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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 31 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 28 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 with APoc: 243
This union binding pocket(no: 1) in the query (biounit: 1yc5.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 5V6F MAN BMA MAN None
2 3LLZ GAL NGA None
3 2BOS GLA GAL GLC NBU None
4 2BOS GLA GAL GLC None
5 2WSB NAD None
6 5GWT SIN 1.21951
7 5GWT NAD 1.21951
8 3OFK SAH 1.38889
9 3LU1 NAD 1.62602
10 4O08 PO6 1.62602
11 5UFN SAH 1.68067
12 1DJL NAP 1.93237
13 1V59 NAD 2.03252
14 3RFV NAI 2.03252
15 3LL5 IP8 2.03252
16 1UDB NAD 2.03252
17 1UDB UFG 2.03252
18 3VYW SAM 2.03252
19 4JNA FAD 2.03252
20 1D4O NAP 2.17391
21 3BP1 GUN 2.43902
22 4KGD FAD 2.43902
23 4KGD TDP 2.43902
24 5MPT SAH 2.43902
25 4KRI SAH 2.43902
26 3GWZ SAH 2.43902
27 1KEW NAD 2.43902
28 1BW9 NAD 2.43902
29 1KEW TYD 2.43902
30 2EWM NAD 2.43902
31 3CGD NAD 2.43902
32 3CGD FAD 2.43902
33 6DNT NAD 2.43902
34 2C5A NAD 2.43902
35 2C5A GDC 2.43902
36 3CGD COA 2.43902
37 3GXO SAH 2.43902
38 5WP5 SAH 2.43902
39 2XYQ SAH 2.43902
40 4ITU 1HS 2.43902
41 4ITU NAI 2.43902
42 1A8U BEZ 2.52708
43 5LOG SAH 2.57511
44 6GAQ FMN 2.5974
45 5WHU SIA 2.68456
46 3DXY SAM 2.75229
47 2HMT NAI 2.77778
48 1PZM 5GP 2.8436
49 2UYQ SAM 2.84553
50 3GU3 SAH 2.84553
51 5H6S HDH 2.84553
52 5FA5 MTA 2.84553
53 2ZWI C5P 2.84553
54 5KOK SAH 2.84553
55 4HXY NDP 2.84553
56 4MIG G3F 2.84553
57 1FP2 SAH 2.84553
58 2ZIF SAM 2.84553
59 4GLL NAD 2.84553
60 1ZEM NAD 2.84553
61 5ULP KB1 2.84553
62 1XDS SAM 2.84553
63 5N17 8FK 2.89855
64 1WY7 SAH 2.89855
65 4FGC PQ0 3.0303
66 3DGY 2GP 3.09278
67 6DUB SAH 3.15315
68 1O5O U5P 3.16742
69 2OG2 MLI 3.25203
70 3B9Q MLI 3.25203
71 4KIB SAH 3.25203
72 3DEF GDP 3.25203
73 4YAC NAI 3.25203
74 1NAA 6FA 3.25203
75 1NAA ABL 3.25203
76 3I9U DTU 3.25203
77 2CE7 ADP 3.25203
78 4RDH AMP 3.25203
79 4PTN PYR 3.25203
80 1Y13 BIO 3.31492
81 3LCC SAH 3.40426
82 2XVM SAH 3.51759
83 6BYF CIT 3.52941
84 2BHZ MAL 3.65854
85 4L2I FAD 3.65854
86 3FXU TSU 3.65854
87 3DUV KDO 3.65854
88 5E9W SAH 3.65854
89 1P77 ATR 3.65854
90 2HK9 ATR 3.65854
91 2EJU SAH 3.65854
92 3HQP OXL 3.65854
93 1LVW TYD 3.65854
94 1I2B NAD 3.65854
95 1I2B USQ 3.65854
96 1I2B UPG 3.65854
97 4KRG SAH 3.65854
98 3P2E SAH 3.65854
99 5NM7 GLY 3.65854
100 4LWP SAH 3.65854
101 1V5F TPP 4.06504
102 1V5F FAD 4.06504
103 3L9W AMP 4.06504
104 2V3V MGD 4.06504
105 4BTV RB3 4.06504
106 5O42 9JW 4.06504
107 5O42 NAD 4.06504
108 5O42 BGC 4.06504
109 4MOP 2H5 4.06504
110 1GY8 NAD 4.06504
111 1BXK NAD 4.06504
112 2Q1S NAI 4.06504
113 6FDF SAH 4.06504
114 1SQL GUN 4.10959
115 4NTM 2K8 4.13223
116 4JWK CTN 4.14508
117 3LN9 FLC 4.31655
118 4P86 5GP 4.37158
