Receptor
PDB id Resolution Class Description Source Keywords
2E5C 2.2 Å EC: 2.4.2.12 CRYSTAL STRUCTURE OF HUMAN NMPRTASE COMPLEXED WITH 5'-PHOSPH 1'-PYROPHOSPHATE HOMO SAPIENS NMPRTASE PBEF VISFATIN PRTASE TRANSFERASE
Ref.: STRUCTURE AND REACTION MECHANISM OF HUMAN NICOTINAM PHOSPHORIBOSYLTRANSFERASE J.BIOCHEM. V. 147 95 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PRP A:902;
B:901;
 Valid;
Valid;
 none;
none;
 submit data
390.07 C5 H13 O14 P3 C([C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4O12 2.5 Å EC: 2.4.2.12 STRUCTURAL AND BIOCHEMICAL ANALYSES OF THE CATALYSIS AND POT IMPACT OF INHIBITOR PHOSPHORIBOSYLATION BY HUMAN NICOTINAMIP HOSPHORIBOSYLTRANSFERASE HOMO SAPIENS TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURAL AND BIOCHEMICAL ANALYSES OF THE CATALYSI POTENCY IMPACT OF INHIBITOR PHOSPHORIBOSYLATION BY NICOTINAMIDE PHOSPHORIBOSYLTRANSFERASE. CHEMBIOCHEM V. 15 1121 2014
Members (48)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4O0Z ic50 = 0.057 uM 2RM C22 H16 F2 N2 O3 S c1cc2ccc(c....
2 5KIT ic50 = 0.013 uM 6TA C21 H30 N4 O3 CC(C)(C)OC....
3 3DKJ - UNU C7 H7 N O c1ccc(cc1)....
4 4L4L - 1XC C26 H25 F2 N3 O10 P S c1cc(ccc1C....
5 2GVG - NMN C11 H16 N2 O8 P c1cc(c[n+]....
6 4LVB - 20N C12 H14 N2 O2 CC(=O)Nc1c....
7 4N9D ic50 = 0.019 uM 2HJ C23 H25 N3 O3 S CC(C)(C)c1....
8 4M6P ic50 = 0.054 uM 20R C20 H16 N4 O3 S c1ccc(cc1)....
9 4LVG - 20O C21 H18 N2 O3 S c1ccc(cc1)....
10 4O10 ic50 = 0.078 uM 2QF C22 H16 F2 N2 O3 S c1cc2cc(cc....
11 4O28 ic50 = 0.029 uM 1QS C21 H15 F2 N3 O3 S c1cc(ccc1C....
12 4LV9 - 20J C8 H7 Cl N2 O2 S CC1=Nc2ccc....
13 3DKL - PRP C5 H13 O14 P3 C([C@@H]1[....
14 4LVD - 1EB C10 H10 N2 O3 c1cc(ccc1N....
15 2H3D - NMN C11 H16 N2 O8 P c1cc(c[n+]....
16 4O1B ic50 = 0.385 uM DGB C24 H29 N3 O2 c1ccc(cc1)....
17 5NSD - 96Q C35 H29 F3 N4 O3 c1cc(ccc1c....
18 4O13 ic50 = 0.015 uM 2P1 C21 H15 F3 N4 O3 S c1cc(cc(c1....
19 4JR5 ic50 = 0.007 uM 1LS C18 H22 N4 O2 S2 c1cc(cnc1)....
20 3DGR - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
21 2E5C - PRP C5 H13 O14 P3 C([C@@H]1[....
22 4LTS ic50 = 4.4 nM LTS C21 H16 F3 N5 O3 S c1cc(cc(c1....
23 5U2N - 7TA C23 H26 N4 O2 CC(C)C(=O)....
24 4JNM ic50 = 3 nM 1LJ C19 H18 N4 O3 S c1ccc(cc1)....
25 4N9C Kd = 126 uM 2ZM C7 H5 N3 O2 c1cc2c(cc1....
26 4KFO - 1QS C21 H15 F2 N3 O3 S c1cc(ccc1C....
27 4L4M ic50 = 0.01 uM 1XD C21 H15 F2 N3 O3 S c1cc(ccc1C....
28 3DHD - NMN C11 H16 N2 O8 P c1cc(c[n+]....
29 4O12 ic50 = 0.002 uM 2QG C19 H22 Cl N5 O c1cc(ccc1O....
30 4M6Q ic50 = 0.0061 uM 20T C26 H24 F3 N4 O10 P S c1cc(cc(c1....
