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Receptor
PDB id Resolution Class Description Source Keywords
2OD2 2 Å EC: 3.5.1.- CRYSTAL STRUCTURE OF YHST2 I117F MUTANT BOUND TO CARBA-NAD+ ACETYLATED H4 PEPTIDE SACCHAROMYCES CEREVISIAE ZN BINDING PROTEIN ROSSMANN FOLD HYDROLASE
Ref.: STRUCTURAL BASIS FOR NICOTINAMIDE INHIBITION AND BA EXCHANGE IN SIR2 ENZYMES. MOL.CELL V. 25 463 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CNA A:1001;
Valid;
none;
submit data
662.46 C22 H30 N7 O13 P2 c1cc(...
GOL A:1989;
A:1990;
A:1991;
A:1992;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ZN A:701;
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
2OD9 2.05 Å EC: 3.5.1.- STRUCTURAL BASIS FOR NICOTINAMIDE INHIBITION AND BASE EXCHAN ENZYMES SACCHAROMYCES CEREVISIAE ZN BINDING PROTEIN ROSSMANN FOLD HYDROLASE
Ref.: STRUCTURAL BASIS FOR NICOTINAMIDE INHIBITION AND BA EXCHANGE IN SIR2 ENZYMES. MOL.CELL V. 25 463 2007
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 2OD9 - A1R NCA n/a n/a
2 2OD7 - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
3 2OD2 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
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 2OD9 - A1R NCA n/a n/a
2 2OD7 - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
3 2OD2 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
4 2QQF - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
5 2QQG - A1R NCA n/a n/a
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 2OD9 - A1R NCA n/a n/a
2 2OD7 - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
3 2OD2 - CNA C22 H30 N7 O13 P2 c1cc(c[n+]....
4 2QQF - A1R C15 H24 N6 O12 P2 c1nc(c2c(n....
5 2QQG - A1R NCA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CNA; Similar ligands found: 247
No: Ligand ECFP6 Tc MDL keys Tc
1 CNA 1 1
2 NXX 0.644068 0.972973
3 DND 0.644068 0.972973
4 NAD 0.642276 0.972603
5 A2D 0.62 0.958904
6 BA3 0.607843 0.958904
7 A3D 0.606299 0.959459
8 B4P 0.601942 0.958904
9 AP5 0.601942 0.958904
10 DQV 0.591667 0.972603
11 M33 0.590476 0.92
12 ATP 0.584906 0.932432
13 HEJ 0.584906 0.932432
14 AQP 0.579439 0.932432
15 5FA 0.579439 0.932432
16 APR 0.579439 0.932432
17 AR6 0.579439 0.932432
18 3OD 0.577586 0.933333
19 AGS 0.574074 0.884615
20 SAP 0.574074 0.884615
21 OAD 0.573913 0.933333
22 ADP 0.571429 0.932432
23 ACP 0.570093 0.907895
24 AT4 0.566038 0.896104
25 AN2 0.566038 0.92
26 OOB 0.561404 0.945946
27 CA0 0.560748 0.933333
28 AD9 0.559633 0.907895
29 A1R 0.556522 0.897436
30 A3R 0.556522 0.897436
31 ACQ 0.54955 0.907895
32 9X8 0.547009 0.884615
33 5AL 0.544643 0.92
34 ABM 0.542857 0.881579
35 GTA 0.540323 0.9
36 NAX 0.539683 0.911392
37 A22 0.53913 0.945946
38 DLL 0.538462 0.945946
39 00A 0.538462 0.897436
40 1ZZ 0.537815 0.831325
41 PRX 0.536364 0.858974
42 ANP 0.535714 0.907895
43 6YZ 0.535088 0.907895
44 9JJ 0.532895 0.9
45 ADX 0.53211 0.841463
46 AMP NAD 0.530303 0.945946
47 WAQ 0.529412 0.873418
48 AMP 0.528846 0.905405
49 A 0.528846 0.905405
50 6V0 0.527559 0.910256
