Receptor
PDB id Resolution Class Description Source Keywords
1YC5 1.4 Å EC: 3.5.1.- SIR2-P53 PEPTIDE-NICOTINAMIDE THERMOTOGA MARITIMA SIR2 SIRTUIN SIR2TM SIRT1 P53 NICOTINAMIDE HYDROLASE
Ref.: MECHANISM OF SIRTUIN INHIBITION BY NICOTINAMIDE: ALTERING THE NAD(+) COSUBSTRATE SPECIFICITY OF A SIR2 ENZYME. MOL.CELL V. 17 855 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NCA A:2001;
Valid;
none;
ic50 = 1 mM
122.125 C6 H6 N2 O c1cc(...
ZN A:1001;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1YC5 1.4 Å EC: 3.5.1.- SIR2-P53 PEPTIDE-NICOTINAMIDE THERMOTOGA MARITIMA SIR2 SIRTUIN SIR2TM SIRT1 P53 NICOTINAMIDE HYDROLASE
Ref.: MECHANISM OF SIRTUIN INHIBITION BY NICOTINAMIDE: ALTERING THE NAD(+) COSUBSTRATE SPECIFICITY OF A SIR2 ENZYME. MOL.CELL V. 17 855 2005
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 2H59 - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
2 2H4H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 2H4J - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
4 2H4F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1YC5 ic50 = 1 mM NCA C6 H6 N2 O c1cc(cnc1)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 2H59 - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
2 2H4H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 2H4J - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
4 2H4F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1YC5 ic50 = 1 mM NCA C6 H6 N2 O c1cc(cnc1)....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 2H59 - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
2 2H4H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 2H4J - OAD C17 H25 N5 O15 P2 CC(=O)O[C@....
4 2H4F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1YC5 ic50 = 1 mM NCA C6 H6 N2 O c1cc(cnc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NCA; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 NCA 1 1
2 UNU 0.433333 0.666667
3 0ON 0.428571 0.769231
4 3AB 0.411765 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1YC5; Ligand: NCA; Similar sites found: 112
This union binding pocket(no: 1) in the query (biounit: 1yc5.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3LLZ GAL NGA 0.01913 0.42939 None
2 2BOS GLA GAL GLC NBU 0.02082 0.41447 None
3 2BOS GLA GAL GLC 0.02241 0.41119 None
4 2WSB NAD 0.004731 0.41109 None
5 3OFK SAH 0.0105 0.40846 1.38889
6 1DJL NAP 0.0008841 0.40171 1.93237
7 3RFV NAI 0.001531 0.41577 2.03252
8 3LL5 IP8 0.03317 0.40474 2.03252
9 3VYW SAM 0.008784 0.40241 2.03252
10 1D4O NAP 0.000878 0.42817 2.17391
11 3BP1 GUN 0.0001804 0.51966 2.43902
12 5MPT SAH 0.004176 0.42317 2.43902
13 4KRI SAH 0.003031 0.42234 2.43902
14 4AZT SAM 0.007545 0.41163 2.43902
15 3GXO SAH 0.01358 0.41018 2.43902
16 3CGD FAD 0.01903 0.40866 2.43902
17 3CGD COA 0.01903 0.40866 2.43902
18 2XYQ SAH 0.01129 0.40375 2.43902
19 3DXY SAM 0.001196 0.46558 2.75229
20 2HMT NAI 0.00788 0.40148 2.77778
21 1PZM 5GP 0.02682 0.40672 2.8436
22 2UYQ SAM 0.002307 0.46887 2.84553
23 3GU3 SAH 0.002437 0.45528 2.84553
24 5H6S HDH 0.01316 0.43064 2.84553
25 2ZWI C5P 0.02064 0.40866 2.84553
26 5ULP KB1 0.005851 0.40118 2.84553
27 1XDS SAM 0.02115 0.4009 2.84553
28 1WY7 SAH 0.008809 0.40236 2.89855
