Receptor
PDB id Resolution Class Description Source Keywords
1NUQ 1.9 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC NMN/NAMN ADENYLYLTRANSF COMPLEXED WITH NAAD HOMO SAPIENS NAD BIOSYNTHESIS MITOCHONDRIA PYRIDINE ADENYLYLTRANSFERASECATALYSIS TRANSFERASE
Ref.: STRUCTURAL CHARACTERIZATION OF A HUMAN CYTOSOLIC NM ADENYLYLTRANSFERASE AND IMPLICATION IN HUMAN NAD BIOSYNTHESIS J.BIOL.CHEM. V. 278 13503 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:301;
A:302;
B:303;
B:304;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
DND A:401;
B:402;
Valid;
Valid;
none;
none;
submit data
665.418 C21 H27 N6 O15 P2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NUS 2.2 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC NMN/NAMN ADENYLYLTRANSF COMPLEXED WITH ATP ANALOG AND NMN HOMO SAPIENS NAD BIOSYNTHESIS MITOCHONDRIA PYRIDINE ADENYLYLTRANSFERASECATALYSIS TRANSFERASE
Ref.: STRUCTURAL CHARACTERIZATION OF A HUMAN CYTOSOLIC NM ADENYLYLTRANSFERASE AND IMPLICATION IN HUMAN NAD BIOSYNTHESIS J.BIOL.CHEM. V. 278 13503 2003
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 313 families.
1 1NUS - NMN C11 H16 N2 O8 P c1cc(c[n+]....
2 1NUP - NMN C11 H16 N2 O8 P c1cc(c[n+]....
3 1NUT - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
4 1NUU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1NUQ - DND C21 H27 N6 O15 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 277 families.
1 1NUS - NMN C11 H16 N2 O8 P c1cc(c[n+]....
2 1NUP - NMN C11 H16 N2 O8 P c1cc(c[n+]....
3 1NUT - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
4 1NUU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1NUQ - DND C21 H27 N6 O15 P2 c1cc(c[n+]....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 1NUS - NMN C11 H16 N2 O8 P c1cc(c[n+]....
2 1NUP - NMN C11 H16 N2 O8 P c1cc(c[n+]....
3 1NUT - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
4 1NUU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1NUQ - DND C21 H27 N6 O15 P2 c1cc(c[n+]....
6 1KR2 - TAD C20 H27 N7 O13 P2 S c1c(nc(s1)....
7 1KQO - DND C21 H27 N6 O15 P2 c1cc(c[n+]....
8 1KQN - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DND; Similar ligands found: 299
No: Ligand ECFP6 Tc MDL keys Tc
1 DND 1 1
2 NAD 0.765766 0.972603
3 A3D 0.752212 0.959459
4 NAD TDB 0.727273 0.958904
5 NAD IBO 0.727273 0.958904
6 AMP NAD 0.689655 0.972603
7 A2D 0.659574 0.958904
8 CNA 0.644068 0.972973
9 BA3 0.628866 0.958904
10 AP5 0.622449 0.958904
11 B4P 0.622449 0.958904
12 NHD 0.619835 0.945946
13 ZID 0.619048 0.959459
14 NAP 0.619048 0.959459
15 AR6 0.613861 0.958904
16 APR 0.613861 0.958904
17 NAQ 0.611111 0.910256
18 NA0 0.609375 0.946667
19 ADP 0.606061 0.932432
20 ATP 0.60396 0.932432
21 KG4 0.60396 0.959459
22 HEJ 0.60396 0.932432
23 NAE 0.603175 0.934211
24 TAP 0.601562 0.897436
25 AT4 0.6 0.896104
26 AN2 0.6 0.92
27 AQP 0.598039 0.932432
28 5FA 0.598039 0.932432
29 NFD 0.596774 0.922078
30 8ID 0.596639 0.923077
31 M33 0.594059 0.92
32 CA0 0.594059 0.959459
33 OOB 0.592593 0.972603
34 AGS 0.592233 0.884615
35 AD9 0.592233 0.907895
36 N01 0.592 0.945946
37 OAD 0.590909 0.959459
38 ACP 0.588235 0.907895