51 NAI 0.527559 0.922078
52 TXD 0.527559 0.922078
53 50T 0.527273 0.894737
54 ATF 0.526316 0.896104
55 B5M 0.52459 0.909091
56 TXE 0.523438 0.922078
57 OMR 0.523438 0.843373
58 NAP 0.521739 0.959459
59 SRP 0.521739 0.921053
60 8QN 0.521368 0.92
61 3UK 0.521008 0.933333
62 NHD 0.518797 0.945946
63 4AD 0.516949 0.96
64 PAJ 0.516949 0.875
65 ADQ 0.516949 0.933333
66 B5V 0.516667 0.921053
67 9SN 0.516393 0.886076
68 NAQ 0.514493 0.910256
69 AHX 0.512605 0.910256
70 F2R 0.511278 0.855422
71 NFD 0.511111 0.922078
72 ZID 0.510791 0.959459
73 SON 0.509091 0.896104
74 APC 0.508929 0.896104
75 5SV 0.508475 0.817073
76 25L 0.508197 0.945946
77 48N 0.507812 0.886076
78 NAE 0.507246 0.934211
79 AP2 0.504587 0.896104
80 A12 0.504587 0.896104
81 AMO 0.504202 0.946667
82 PR8 0.504132 0.864198
83 DZD 0.503704 0.898734
84 BIS 0.5 0.873418
85 B5Y 0.5 0.909091
86 PTJ 0.5 0.8625
87 FYA 0.5 0.92
88 FA5 0.5 0.946667
89 ME8 0.5 0.853659
90 TXA 0.5 0.921053
91 T5A 0.496241 0.878049
92 AP0 0.496183 0.886076
93 8ID 0.496183 0.923077
94 9ZA 0.495798 0.873418
95 9ZD 0.495798 0.873418
96 T99 0.495652 0.896104
97 GAP 0.495652 0.907895
98 TAT 0.495652 0.896104
99 SRA 0.495327 0.858974
100 NA0 0.492958 0.946667
101 A4P 0.492424 0.857143
102 UP5 0.492308 0.934211
103 4UV 0.492063 0.909091
104 LAD 0.491803 0.875
105 AU1 0.491071 0.907895
106 LAQ 0.488372 0.831325
107 G3A 0.488189 0.910256
108 YAP 0.488 0.934211
109 NB8 0.487805 0.910256
110 DAL AMP 0.487395 0.92
111 N01 0.485507 0.945946
112 COD 0.485294 0.825581
113 G5P 0.484375 0.910256
114 4UU 0.484375 0.909091
115 AFH 0.484375 0.875
116 XAH 0.484127 0.853659
117 25A 0.483333 0.932432
118 NDC 0.482993 0.910256
119 EAD 0.482517 0.911392
120 4UW 0.480916 0.875
121 NDE 0.479452 0.946667
122 ADV 0.478261 0.896104
123 ADP PO3 0.478261 0.931507
124 RBY 0.478261 0.896104
125 80F 0.478261 0.878049
126 NJP 0.477941 0.96
127 IOT 0.477612 0.823529
128 ADJ 0.474074 0.865854
129 139 0.474074 0.911392
130 4TC 0.473684 0.910256
131 MYR AMP 0.472 0.831325
132 P1H 0.469388 0.888889
133 NGD 0.466667 0.923077
134 TYM 0.466165 0.946667
135 MAP 0.46281 0.884615
136 ALF ADP 0.462185 0.860759
137 ADP ALF 0.462185 0.860759
138 YLP 0.462121 0.833333
139 BT5 0.460432 0.823529
140 NAJ 0.459854 0.945946
141 VO4 ADP 0.458333 0.92
142 ADP VO4 0.458333 0.92
143 M24 0.457746 0.864198
144 TAP 0.455172 0.897436
145 YLB 0.451852 0.833333
146 YLC 0.451852 0.853659
147 GA7 0.450382 0.896104
148 7MD 0.450382 0.876543
149 HFD 0.449153 0.884615
150 ADP BMA 0.448 0.933333
151 AMP DBH 0.446154 0.907895
152 TYR AMP 0.446154 0.934211
153 LMS 0.445455 0.797619
154 FB0 0.443709 0.797753
155 NAJ PZO 0.443662 0.886076
156 AHZ 0.443609 0.831325
157 0WD 0.442857 0.910256
158 54H 0.442623 0.781609
159 VMS 0.442623 0.781609
160 A2R 0.442623 0.92
161 7MC 0.441176 0.855422
162 PAP 0.440678 0.918919
163 7D4 0.439655 0.846154
164 ITT 0.439655 0.88
165 ARG AMP 0.439394 0.843373
166 8X1 0.439024 0.766667
167 TSB 0.439024 0.811765
168 AYB 0.438849 0.823529
