Receptor
PDB id Resolution Class Description Source Keywords
2GVJ 2.1 Å EC: 2.4.2.12 CRYSTAL STRUCTURE OF HUMAN NMPRTASE IN COMPLEX WITH FK866 HOMO SAPIENS NMPRTASE VISFATIN PBEF CANCER FK866 TRANSFERASE
Ref.: MOLECULAR BASIS FOR THE INHIBITION OF HUMAN NMPRTAS NOVEL TARGET FOR ANTICANCER AGENTS. NAT.STRUCT.MOL.BIOL. V. 13 582 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DGB A:502;
B:501;
Valid;
Valid;
none;
none;
Ki = 0.3 nM
391.506 C24 H29 N3 O2 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GVJ 2.1 Å EC: 2.4.2.12 CRYSTAL STRUCTURE OF HUMAN NMPRTASE IN COMPLEX WITH FK866 HOMO SAPIENS NMPRTASE VISFATIN PBEF CANCER FK866 TRANSFERASE
Ref.: MOLECULAR BASIS FOR THE INHIBITION OF HUMAN NMPRTAS NOVEL TARGET FOR ANTICANCER AGENTS. NAT.STRUCT.MOL.BIOL. V. 13 582 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2GVJ Ki = 0.3 nM DGB C24 H29 N3 O2 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2GVJ Ki = 0.3 nM DGB C24 H29 N3 O2 c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2GVJ Ki = 0.3 nM DGB C24 H29 N3 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DGB; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DGB 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GVJ; Ligand: DGB; Similar sites found: 39
This union binding pocket(no: 1) in the query (biounit: 2gvj.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WHZ 3NL 0.009413 0.4223 1.55844
2 3SXF BK5 0.008736 0.41186 1.65289
3 2PI8 NAG NAG NAG NAG NAG NAG 0.00185 0.44082 1.73913
4 4TWP AXI 0.03816 0.40382 1.84502
5 4HKP 16B 0.002936 0.40996 1.92308
6 3Q8G PEE 0.02331 0.40837 2.1875
7 2RCU BUJ 0.01247 0.42132 2.24033
8 1OPK P16 0.01334 0.40002 2.24033
9 5EW9 5VC 0.03172 0.42187 2.58303
10 3EKK GS2 0.01441 0.40426 2.60586
11 1DQX BMP 0.004598 0.41005 2.62172
12 1VJY 460 0.009082 0.40871 2.64026
13 2X32 OTP 0.02281 0.40427 2.7933
14 5JKG 6LF 0.01623 0.40294 2.89389
15 1WPY BTN 0.01072 0.40027 2.97872
16 5W4W 9WG 0.008047 0.40849 3.02115
17 2XMY CDK 0.02608 0.41131 4.36242
18 1X1Z BMP 0.02031 0.40824 4.36508
19 3KRR DQX 0.01001 0.43081 4.74576
20 5NCY 8TK 0.01195 0.40088 5.29532
21 1REQ DCA 0.002616 0.44537 5.70265
22 3G5D 1N1 0.02191 0.40966 5.94406
23 4GJ3 0XP 0.008538 0.40865 7.28477
24 1Y0G 8PP 0.01177 0.41423 7.8534
25 2XG5 EC2 0.01447 0.41397 8.09249
26 2XG5 EC5 0.01447 0.41397 8.09249
27 4FHD EEM 0.002635 0.43266 9.5723
28 4FHD 0TT 0.002635 0.43266 9.5723
29 5LXT GTP 0.03568 0.40864 9.79021
30 4A7W GTP 0.02527 0.40672 10.4167
31 3G08 FEE 0.01661 0.4154 11.1111
32 2TPS TPS 0.004065 0.41723 11.4537
33 2XIQ MLC 0.001726 0.43801 14.053
34 4XIZ LPP 0.01278 0.40327 14.2857
35 4O9S 2RY 0.001239 0.43969 17.2093
36 2GJ5 VD3 0.0121 0.40877 19.1358
37 5L2J 70E 0.007913 0.43833 19.3878
38 5L2J 6UL 0.007444 0.43833 19.3878
39 5U98 1KX 0.02805 0.40724 20.202
Pocket No.: 2; Query (leader) PDB : 2GVJ; Ligand: DGB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2gvj.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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