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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2QG B:601;
A:601;
Valid;
Valid;
none;
none;
ic50 = 0.002 uM
371.864 C19 H22 Cl N5 O c1cc(...
PO4 A:602;
B:603;
B:602;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
94.971 O4 P [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 (47)
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 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 = 0.005 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 5WI0 ic50 = 360 uM AQ1 C13 H14 F N3 O CCCC1=CC(=....
44 4N9E ic50 = 0.015 uM 2HL C26 H25 N5 O2 c1ccc(cc1)....
45 5U2M - 7T7 C21 H23 N3 O3 c1ccc2c(c1....
46 5WI1 ic50 = 10 uM AOY C12 H13 N O2 c1ccc(cc1)....
47 4KFP ic50 = 0.01 uM 1R7 C25 H30 N4 O4 S c1cc(ccc1C....
70% Homology Family (47)
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 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 = 0.005 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 5WI0 ic50 = 360 uM AQ1 C13 H14 F N3 O CCCC1=CC(=....
44 4N9E ic50 = 0.015 uM 2HL C26 H25 N5 O2 c1ccc(cc1)....
45 5U2M - 7T7 C21 H23 N3 O3 c1ccc2c(c1....
46 5WI1 ic50 = 10 uM AOY C12 H13 N O2 c1ccc(cc1)....
47 4KFP ic50 = 0.01 uM 1R7 C25 H30 N4 O4 S c1cc(ccc1C....
50% Homology Family (47)
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 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 = 0.005 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 5WI0 ic50 = 360 uM AQ1 C13 H14 F N3 O CCCC1=CC(=....
44 4N9E ic50 = 0.015 uM 2HL C26 H25 N5 O2 c1ccc(cc1)....
45 5U2M - 7T7 C21 H23 N3 O3 c1ccc2c(c1....
46 5WI1 ic50 = 10 uM AOY C12 H13 N O2 c1ccc(cc1)....
47 4KFP ic50 = 0.01 uM 1R7 C25 H30 N4 O4 S c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2QG; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2QG 1 1
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: 83
This union binding pocket(no: 1) in the query (biounit: 4o12.bio1) has 107 residues
No: Leader PDB Ligand Sequence Similarity
1 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
2 1F52 ADP 1.28205
3 5H4S RAM 1.76056
4 4WNP 3RJ 1.79641
5 3NZ1 3NY 1.91571
6 4HKP 16B 1.92308
7 5L6G XYP 2.01207
8 5V3D FCN 2.06897
9 5YJS SAL 2.30769
10 2Z3U CRR 2.35294
11 5T9C G3P 2.59481
12 5YK1 ANP 2.65487
13 1Q6O LG6 2.77778
14 4KBA 1QM 3.02115
15 4R3U 3HC 3.16456
16 4R3U 3KK 3.16456
17 2GN3 MMA 3.1746
18 5F6U 5VK 3.18471
19 1RJW ETF 3.19361
20 2YFO GLA 3.19361
21 2YFO GAL 3.19361
22 4FFG LBS 3.25203
23 1M5W DXP 3.39321
24 3A5Y KAA 3.47826
25 5GQX GLC GLC GLC GLC 3.59281
26 3EXS 5RP 3.61991
27 4IP7 FLC 3.79242
28 2IMI GSH 3.79242
29 3HQP OXL 3.80762
30 1VA6 ADP 4.19162
31 5KJW 53C 4.21546
32 4YRI 4JH 4.38596
33 1LBF 137 4.45344
34 3AXK NDP 4.65116
35 3ACL 3F1 4.72973
36 5LRT ADP 4.79042
37 5W7B MYR 4.96454
38 4R38 RBF 5
39 1VFS DCS 5.18135
40 3O2K DST 5.18962
41 6FA4 D1W 5.20231
42 2P7Q GG6 5.26316
43 5OCG 9R5 5.29101
44 4RD0 GDP 5.54217
45 2OEM 1AE 5.56901
46 4JEJ 1GP 5.7377
47 1NKI PPF 5.92593
48 5H2U 1N1 5.99251
49 5AX9 4KT 6.16883
50 1DBT U5P 6.27615
51 1KGI T4A 6.29921
52 6GNO XDI 6.66667
53 4H6B 10Y 6.66667
54 4H6B 10X 6.66667
55 5ZHO A2G GLA FUC 6.79012
56 4GLW 0XT 6.88525
57 1MJJ HAL 7.04846
58 1MH5 HAL 7.3913
59 4KCT PYR 7.41483
60 1H8S AIC 7.93651
61 2GQS C2R 8.01688
62 2XG5 EC5 8.09249
63 2XG5 EC2 8.09249
64 5XQW 8EU 8.29493
65 3VKC FPQ 8.39161
66 5G48 1FL 9.09091
67 1F9V ADP 9.51009
68 3QH2 3NM 9.95475
69 1SU2 ATP 10.0629
70 4FE2 AIR 10.1961
71 1QY1 PRZ 10.3448
72 4I9A NCN 10.4167
73 2TPS TPS 11.4537
74 2F6U CIT 11.5385
75 1Y7P RIP 12.5561
76 3H0L ADP 12.766
77 4NYT PC 12.9032
78 2I74 MAN MAN MAN MAN 13.7566
79 2XIQ MLC 13.7725
80 5NBW 8SK 17.5676
81 2GJ5 VD3 19.1358
82 4NAE 1GP 21.7778
83 4IPH 1FJ 28.4553
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 115 residues
No: Leader PDB Ligand Sequence Similarity
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