Receptor
PDB id Resolution Class Description Source Keywords
3DHD 2 Å EC: 2.4.2.12 CRYSTAL STRUCTURE OF HUMAN NAMPT COMPLEXED WITH NICOTINAMIDE MONONUCLEOTIDE AND PYROPHOSPHATE HOMO SAPIENS TRANSFERASE NMPRTASE NAMPRTASE VISFATIN NMN NICOTINAMIDE D-RIBONUCLEOTIDE PYROPHOSPHATE ALTERNATIVE SPLICING CYTOPLASM GLYCOSYLTRANSFERASE PHOSPHOPROTEIN POLYMORPHISM PYRIDINE NUCLEOTIDE BIOSYNTHESIS
Ref.: A PHOSPHOENZYME MIMIC, OVERLAPPING CATALYTIC SITES AND REACTION COORDINATE MOTION FOR HUMAN NAMPT. PROC.NATL.ACAD.SCI.USA V. 106 13748 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:501;
A:502;
B:501;
B:502;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
NMN A:503;
B:503;
Valid;
Valid;
none;
none;
submit data
335.227 C11 H16 N2 O8 P c1cc(...
POP A:504;
B:504;
Invalid;
Invalid;
none;
none;
submit data
175.959 H2 O7 P2 O[P@@...
View in 3D viewer
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 (44)
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 = 0.011 uM DGB C24 H29 N3 O2 c1ccc(cc1)....
17 4O13 ic50 = 0.015 uM 2P1 C21 H15 F3 N4 O3 S c1cc(cc(c1....
18 4JR5 ic50 = 0.007 uM 1LS C18 H22 N4 O2 S2 c1cc(cnc1)....
19 3DGR - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
20 2E5C - PRP C5 H13 O14 P3 C([C@@H]1[....
21 4LTS ic50 = 4.4 nM LTS C21 H16 F3 N5 O3 S c1cc(cc(c1....
22 5U2N - 7TA C23 H26 N4 O2 CC(C)C(=O)....
23 4JNM ic50 = 3 nM 1LJ C19 H18 N4 O3 S c1ccc(cc1)....
24 4N9C Kd = 126 uM 2ZM C7 H5 N3 O2 c1cc2c(cc1....
25 4KFO - 1QS C21 H15 F2 N3 O3 S c1cc(ccc1C....
26 4L4M ic50 = 0.005 uM 1XD C21 H15 F2 N3 O3 S c1cc(ccc1C....
27 3DHD - NMN C11 H16 N2 O8 P c1cc(c[n+]....
28 4O12 ic50 = 0.002 uM 2QG C19 H22 Cl N5 O c1cc(ccc1O....
29 4M6Q ic50 = 0.0061 uM 20T C26 H24 F3 N4 O10 P S c1cc(cc(c1....
30 4KFN - 1QR C20 H22 N4 O3 S c1cc(ccc1C....
31 2E5D - NCA C6 H6 N2 O c1cc(cnc1)....
32 4WQ6 ic50 = 0.026 uM 3TQ C24 H29 N3 O3 S CC(C)CN1CC....
33 4O15 ic50 = 0.095 uM 2P1 C21 H15 F3 N4 O3 S c1cc(cc(c1....
34 4O1D ic50 = 0.024 uM DGB C24 H29 N3 O2 c1ccc(cc1)....
35 5UPF Ki = 2.5 nM 8HV C24 H26 F N3 O3 CC(C)(C(=O....
36 4LVF - 20P C15 H14 N2 O c1ccc(cc1)....
37 4LWW ic50 = 29 nM LWW C21 H17 N3 O3 S c1ccc(cc1)....
38 5UPE Ki = 9 nM 8HY C25 H23 N3 O2 c1ccc(cc1)....
39 3DHF - NMN C11 H16 N2 O8 P c1cc(c[n+]....
40 4LVA - 20M C22 H28 N6 O4 S2 c1cc(ccc1C....
41 4O16 - 1XC C26 H25 F2 N3 O10 P S c1cc(ccc1C....
42 4N9E ic50 = 0.015 uM 2HL C26 H25 N5 O2 c1ccc(cc1)....
43 5U2M - 7T7 C21 H23 N3 O3 c1ccc2c(c1....
44 4KFP ic50 = 0.01 uM 1R7 C25 H30 N4 O4 S c1cc(ccc1C....