39 A1R 0.587156 0.873418
40 DQV 0.581197 0.972603
41 3OD 0.580357 0.959459
42 NDE 0.578947 0.946667
43 HQG 0.574074 0.945946
44 A3R 0.572727 0.873418
45 WAQ 0.571429 0.897436
46 NDC 0.57037 0.910256
47 A22 0.568807 0.945946
48 8LQ 0.568807 0.921053
49 00A 0.567568 0.922078
50 DLL 0.567568 0.972603
51 JNT 0.567568 0.907895
52 ANP 0.566038 0.907895
53 ACQ 0.566038 0.907895
54 ADX 0.563107 0.841463
55 9X8 0.5625 0.909091
56 AMP 0.561224 0.905405
57 A 0.561224 0.905405
58 NGD 0.560976 0.923077
59 5AL 0.560748 0.945946
60 8LE 0.560748 0.909091
61 45A 0.56 0.881579
62 ABM 0.56 0.881579
63 NJP 0.56 0.96
64 50T 0.557692 0.894737
65 ATF 0.555556 0.896104
66 QA7 0.554545 0.909091
67 PRX 0.552381 0.858974
68 NAJ 0.552 0.945946
69 6YZ 0.550459 0.907895
70 SRP 0.550459 0.921053
71 8LH 0.550459 0.921053
72 3UK 0.548673 0.959459
73 V2G 0.546296 0.886076
74 AMO 0.544643 0.946667
75 4AD 0.544643 0.96
76 ADQ 0.544643 0.959459
77 B5V 0.54386 0.946667
78 9SN 0.543103 0.910256
79 NAX 0.540984 0.8875
80 AMP MG 0.54 0.917808
81 FYA 0.53913 0.894737
82 1ZZ 0.53913 0.853659
83 B5M 0.538462 0.934211
84 SON 0.538462 0.921053
85 FA5 0.538462 0.946667
86 GAP 0.537037 0.933333
87 TXE 0.536585 0.922078
88 8QN 0.535714 0.945946
89 F2R 0.535433 0.855422
90 A12 0.533981 0.896104
91 AP2 0.533981 0.896104
92 9JJ 0.533784 0.9
93 48N 0.532787 0.910256
94 PAJ 0.530973 0.898734
95 PR8 0.530435 0.864198
96 NCN 0.53 0.808219
97 6V0 0.528455 0.910256
98 NAI 0.528455 0.922078
99 TXD 0.528455 0.922078
100 AHX 0.526316 0.886076
101 TXA 0.525862 0.946667
102 BIS 0.525862 0.873418
103 KMQ 0.525424 0.921053
104 G3A 0.525 0.910256
105 SRA 0.524752 0.858974
106 OMR 0.524194 0.865854
107 ADP BEF 0.52381 0.931507
108 ADP MG 0.52381 0.931507
109 APC 0.523364 0.896104
110 TAT 0.522936 0.896104
111 T99 0.522936 0.896104
112 25L 0.521368 0.945946
113 G5P 0.520661 0.910256
114 L3W 0.52 0.921053
115 AU1 0.518868 0.907895
116 LAD 0.517241 0.875
117 ME8 0.512821 0.853659
118 PTJ 0.512821 0.886076
119 NB8 0.512821 0.910256
120 B5Y 0.512605 0.934211
121 LAQ 0.512195 0.853659
122 80F 0.51145 0.878049
123 9ZA 0.508772 0.897436
124 5SV 0.508772 0.817073
125 9ZD 0.508772 0.897436
126 OZV 0.508772 0.932432
127 25A 0.508772 0.932432
128 139 0.507812 0.8875
129 ATP MG 0.504587 0.931507
130 ADV 0.504587 0.921053
131 APC MG 0.504587 0.906667
132 ADP PO3 0.504587 0.931507
133 RBY 0.504587 0.921053
134 GTA 0.504065 0.9
135 NDO 0.503704 0.933333
136 EAD 0.50365 0.8875
137 TYM 0.5 0.946667
138 BEF ADP 0.5 0.906667
139 IOT 0.5 0.823529
140 DAL AMP 0.5 0.945946
141 ALF ADP 0.5 0.860759
142 VO4 ADP 0.5 0.907895
143 ANP MG 0.5 0.92
144 NAD BBN 0.5 0.878049
145 T5A 0.496124 0.855422
146 AP0 0.496063 0.886076
147 AFH 0.495935 0.898734
148 4UU 0.495935 0.934211
149 XAH 0.495868 0.831325
150 NAD CJ3 0.493243 0.847059
151 A4P 0.492188 0.835294
152 UP5 0.492063 0.934211
153 4UV 0.491803 0.934211
154 MAP 0.486957 0.884615
155 COD 0.484848 0.804598
156 ADJ 0.484615 0.865854
157 GA7 0.483871 0.896104
158 DZD 0.481203 0.898734
159 BT5 0.481203 0.823529
160 4UW 0.480315 0.898734
161 M24 0.477941 0.8875
162 AOC 0.47619 0.789474
163 4TC 0.472868 0.910256