31 4KFN - 1QR C20 H22 N4 O3 S c1cc(ccc1C....
32 2E5D - NCA C6 H6 N2 O c1cc(cnc1)....
33 4WQ6 ic50 = 0.026 uM 3TQ C24 H29 N3 O3 S CC(C)CN1CC....
34 4O15 ic50 = 0.095 uM 2P1 C21 H15 F3 N4 O3 S c1cc(cc(c1....
35 4O1D ic50 = 0.024 uM DGB C24 H29 N3 O2 c1ccc(cc1)....
36 5UPF Ki = 2.5 nM 8HV C24 H26 F N3 O3 CC(C)(C(=O....
37 4LVF - 20P C15 H14 N2 O c1ccc(cc1)....
38 4LWW ic50 = 29 nM LWW C21 H17 N3 O3 S c1ccc(cc1)....
39 5UPE Ki = 9 nM 8HY C25 H23 N3 O2 c1ccc(cc1)....
40 3DHF - NMN C11 H16 N2 O8 P c1cc(c[n+]....
41 4LVA - 20M C22 H28 N6 O4 S2 c1cc(ccc1C....
42 4O16 - 1XC C26 H25 F2 N3 O10 P S c1cc(ccc1C....
43 6PEB ic50 = 2.7 nM OE4 C24 H20 N4 O3 c1ccc2c(c1....
44 5WI0 ic50 = 360 uM AQ1 C13 H14 F N3 O CCCC1=CC(=....
45 4N9E ic50 = 0.015 uM 2HL C26 H25 N5 O2 c1ccc(cc1)....
46 5U2M - 7T7 C21 H23 N3 O3 c1ccc2c(c1....
47 5WI1 ic50 = 10 uM AOY C12 H13 N O2 c1ccc(cc1)....
48 4KFP ic50 = 0.01 uM 1R7 C25 H30 N4 O4 S c1cc(ccc1C....
70% Homology Family (48)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4O0Z ic50 = 0.057 uM 2RM C22 H16 F2 N2 O3 S c1cc2ccc(c....
2 5KIT ic50 = 0.013 uM 6TA C21 H30 N4 O3 CC(C)(C)OC....
3 3DKJ - UNU C7 H7 N O c1ccc(cc1)....
4 4L4L - 1XC C26 H25 F2 N3 O10 P S c1cc(ccc1C....
5 2GVG - NMN C11 H16 N2 O8 P c1cc(c[n+]....
6 4LVB - 20N C12 H14 N2 O2 CC(=O)Nc1c....
7 4N9D ic50 = 0.019 uM 2HJ C23 H25 N3 O3 S CC(C)(C)c1....
8 4M6P ic50 = 0.054 uM 20R C20 H16 N4 O3 S c1ccc(cc1)....
9 4LVG - 20O C21 H18 N2 O3 S c1ccc(cc1)....
10 4O10 ic50 = 0.078 uM 2QF C22 H16 F2 N2 O3 S c1cc2cc(cc....
11 4O28 ic50 = 0.029 uM 1QS C21 H15 F2 N3 O3 S c1cc(ccc1C....
12 4LV9 - 20J C8 H7 Cl N2 O2 S CC1=Nc2ccc....
13 3DKL - PRP C5 H13 O14 P3 C([C@@H]1[....
14 4LVD - 1EB C10 H10 N2 O3 c1cc(ccc1N....
15 2H3D - NMN C11 H16 N2 O8 P c1cc(c[n+]....
16 4O1B ic50 = 0.385 uM DGB C24 H29 N3 O2 c1ccc(cc1)....
17 5NSD - 96Q C35 H29 F3 N4 O3 c1cc(ccc1c....
18 4O13 ic50 = 0.015 uM 2P1 C21 H15 F3 N4 O3 S c1cc(cc(c1....
19 4JR5 ic50 = 0.007 uM 1LS C18 H22 N4 O2 S2 c1cc(cnc1)....
20 3DGR - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
21 2E5C - PRP C5 H13 O14 P3 C([C@@H]1[....
22 4LTS ic50 = 4.4 nM LTS C21 H16 F3 N5 O3 S c1cc(cc(c1....
23 5U2N - 7TA C23 H26 N4 O2 CC(C)C(=O)....
24 4JNM ic50 = 3 nM 1LJ C19 H18 N4 O3 S c1ccc(cc1)....