119 4D5G FAD 4.47154
120 4D5G TPP 4.47154
121 3VSE SAH 4.47154
122 5HJM MTA 4.47154
123 2AWN ADP 4.47154
124 4YAG NAI 4.47154
125 5CDH TLA 4.47154
126 5KXE 6Y2 4.52675
127 5F8F SFG 4.87805
128 2YX1 SFG 4.87805
129 1NW5 SAM 4.87805
130 5THY SAH 4.87805
131 4YKI GLY 4.87805
132 5X62 SAH 4.87805
133 3VC1 SAH 4.87805
134 4UP4 NDG 4.87805
135 5HSA FAS 4.87805
136 3BXO SAM 5.02092
137 1NBU PH2 5.04202
138 1YBH FAD 5.28455
139 3RKR NAP 5.28455
140 2O07 SPD 5.28455
141 2O07 MTA 5.28455
142 3W5J GDP 5.39216
143 4I4S LAT 5.47945
144 1T9D PYD 5.613
145 1T9D 1MM 5.613
146 1T9D P25 5.613
147 1T9D FAD 5.613
148 5LW0 AR6 5.62771
149 6DEN TP9 5.69106
150 6DEN FAD 5.69106
151 6DEN G8A 5.69106
152 1EFV FAD 5.69106
153 1EFV AMP 5.69106
154 5DNK SAH 5.69106
155 1PJS NAD 5.69106
156 4ZRN UPG 5.69106
157 4ZRN NAD 5.69106
158 2P3V SRT 5.69106
159 1GZ6 NAI 5.69106
160 4N49 SAM 5.69106
161 1H5R THM 5.69106
162 1ORR NAD 5.69106
163 2HNK SAH 5.69106
164 3I53 SAH 5.72289
165 1UAY ADN 5.78512
166 2C3W GLC GLC GLC GLC 5.88235
167 5X7Q GLC GLC GLC GLC 6.09756
168 5X7Q GLC GLC GLC 6.09756
169 2AOT SAH 6.09756
170 2WA2 SAM 6.09756
171 1EK6 NAI 6.09756
172 5GMH RX8 6.09756
173 1EK6 UPG 6.09756
174 3JWH SAH 6.45161
175 4NEC SAH 6.50407
176 5WP4 SAH 6.50407
177 2BGM NAJ 6.50407
178 1R27 MGD 6.50407
179 5AO7 AH0 NAG 6.50407
180 4X7Y SAH 6.91057
181 1VMK GUN 6.91057
182 5K7U SAM 6.91057
183 5IL1 SAM 7.07547
184 1JG3 ADN 7.23404
185 1COY FAD 7.31707
186 1ZX5 LFR 7.31707
187 1RL4 BL5 7.44681
188 5E1M SAH 7.46888
189 2EG5 SAH 7.72358
190 3KO8 NAD 7.72358
191 4ZDJ UTP 7.72358
192 1ZQ9 SAM 8.13008
193 3IB1 IMN 8.13008
194 6F97 FAD 8.13008
195 4QTU SAM 8.14815
196 3T7S SAM 8.53659
197 4AMV F6R 8.53659
198 6EGU 43Y 8.94309
199 1HGX 5GP 9.28962
200 2C31 TZD 9.34959
201 2C31 ADP 9.34959
202 2VDV SAM 9.34959
203 3BGD SAH 9.34959
204 2BZG SAH 9.48276
205 1U7T TDT 9.7561
206 1G60 SAM 9.7561
207 1H65 GDP 10
208 4DMG SAM 10.1626
209 5XWV 8H6 10.1626
210 5XWV NDP 10.1626
211 3EGI ADP 10.1942
212 4XBA GMP 10.5
213 1EJ0 SAM 10.5556
214 1LVG ADP 10.6061
215 2IZ1 ATR 11.3821
216 4CQM NAP 11.4754
217 3EYA FAD 11.7886
218 1O97 FAD 12.1212
219 1O97 AMP 12.1212
220 2I7C AAT 12.1951
221 2PT9 2MH 12.1951
222 2GKS ADP 13.0081
223 4Y9D NAI 13.4146
224 1L3I SAH 14.0625
225 3IP8 B85 14.2276
226 2W68 SIA GAL BGC 14.359
227 4YDD MGD 15.4472
228 4YDD MD1 15.4472
229 5WKC FAD 15.4472
230 1KYQ NAD 15.8537
231 5E8J SAH 15.9091
232 1NM5 NAP 16.2562
233 1NM5 NAD 16.2562
234 3PT9 SAH 16.6667
235 2FSH ANP 16.6667
236 2Q28 ADP 17.8862
237 1PNO NAP 18.3333
238 2OOR TXP 18.9655
239 1G7C 5GP 21.2766
240 1LSS NAD 22.1429
241 5A3B APR 28.0488
242 3O7W SAM 38.8889
243 5W3X ACO 38.8889
244 3U31 NAD 50
245 1W1A NDG 50
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