LIKE DOMAIN, COMPLEX WIT AMP 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8OP B:209;
 Valid;
 none;
 submit data
363.221 C10 H14 N5 O8 P c1nc(...
SO4 A:208;
A:209;
B:208;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
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 312 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 261 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 23 families.
1 5GVR - LMR C4 H6 O5 C([C@@H](C....
2 3B7G - ANP C10 H17 N6 O12 P3 c1nc(c2c(n....
3 3MWK - 8OP C10 H14 N5 O8 P c1nc(c2c(n....
4 3NBF - 8OP C10 H14 N5 O8 P c1nc(c2c(n....
5 5ZBZ Kd = 12.5 uM SAU C20 H14 N O4 C[n+]1cc2c....
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 (2D)
Ligand no: 1; 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 FNU 0.5 0.8
13 6CN 0.5 0.828947
14 OMP 0.5 0.826667
15 6AU 0.5 0.826667
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 U 0.428571 0.849315
21 U5P 0.428571 0.849315
22 5FU 0.423529 0.794872
23 H2U 0.416667 0.826667
24 5HM 0.404494 0.810127
25 C 0.402299 0.853333
26 CAR 0.402299 0.853333
27 C5P 0.402299 0.853333
28 G8D 0.402062 0.8375
29 CNU 0.4 0.805195
Similar Ligands (3D)
Ligand no: 1; Ligand: 8OP; Similar ligands found: 98
No: Ligand Similarity coefficient
1 AMP 0.9715
2 IMP 0.9680
3 8BR 0.9659
4 5GP 0.9576
5 DA 0.9562
6 XMP 0.9543
7 FMP 0.9517
8 IRP 0.9493
9 IMU 0.9467
10 ABM 0.9447
11 N5O 0.9438
12 TKW 0.9425
13 6MA 0.9417
14 6MZ 0.9417
15 6CG 0.9414
16 Z8B 0.9364
17 BRU 0.9361
18 8OG 0.9337
19 G 0.9324
20 5BU 0.9317
21 NEC 0.9314
22 UFP 0.9314
23 SRA 0.9307
24 71V 0.9303
25 5CM 0.9277
26 O8M 0.9272
27 C2R 0.9244
28 45A 0.9239
29 D5M 0.9234
30 G7M 0.9230
31 MZP 0.9223
32 AMZ 0.9212
33 AS 0.9210
34 DGP 0.9208
35 DG 0.9208
36 PFU 0.9208
37 DI 0.9206
38 ZAS 0.9205
39 UMP 0.9197
40 A3N 0.9195
41 5IU 0.9192
42 7D5 0.9179
43 6OG 0.9152
44 MTA 0.9146
45 RVP 0.9144
46 NIA 0.9124
47 AOC 0.9118
48 16B 0.9111
49 N8M 0.9095
50 A8M 0.9094
51 TMP 0.9075
52 6RE 0.9072
53 CH 0.9052
54 FN5 0.9052
55 PRX 0.9051
56 PSU 0.9022
57 J7C 0.9018
58 T3S 0.9007
59 3F5 0.9002
60 93A 0.8992
61 NCN 0.8988
62 D4M 0.8985
63 2DT 0.8985
64 JLN 0.8983
65 BVP 0.8980
66 NMN 0.8974
67 DUS 0.8968
68 C8M 0.8952
69 DU 0.8950
70 FDM 0.8918
71 5HU 0.8904
72 QBT 0.8885
73 DCM 0.8873
74 CA0 0.8850
75 GJV 0.8811
76 NWQ 0.8801
77 DC 0.8786
78 GDP 0.8780
79 ADP 0.8777
80 U4S 0.8776
81 ADX 0.8766
82 MCF 0.8764
83 UMC 0.8754
84 A4D 0.8708
85 U3S 0.8705
86 ADN 0.8692
87 GMP 0.8681
88 A3P 0.8672
89 DDN 0.8652
90 MTE 0.8650
91 IDP 0.8648
92 HDU 0.8648
93 DOC 0.8647
94 DBM 0.8642
95 KG4 0.8624
96 A 0.8568
97 ATM 0.8543
98 FGN 0.8520
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3mwl.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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