169 A5A 0.438017 0.8
170 AOC 0.4375 0.789474
171 YLY 0.4375 0.823529
172 G5A 0.436975 0.793103
173 LEU LMS 0.436508 0.786517
174 TAD 0.43609 0.875
175 AVV 0.435484 0.8625
176 5AS 0.434783 0.752809
177 3AT 0.433333 0.906667
178 A A 0.433071 0.932432
179 BTX 0.432624 0.833333
180 2A5 0.432203 0.858974
181 DSZ 0.432 0.813953
182 LSS 0.432 0.775281
183 NPW 0.431655 0.9
184 YLA 0.431655 0.833333
185 52H 0.430894 0.772727
186 ATP A A A 0.430769 0.945205
187 UPA 0.430657 0.922078
188 6AD 0.429752 0.851852
189 9K8 0.429688 0.728261
190 LPA AMP 0.42963 0.831325
191 ATR 0.428571 0.905405
192 NVA LMS 0.428571 0.786517
193 N0B 0.428571 0.855422
194 53H 0.427419 0.772727
195 6FA 0.425806 0.855422
196 ODP 0.425532 0.923077
197 NA7 0.425197 0.896104
198 SSA 0.422764 0.813953
199 MTA 0.422018 0.74359
200 P5A 0.421875 0.758242
201 NDO 0.421769 0.933333
202 NDP 0.421429 0.910256
203 NSS 0.420635 0.835294
204 FAS 0.420382 0.865854
205 FAD 0.420382 0.865854
206 8PZ 0.419847 0.835294
207 5N5 0.419048 0.786667
208 JB6 0.418605 0.873418
209 NZQ 0.41844 0.898734
210 TXP 0.41844 0.910256
211 7D3 0.417391 0.846154
212 EP4 0.416667 0.725
213 5CA 0.416 0.813953
214 5CD 0.415094 0.773333
215 3DH 0.414414 0.74359
216 A3P 0.413793 0.905405
217 RAB 0.413462 0.810811
218 ADN 0.413462 0.810811
219 XYA 0.413462 0.810811
220 AF3 ADP 3PG 0.413043 0.851852
221 DTA 0.412844 0.779221
222 4TA 0.412587 0.865854
223 NAJ PYZ 0.412162 0.843373
224 SFD 0.411392 0.747368
225 3AM 0.410714 0.866667
226 F2N 0.410714 0.827586
227 FDA 0.410256 0.825581
228 62F 0.409938 0.853659
229 FNK 0.409938 0.818182
230 DTP 0.409836 0.87013
231 AR6 AR6 0.407407 0.932432
232 P5F 0.407186 0.837209
233 PPS 0.406504 0.819277
234 ARU 0.40625 0.807229
235 YSA 0.406015 0.813953
236 AV2 0.403226 0.857143
237 649 0.402878 0.777778
238 XNP 0.402778 0.8875
239 A4D 0.401869 0.786667
240 DCA 0.401361 0.816092
241 ETB 0.401361 0.825581
242 FA9 0.4 0.878049
243 SMM 0.4 0.72093
244 GSU 0.4 0.793103
245 KAA 0.4 0.766667
246 5X8 0.4 0.779221
247 M2T 0.4 0.728395
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2OD9; Ligand: A1R NCA; Similar sites found with APoc: 177
This union binding pocket(no: 1) in the query (biounit: 2od9.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 1L1E SAH 1.39373
2 2HK9 ATR 1.45455
3 3RKR NAP 1.52672
4 6DEN FAD 1.62338
5 6DEN G8A 1.62338
6 6DEN TP9 1.62338
7 1GQ2 OXL 1.62338
8 6FDF SAH 1.62338
9 4Y9D NAI 1.63934
10 2AOT SAH 1.71233
11 3GCZ SAM 1.77305
12 3DUV KDO 1.9084
13 5XH2 NPO 1.9084
14 3PT9 SAH 1.94805
15 4D1J DGJ 1.94805
16 5OJL TXP 2.01342
17 1V59 NAD 2.27273
18 3GWZ SAH 2.27273
19 2IV2 MGD 2.27273
20 3DXY SAM 2.29358
21 5JE8 NAD 2.31788
22 2VT3 ATP 2.32558
23 1UAY ADN 2.47934
24 3BRE C2E 2.5974
25 5CK5 GDP 2.5974
26 2FK8 SAM 2.5974
27 1PJS NAD 2.5974
28 3KCC CMP 2.69231
29 6CB2 OLC 2.73038
30 5LQ8 GB 2.83688
31 2FMD MAN MAN 2.91667
32 1T9D 1MM 2.92208
33 1T9D PYD 2.92208
34 1T9D P25 2.92208
35 2C31 TZD 2.92208
36 2C31 ADP 2.92208
37 2Q28 ADP 2.92208