70% Homology Family (44)
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 = 0.011 uM DGB C24 H29 N3 O2 c1ccc(cc1)....
17 4O13 ic50 = 0.015 uM 2P1 C21 H15 F3 N4 O3 S c1cc(cc(c1....
18 4JR5 ic50 = 0.007 uM 1LS C18 H22 N4 O2 S2 c1cc(cnc1)....
19 3DGR - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
20 2E5C - PRP C5 H13 O14 P3 C([C@@H]1[....
21 4LTS ic50 = 4.4 nM LTS C21 H16 F3 N5 O3 S c1cc(cc(c1....
22 5U2N - 7TA C23 H26 N4 O2 CC(C)C(=O)....
23 4JNM ic50 = 3 nM 1LJ C19 H18 N4 O3 S c1ccc(cc1)....
24 4N9C Kd = 126 uM 2ZM C7 H5 N3 O2 c1cc2c(cc1....
25 4KFO - 1QS C21 H15 F2 N3 O3 S c1cc(ccc1C....
26 4L4M ic50 = 0.005 uM 1XD C21 H15 F2 N3 O3 S c1cc(ccc1C....
27 3DHD - NMN C11 H16 N2 O8 P c1cc(c[n+]....
28 4O12 ic50 = 0.002 uM 2QG C19 H22 Cl N5 O c1cc(ccc1O....
29 4M6Q ic50 = 0.0061 uM 20T C26 H24 F3 N4 O10 P S c1cc(cc(c1....
30 4KFN - 1QR C20 H22 N4 O3 S c1cc(ccc1C....
31 2E5D - NCA C6 H6 N2 O c1cc(cnc1)....
32 4WQ6 ic50 = 0.026 uM 3TQ C24 H29 N3 O3 S CC(C)CN1CC....
33 4O15 ic50 = 0.095 uM 2P1 C21 H15 F3 N4 O3 S c1cc(cc(c1....
34 4O1D ic50 = 0.024 uM DGB C24 H29 N3 O2 c1ccc(cc1)....
35 5UPF Ki = 2.5 nM 8HV C24 H26 F N3 O3 CC(C)(C(=O....
36 4LVF - 20P C15 H14 N2 O c1ccc(cc1)....
37 4LWW ic50 = 29 nM LWW C21 H17 N3 O3 S c1ccc(cc1)....
38 5UPE Ki = 9 nM 8HY C25 H23 N3 O2 c1ccc(cc1)....
39 3DHF - NMN C11 H16 N2 O8 P c1cc(c[n+]....
40 4LVA - 20M C22 H28 N6 O4 S2 c1cc(ccc1C....
41 4O16 - 1XC C26 H25 F2 N3 O10 P S c1cc(ccc1C....
42 4N9E ic50 = 0.015 uM 2HL C26 H25 N5 O2 c1ccc(cc1)....
43 5U2M - 7T7 C21 H23 N3 O3 c1ccc2c(c1....
44 4KFP ic50 = 0.01 uM 1R7 C25 H30 N4 O4 S c1cc(ccc1C....
50% Homology Family (44)
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 = 0.011 uM DGB C24 H29 N3 O2 c1ccc(cc1)....
17 4O13 ic50 = 0.015 uM 2P1 C21 H15 F3 N4 O3 S c1cc(cc(c1....
18 4JR5 ic50 = 0.007 uM 1LS C18 H22 N4 O2 S2 c1cc(cnc1)....
19 3DGR - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
20 2E5C - PRP C5 H13 O14 P3 C([C@@H]1[....
21 4LTS ic50 = 4.4 nM LTS C21 H16 F3 N5 O3 S c1cc(cc(c1....
22 5U2N - 7TA C23 H26 N4 O2 CC(C)C(=O)....
23 4JNM ic50 = 3 nM 1LJ C19 H18 N4 O3 S c1ccc(cc1)....
24 4N9C Kd = 126 uM 2ZM C7 H5 N3 O2 c1cc2c(cc1....
25 4KFO - 1QS C21 H15 F2 N3 O3 S c1cc(ccc1C....
26 4L4M ic50 = 0.005 uM 1XD C21 H15 F2 N3 O3 S c1cc(ccc1C....
27 3DHD - NMN C11 H16 N2 O8 P c1cc(c[n+]....