29 3DGY 2GP 0.04471 0.40022 3.09278
30 1O5O U5P 0.02471 0.40107 3.16742
31 2OG2 MLI 0.001941 0.46947 3.25203
32 3B9Q MLI 0.003373 0.45913 3.25203
33 3DEF GDP 0.003691 0.43318 3.25203
34 3I9U DTU 0.02547 0.40795 3.25203
35 4RDH AMP 0.01618 0.40307 3.25203
36 4PTN PYR 0.01941 0.40144 3.25203
37 3LCC SAH 0.005625 0.4209 3.40426
38 1P77 ATR 0.01728 0.42097 3.65854
39 2HK9 ATR 0.01215 0.42027 3.65854
40 2EJU SAH 0.004906 0.42002 3.65854
41 3HQP OXL 0.03435 0.41042 3.65854
42 4KRG SAH 0.01018 0.40907 3.65854
43 3P2E SAH 0.007068 0.40649 3.65854
44 1V5F FAD 0.0006045 0.46645 4.06504
45 2V3V MGD 0.008083 0.42232 4.06504
46 1GY8 NAD 0.001387 0.40451 4.06504
47 2Q1S NAI 0.009769 0.40106 4.06504
48 1SQL GUN 0.003052 0.46304 4.10959
49 4NTM 2K8 0.02976 0.40061 4.13223
50 4JWK CTN 0.03285 0.40015 4.14508
51 3LN9 FLC 0.0217 0.41558 4.31655
52 4YAG NAI 0.003461 0.4186 4.47154
53 5HJM MTA 0.005667 0.41385 4.47154
54 5CDH TLA 0.01911 0.40107 4.47154
55 5F8F SFG 0.00722 0.41954 4.87805
56 2YX1 SFG 0.008809 0.4192 4.87805
57 1NW5 SAM 0.00632 0.41176 4.87805
58 5THY SAH 0.006601 0.40777 4.87805
59 5X62 SAH 0.01209 0.40565 4.87805
60 3VC1 SAH 0.007323 0.40283 4.87805
61 4UP4 NDG 0.04652 0.4011 4.87805
62 3BXO SAM 0.01316 0.41082 5.02092
63 3RKR NAP 0.02308 0.40621 5.28455
64 3W5J GDP 0.02714 0.41339 5.39216
65 4N49 SAM 0.006808 0.40719 5.69106
66 2HNK SAH 0.01059 0.40188 5.69106
67 1UAY ADN 0.01487 0.40828 5.78512
68 2C3W GLC GLC GLC GLC 0.03216 0.40915 5.88235
69 4NEC SAH 0.006068 0.42307 6.50407
70 4X7Y SAH 0.004554 0.41275 6.91057
71 1VMK GUN 0.02525 0.40958 6.91057
72 5K7U SAM 0.01073 0.40476 6.91057
73 5IL1 SAM 0.005639 0.41731 7.07547
74 1JG3 ADN 0.01111 0.40407 7.23404
75 1ZX5 LFR 0.03129 0.41108 7.31707
76 1RL4 BL5 0.04454 0.40568 7.44681
77 2EG5 SAH 0.009396 0.41785 7.72358
78 1ZQ9 SAM 0.005129 0.41916 8.13008
79 3IB1 IMN 0.03222 0.40657 8.13008
80 4L6H HCS 0.03331 0.40623 8.13008
81 4QTU SAM 0.009563 0.40081 8.14815
82 4AMV F6R 0.01723 0.40178 8.53659
83 1HGX 5GP 0.01358 0.42204 9.28962
84 2C31 ADP 0.002416 0.44457 9.34959
85 2C31 TZD 0.002497 0.44457 9.34959
86 2VDV SAM 0.004267 0.43428 9.34959
87 3BGD SAH 0.007058 0.40965 9.34959
88 2BZG SAH 0.004571 0.42141 9.48276
89 1H65 GDP 0.007817 0.4046 10
90 4DMG SAM 0.00242 0.45061 10.1626
91 3EGI ADP 0.002733 0.46328 10.1942
92 4XBA GMP 0.01172 0.41703 10.5
93 1EJ0 SAM 0.005029 0.41954 10.5556
94 1LVG ADP 0.04231 0.40022 10.6061
95 2IZ1 ATR 0.04047 0.40099 11.3821
96 3EYA FAD 0.0002624 0.45574 11.7886
97 4AFK FLC 0.01759 0.41877 13.8211
98 1L3I SAH 0.002639 0.40942 14.0625
99 3IP8 B85 0.001819 0.46165 14.2276
100 4YDD MD1 0.01356 0.41248 15.4472
101 4YDD MGD 0.01356 0.41248 15.4472
102 1KYQ NAD 0.004675 0.42458 15.8537
103 5E8J SAH 0.009277 0.41812 15.9091
104 3PT9 SAH 0.006874 0.41345 16.6667
105 2Q28 ADP 0.00007466 0.49639 17.8862
106 1PNO NAP 0.0007528 0.4181 18.3333
107 2OOR TXP 0.0007453 0.42782 18.9655
108 1G7C 5GP 0.01112 0.4222 21.2766
109 1LSS NAD 0.006531 0.41113 22.1429
110 5A3B APR 0.00000004742 0.58294 28.0488
111 3O7W SAM 0.01294 0.41118 38.8889
112 5W3X ACO 0.03461 0.40658 38.8889
113 3U31 NAD 0.00000001807 0.63949 50
114 1W1A NDG 0.04376 0.40149 50
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