Receptor
PDB id Resolution Class Description Source Keywords
4YC0 1.5 Å EC: 2.4.2.31 CRYSTAL STRUCTURE OF ADP-RIBOSYLTRANSFERASE VIS IN COMPLEX W INHIBITOR VIBRIO SPLENDIDUS INHIBITOR TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR CO
Ref.: CHARACTERIZATION OF VIS TOXIN, A NOVEL ADP-RIBOSYLTRANSFERASE FROM VIBRIO SPLENDIDUS. BIOCHEMISTRY V. 54 5920 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5OF A:301;
Valid;
none;
Ki = 74 uM
204.182 C10 H8 N2 O3 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YC0 1.5 Å EC: 2.4.2.31 CRYSTAL STRUCTURE OF ADP-RIBOSYLTRANSFERASE VIS IN COMPLEX W INHIBITOR VIBRIO SPLENDIDUS INHIBITOR TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR CO
Ref.: CHARACTERIZATION OF VIS TOXIN, A NOVEL ADP-RIBOSYLTRANSFERASE FROM VIBRIO SPLENDIDUS. BIOCHEMISTRY V. 54 5920 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4XZJ Kd = 95 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 4YC0 Ki = 74 uM 5OF C10 H8 N2 O3 c1ccc2c(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4XZJ Kd = 95 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 4YC0 Ki = 74 uM 5OF C10 H8 N2 O3 c1ccc2c(c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4XZJ Kd = 95 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 4YC0 Ki = 74 uM 5OF C10 H8 N2 O3 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5OF; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 5OF 1 1
2 495 0.4 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YC0; Ligand: 5OF; Similar sites found: 38
This union binding pocket(no: 1) in the query (biounit: 4yc0.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2FKA BEF 0.02516 0.4077 None
2 1XK9 P34 0.000005031 0.51822 2.32558
3 4DSU BZI 0.0223 0.40545 2.6455
4 3Q9O NAD 0.000008439 0.52151 2.92887
5 4J3L AJ5 0.000001384 0.5152 2.92887
6 2BTM PGA 0.01981 0.40646 3.34728
7 2HK9 SKM 0.02613 0.40476 3.34728
8 4XSH NAI 0.000001561 0.53659 3.35196
9 4Z9D NAD 0.0001813 0.44936 4
10 4MSG 2C6 0.00001445 0.52746 4.1841
11 1OJZ NAD 0.00004156 0.50838 4.1841
12 3KJD 78P 0.00014 0.46596 4.34783
13 4PJT 2YQ 0.00006185 0.42467 5.02092
14 3IVV ASP GLU VAL THR SER THR THR SER SER SER 0.009144 0.42815 5.51724
15 5MX4 HPA 0.01596 0.41995 6.00858
16 3ESS 18N 0.00000001292 0.48524 6.08696
17 4BUY F37 0.00001468 0.51861 6.66667
18 3B82 NAD 0.00000801 0.50743 7.11297
19 4GV4 MEJ 0.000006877 0.49057 7.11297
20 1TOX NAD 0.00002948 0.4104 7.11297
21 4CNK FAD 0.01223 0.40486 7.11297
22 5LYH 7B8 0.00008017 0.49066 7.25389
23 1DTP APU 0.002996 0.40164 8.94737
24 5LX6 78P 0.000003123 0.44616 9.42408
25 2A5F NAD 0.00004584 0.51837 10.0418
26 4UI8 IY5 0.000003063 0.5523 10.4167
27 5KK4 44E 0.03425 0.40123 10.4167
28 2YPI PGA 0.01791 0.40464 10.5263
29 1EFY BZC 0.00008787 0.48862 10.8787
30 4F0E 0RU 0.000004751 0.44974 13.5
31 5H04 NAI 0.00001136 0.47863 15.0628
32 2A9K NAD 0.0000007476 0.55181 18.3857
33 1GZF NIR 0.00001269 0.5755 19.4313
34 1GZF ADP 0.000002865 0.56022 19.4313
35 1GZF NAD 0.000002231 0.55188 19.4313
36 4FK7 P34 0.00000008502 0.43321 33.1878
37 2WN6 NDP 0.00008393 0.50612 35.9833
38 4FXQ G9L 0.00000169 0.44918 37.2385
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