28 4O12 ic50 = 0.002 uM 2QG C19 H22 Cl N5 O c1cc(ccc1O....
29 4M6Q ic50 = 0.0061 uM 20T C26 H24 F3 N4 O10 P S c1cc(cc(c1....
30 4KFN - 1QR C20 H22 N4 O3 S c1cc(ccc1C....
31 2E5D - NCA C6 H6 N2 O c1cc(cnc1)....
32 4WQ6 ic50 = 0.026 uM 3TQ C24 H29 N3 O3 S CC(C)CN1CC....
33 4O15 ic50 = 0.095 uM 2P1 C21 H15 F3 N4 O3 S c1cc(cc(c1....
34 4O1D ic50 = 0.024 uM DGB C24 H29 N3 O2 c1ccc(cc1)....
35 5UPF Ki = 2.5 nM 8HV C24 H26 F N3 O3 CC(C)(C(=O....
36 4LVF - 20P C15 H14 N2 O c1ccc(cc1)....
37 4LWW ic50 = 29 nM LWW C21 H17 N3 O3 S c1ccc(cc1)....
38 5UPE Ki = 9 nM 8HY C25 H23 N3 O2 c1ccc(cc1)....
39 3DHF - NMN C11 H16 N2 O8 P c1cc(c[n+]....
40 4LVA - 20M C22 H28 N6 O4 S2 c1cc(ccc1C....
41 4O16 - 1XC C26 H25 F2 N3 O10 P S c1cc(ccc1C....
42 4N9E ic50 = 0.015 uM 2HL C26 H25 N5 O2 c1ccc(cc1)....
43 5U2M - 7T7 C21 H23 N3 O3 c1ccc2c(c1....
44 4KFP ic50 = 0.01 uM 1R7 C25 H30 N4 O4 S c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NMN; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 NMN 1 1
2 NNR 0.693548 0.818182
3 NCN 0.647887 0.892308
4 8ID 0.524752 0.807692
5 NGD 0.514563 0.831169
6 NAD 0.509434 0.875
7 NHD 0.509434 0.875
8 NAJ 0.504762 0.875
9 NAD IBO 0.5 0.815789
10 NDO 0.491071 0.888889
11 NAP 0.486726 0.888889
12 NFD 0.486239 0.828947
13 NBP 0.465517 0.831169
14 NAJ PYZ 0.464912 0.797468
15 DND 0.461538 0.851351
16 NXX 0.461538 0.851351
17 A3D 0.421053 0.863014
18 N01 0.417391 0.849315
19 NA0 0.404959 0.876712
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4O12; Ligand: 2QG; Similar sites found: 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 106 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4O12; Ligand: 2QG; Similar sites found: 23
This union binding pocket(no: 2) in the query (biounit: 4o12.bio1) has 114 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1F52 ADP 0.03731 0.43765 1.28205
2 4WNP 3RJ 0.03597 0.43225 1.79641
3 2HUI GLV 0.04569 0.42705 2.03562
4 4KBA 1QM 0.02129 0.4592 3.02115
5 1EPB REA 0.03566 0.43246 3.04878
6 4FFG LBS 0.02064 0.44859 3.25203
7 1M5W DXP 0.0435 0.44454 3.39321
8 3EXS 5RP 0.03862 0.4368 3.61991
9 1VA6 ADP 0.01695 0.41336 4.19162
10 1VA6 P2S 0.01882 0.40784 4.19162
11 1VFS DCS 0.02801 0.43232 5.18135
12 4DSU BZI 0.008466 0.49194 5.29101
13 5H2U 1N1 0.04254 0.43123 5.99251
14 2GQS C2R 0.01737 0.45295 8.01688
15 2XG5 EC5 0.008829 0.48131 8.09249
16 2XG5 EC2 0.008829 0.48131 8.09249
17 3QH2 3NM 0.02609 0.45808 9.95475
18 4FE2 AIR 0.005215 0.49048 10.1961
19 2TPS TPS 0.01471 0.43085 11.4537
20 1Y7P RIP 0.01296 0.42036 12.5561
21 4NYT PC 0.02571 0.43011 12.9032
22 5NBW 8SK 0.0256 0.44698 17.5676
23 4IPH 1FJ 0.02215 0.42468 28.4553
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