25 4N9C Kd = 126 uM 2ZM C7 H5 N3 O2 c1cc2c(cc1....
26 4KFO - 1QS C21 H15 F2 N3 O3 S c1cc(ccc1C....
27 4L4M ic50 = 0.01 uM 1XD C21 H15 F2 N3 O3 S c1cc(ccc1C....
28 3DHD - NMN C11 H16 N2 O8 P c1cc(c[n+]....
29 4O12 ic50 = 0.002 uM 2QG C19 H22 Cl N5 O c1cc(ccc1O....
30 4M6Q ic50 = 0.0061 uM 20T C26 H24 F3 N4 O10 P S c1cc(cc(c1....
31 4KFN - 1QR C20 H22 N4 O3 S c1cc(ccc1C....
32 2E5D - NCA C6 H6 N2 O c1cc(cnc1)....
33 4WQ6 ic50 = 0.026 uM 3TQ C24 H29 N3 O3 S CC(C)CN1CC....
34 4O15 ic50 = 0.095 uM 2P1 C21 H15 F3 N4 O3 S c1cc(cc(c1....
35 4O1D ic50 = 0.024 uM DGB C24 H29 N3 O2 c1ccc(cc1)....
36 5UPF Ki = 2.5 nM 8HV C24 H26 F N3 O3 CC(C)(C(=O....
37 4LVF - 20P C15 H14 N2 O c1ccc(cc1)....
38 4LWW ic50 = 29 nM LWW C21 H17 N3 O3 S c1ccc(cc1)....
39 5UPE Ki = 9 nM 8HY C25 H23 N3 O2 c1ccc(cc1)....
40 3DHF - NMN C11 H16 N2 O8 P c1cc(c[n+]....
41 4LVA - 20M C22 H28 N6 O4 S2 c1cc(ccc1C....
42 4O16 - 1XC C26 H25 F2 N3 O10 P S c1cc(ccc1C....
43 6PEB ic50 = 2.7 nM OE4 C24 H20 N4 O3 c1ccc2c(c1....
44 5WI0 ic50 = 360 uM AQ1 C13 H14 F N3 O CCCC1=CC(=....
45 4N9E ic50 = 0.015 uM 2HL C26 H25 N5 O2 c1ccc(cc1)....
46 5U2M - 7T7 C21 H23 N3 O3 c1ccc2c(c1....
47 5WI1 ic50 = 10 uM AOY C12 H13 N O2 c1ccc(cc1)....
48 4KFP ic50 = 0.01 uM 1R7 C25 H30 N4 O4 S c1cc(ccc1C....
50% Homology Family (48)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4O0Z ic50 = 0.057 uM 2RM C22 H16 F2 N2 O3 S c1cc2ccc(c....
2 5KIT ic50 = 0.013 uM 6TA C21 H30 N4 O3 CC(C)(C)OC....
3 3DKJ - UNU C7 H7 N O c1ccc(cc1)....
4 4L4L - 1XC C26 H25 F2 N3 O10 P S c1cc(ccc1C....
5 2GVG - NMN C11 H16 N2 O8 P c1cc(c[n+]....
6 4LVB - 20N C12 H14 N2 O2 CC(=O)Nc1c....
7 4N9D ic50 = 0.019 uM 2HJ C23 H25 N3 O3 S CC(C)(C)c1....
8 4M6P ic50 = 0.054 uM 20R C20 H16 N4 O3 S c1ccc(cc1)....
9 4LVG - 20O C21 H18 N2 O3 S c1ccc(cc1)....
10 4O10 ic50 = 0.078 uM 2QF C22 H16 F2 N2 O3 S c1cc2cc(cc....
11 4O28 ic50 = 0.029 uM 1QS C21 H15 F2 N3 O3 S c1cc(ccc1C....
12 4LV9 - 20J C8 H7 Cl N2 O2 S CC1=Nc2ccc....
13 3DKL - PRP C5 H13 O14 P3 C([C@@H]1[....
14 4LVD - 1EB C10 H10 N2 O3 c1cc(ccc1N....
15 2H3D - NMN C11 H16 N2 O8 P c1cc(c[n+]....
16 4O1B ic50 = 0.385 uM DGB C24 H29 N3 O2 c1ccc(cc1)....
17 5NSD - 96Q C35 H29 F3 N4 O3 c1cc(ccc1c....
18 4O13 ic50 = 0.015 uM 2P1 C21 H15 F3 N4 O3 S c1cc(cc(c1....