38 2V3V MGD 2.92208
39 3QVP FAD 2.92208
40 3EF0 ALF 2.92208
41 5WKC FAD 2.92208
42 1T9D FAD 2.92208
43 2C3W GLC GLC GLC GLC 2.94118
44 4A59 AMP 2.94599
45 4YAC NAI 3.0303
46 5VLQ ANP 3.24675
47 5X7Q GLC GLC GLC GLC 3.24675
48 5X7Q GLC GLC GLC 3.24675
49 5XNC MTA 3.24675
50 4G05 JZ3 3.24675
51 4KIB SAH 3.24675
52 2JHP SAH 3.24675
53 5OCS CIT 3.24675
54 1GPE FAD 3.24675
55 4DMG SAM 3.24675
56 1UH4 GLC GLC GLC GLC GLC GLC 3.24675
57 4IF4 BEF 3.36538
58 1MVQ MMA 3.38983
59 1V6A TRE 3.57143
60 1DMR PGD 3.57143
61 2EG5 SAH 3.57143
62 2IZ1 ATR 3.57143
63 4N49 SAM 3.57143
64 1BW9 NAD 3.8961
65 1GZ6 NAI 3.8961
66 4Z1D PEP 3.98551
67 5O42 NAD 4.0146
68 5O42 BGC 4.0146
69 5O42 9JW 4.0146
70 3T7S SAM 4.10448
71 4L2I FAD 4.18251
72 2BHZ MAL 4.22078
73 1JG3 ADN 4.25532
74 3ML1 MGD 4.44444
75 3F8D FAD 4.54545
76 2FKA BEF 4.65116
77 6FC1 MGP 4.6875
78 4D79 ATP 4.71014
79 1P77 ATR 4.77941
80 3EGI ADP 4.85437
81 4D5G FAD 4.87013
82 4D5G TPP 4.87013
83 2OG2 MLI 4.87013
84 1GPM CIT 4.87013
85 5WP5 SAH 4.87013
86 4JNA FAD 4.87013
87 3NDJ SAH 4.87013
88 3NDJ JHZ 4.87013
89 1OBB NAD 4.87013
90 3LST SAH 4.88506
91 1N2X SAM 4.98339
92 4KGD FAD 5.19481
93 4KGD TDP 5.19481
94 3UNG ADP 5.19481
95 1YBH FAD 5.19481
96 3I9U DTU 5.32319
97 4CQM NAP 5.32787
98 4TR1 GSH 5.43478
99 3VC1 GST 5.44872
100 3VC1 SAH 5.44872
101 4POO SAM 5.5
102 5LW0 AR6 5.51948
103 1QZZ SAM 5.51948
104 4RDI ATP 5.51948
105 4RDH AMP 5.51948
106 1UP7 NAD 5.51948
107 1RLZ NAD 5.69106
108 1DJL NAP 5.7971
109 4TO8 FLC 5.82192
110 4JOB TLA 5.84416
111 3LCC SAH 5.95745
112 2VDV SAM 6.09756
113 1XDS SAM 6.16883
114 3I53 SAH 6.16883
115 3VSE SAH 6.49351
116 5DNK SAH 6.49351
117 1D4O NAP 6.52174
118 1L7N ALF 6.63507
119 1R27 MGD 6.81818
120 4M73 M72 6.81818
121 4M73 SAH 6.81818
122 5HV7 RBL 6.81818
123 3P4X ADP 6.81818
124 1KYQ NAD 6.93431
125 1IAU ACE ILE GLU PRO ASJ 7.04846
126 1LSS NAD 7.14286
127 3EYA FAD 7.14286
128 1TZD ADP 7.27273
129 5ZI9 FLC 7.30769
130 1JJ7 ADP 7.69231
131 2Z3U CRR 8.11688
132 6F5Z SAH 8.19672
133 1NU4 MLA 8.24742
134 4B4U NAP 8.25082
135 5A3B APR 8.58086
136 3WCS MAN NAG 8.66142
137 1A5V Y3 8.86076
138 6CZ7 MGD 8.97436
139 2NXE SAM 9.05512
140 4YDD MD1 9.09091
141 4YDD MGD 9.09091
142 2GKS ADP 9.74026
143 1G8K MGD 10.0649
144 1NM5 NAP 10.3896
145 2OOR TXP 10.3896
146 1NM5 NAD 10.3896
147 5N53 8NB 10.3896
148 1EJ0 SAM 10.5556
149 1O97 FAD 10.6061
150 1O97 AMP 10.6061
151 5BW4 SAM 10.8614
152 1LOB MMA 11.5385
153 1BZL FAD 11.6883
154 4JGP PYR 11.9816
155 1V5F FAD 12.6623
156 1V5F TPP 12.6623
157 2WPF WPF 12.6623
158 2WPF FAD 12.6623
159 1EWK GLU 12.987
160 1EFV FAD 13.3117
161 1EFV AMP 13.3117
162 1T32 OHH 13.3929
163 1RJW ETF 13.6364
164 1X87 NAD 14.2857
165 1LES GLC FRU 14.3646
166 1SQL GUN 14.3836
167 1OFS SUC 14.4385
168 2PK4 ACA 15
169 1NBU PH2 15.126
170 2BQP GLC 16.6667
171 1PNO NAP 17.7778
172 5HSA FAS 28.5714
173 5Z84 CHD 28.7671
174 5W97 CHD 28.7671
175 3L9W AMP 35.7143
176 2UYQ SAM 35.7143
177 1M2K APR 38.1526
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