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: 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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