19 4JR5 ic50 = 0.007 uM 1LS C18 H22 N4 O2 S2 c1cc(cnc1)....
20 3DGR - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
21 2E5C - PRP C5 H13 O14 P3 C([C@@H]1[....
22 4LTS ic50 = 4.4 nM LTS C21 H16 F3 N5 O3 S c1cc(cc(c1....
23 5U2N - 7TA C23 H26 N4 O2 CC(C)C(=O)....
24 4JNM ic50 = 3 nM 1LJ C19 H18 N4 O3 S c1ccc(cc1)....
25 4N9C Kd = 126 uM 2ZM C7 H5 N3 O2 c1cc2c(cc1....
26 4KFO - 1QS C21 H15 F2 N3 O3 S c1cc(ccc1C....
27 4L4M ic50 = 0.01 uM 1XD C21 H15 F2 N3 O3 S c1cc(ccc1C....
28 3DHD - NMN C11 H16 N2 O8 P c1cc(c[n+]....
29 4O12 ic50 = 0.002 uM 2QG C19 H22 Cl N5 O c1cc(ccc1O....
30 4M6Q ic50 = 0.0061 uM 20T C26 H24 F3 N4 O10 P S c1cc(cc(c1....
31 4KFN - 1QR C20 H22 N4 O3 S c1cc(ccc1C....
32 2E5D - NCA C6 H6 N2 O c1cc(cnc1)....
33 4WQ6 ic50 = 0.026 uM 3TQ C24 H29 N3 O3 S CC(C)CN1CC....
34 4O15 ic50 = 0.095 uM 2P1 C21 H15 F3 N4 O3 S c1cc(cc(c1....
35 4O1D ic50 = 0.024 uM DGB C24 H29 N3 O2 c1ccc(cc1)....
36 5UPF Ki = 2.5 nM 8HV C24 H26 F N3 O3 CC(C)(C(=O....
37 4LVF - 20P C15 H14 N2 O c1ccc(cc1)....
38 4LWW ic50 = 29 nM LWW C21 H17 N3 O3 S c1ccc(cc1)....
39 5UPE Ki = 9 nM 8HY C25 H23 N3 O2 c1ccc(cc1)....
40 3DHF - NMN C11 H16 N2 O8 P c1cc(c[n+]....
41 4LVA - 20M C22 H28 N6 O4 S2 c1cc(ccc1C....
42 4O16 - 1XC C26 H25 F2 N3 O10 P S c1cc(ccc1C....
43 6PEB ic50 = 2.7 nM OE4 C24 H20 N4 O3 c1ccc2c(c1....
44 5WI0 ic50 = 360 uM AQ1 C13 H14 F N3 O CCCC1=CC(=....
45 4N9E ic50 = 0.015 uM 2HL C26 H25 N5 O2 c1ccc(cc1)....
46 5U2M - 7T7 C21 H23 N3 O3 c1ccc2c(c1....
47 5WI1 ic50 = 10 uM AOY C12 H13 N O2 c1ccc(cc1)....
48 4KFP ic50 = 0.01 uM 1R7 C25 H30 N4 O4 S c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PRP; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 PRP 1 1
2 RI2 0.695652 0.975
3 PPC 0.615385 0.930233
4 G16 0.588235 0.883721
5 A6P 0.5 0.880952
6 M6D 0.5 0.880952
7 BG6 0.5 0.880952
8 BGP 0.5 0.880952
9 HSX 0.5 0.975
10 M6P 0.5 0.880952
11 G6P 0.5 0.880952
12 AHG 0.5 0.904762
13 RP5 0.5 0.975
14 ABF 0.5 0.975
15 GRF 0.45098 0.745098
16 FDQ 0.425926 0.883721
17 RF5 0.415094 0.863636
18 50A 0.415094 0.863636
19 R1P 0.411765 0.951219
20 GLP 0.410714 0.74
21 4R1 0.410714 0.74
Similar Ligands (3D)
Ligand no: 1; Ligand: PRP; Similar ligands found: 8
No: Ligand Similarity coefficient
1 PCP 0.9849
2 1RB 0.8784
3 7RP 0.8765
4 7RA 0.8712
5 AAM 0.8705
6 P2P 0.8678
7 RMB 0.8657
8 RBZ 0.8635
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4O12; Ligand: 2QG; 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: 4o12.bio1) has 107 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4O12; Ligand: 2QG; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4o12.bio1) has 126 residues
No: Leader PDB Ligand Sequence Similarity
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