164 YLP 0.472441 0.833333
165 7MD 0.472 0.876543
166 NBP 0.471429 0.898734
167 LMS 0.471154 0.797619
168 MYR AMP 0.471074 0.853659
169 V47 0.469565 0.824324
170 P1H 0.468531 0.865854
171 AMP DBH 0.467742 0.933333
172 ODP 0.466165 0.923077
173 DSZ 0.466102 0.813953
174 A2R 0.465517 0.945946
175 NAD NDT 0.464968 0.739583
176 PAP 0.464286 0.918919
177 ATP A 0.463415 0.945205
178 ATP A A A 0.463415 0.945205
179 NAJ PZO 0.463235 0.886076
180 YLA 0.462121 0.833333
181 YLB 0.461538 0.833333
182 YLC 0.461538 0.853659
183 8X1 0.461538 0.747253
184 NMN 0.461538 0.851351
185 ARG AMP 0.460317 0.843373
186 G5A 0.460177 0.772727
187 5AS 0.458716 0.752809
188 ADP BMA 0.458333 0.959459
189 NA7 0.458333 0.896104
190 AVV 0.457627 0.8625
191 2A5 0.455357 0.858974
192 P5A 0.454545 0.73913
193 VMS 0.452991 0.781609
194 54H 0.452991 0.781609
195 A7R 0.452381 0.858974
196 ATR 0.451327 0.905405
197 7D4 0.45045 0.846154
198 ITT 0.45045 0.88
199 UPA 0.450382 0.922078
200 LPA AMP 0.449612 0.853659
201 TSB 0.449153 0.811765
202 A5A 0.448276 0.8
203 AYB 0.447761 0.823529
204 HFD 0.447368 0.884615
205 JSQ 0.447368 0.884615
206 TAD 0.445312 0.875
207 SSA 0.444444 0.793103
208 6FA 0.442953 0.855422
209 D4F 0.442857 0.876543
210 ALF ADP 3PG 0.442748 0.875
211 GSU 0.442623 0.793103
212 FB0 0.442177 0.777778
213 AHZ 0.44186 0.853659
214 NSS 0.441667 0.813953
215 BTX 0.441176 0.811765
216 0WD 0.441176 0.910256
217 52H 0.440678 0.772727
218 7D3 0.440367 0.846154
219 5CD 0.44 0.773333
220 8PZ 0.44 0.813953
221 6AD 0.439655 0.851852
222 7MC 0.439394 0.855422
223 9K8 0.439024 0.747253
224 JB6 0.439024 0.873418
225 RAB 0.438776 0.810811
226 ADN 0.438776 0.810811
227 XYA 0.438776 0.810811
228 NVA LMS 0.438017 0.766667
229 53H 0.436975 0.772727
230 5CA 0.436975 0.793103
231 N0B 0.43662 0.855422
232 YSA 0.436508 0.793103
233 A3P 0.436364 0.905405
234 FDA 0.436242 0.825581
235 YLY 0.435714 0.823529
236 LEU LMS 0.434426 0.764045
237 4YB 0.434109 0.795455
238 H1Q 0.433628 0.893333
239 AF3 ADP 3PG 0.431818 0.875
240 3AT 0.431034 0.906667
241 5N5 0.43 0.786667
242 LSS 0.429752 0.755556
243 NPW 0.42963 0.876543
244 NAJ PYZ 0.429577 0.843373
245 FAS 0.427632 0.865854
246 SFD 0.427632 0.747368
247 FAD 0.427632 0.865854
248 KOY 0.427481 0.842105
249 PPS 0.42735 0.819277
250 EP4 0.427184 0.725
251 AR6 AR6 0.426357 0.958904
252 FNK 0.425806 0.797753
253 A4D 0.425743 0.786667
254 B1U 0.425197 0.769231
255 DTA 0.423077 0.779221
256 P5F 0.42236 0.858824
257 CUU 0.421053 0.906667
258 649 0.421053 0.758242
259 WSA 0.421053 0.802326
260 5X8 0.421053 0.779221
261 3AM 0.420561 0.866667
262 4TA 0.42029 0.843373
263 J4G 0.419355 0.909091
264 KAA 0.419355 0.747253
265 NDP 0.419118 0.910256
266 MTA 0.419048 0.74359
267 F2N 0.417178 0.806818
268 NO7 0.416667 0.871795
269 TXP 0.416058 0.910256
270 NZQ 0.416058 0.898734
271 7D5 0.415094 0.820513
272 ARU 0.414634 0.807229
273 6RE 0.412844 0.731707
274 AV2 0.411765 0.857143
275 3DH 0.411215 0.74359
276 A2P 0.410714 0.891892
277 QXP 0.409836 0.77907
278 M2T 0.409524 0.728395
279 SFG 0.408696 0.766234
280 R2V 0.408 0.77907
281 62F 0.407643 0.853659
282 8Q2 0.407407 0.786517
283 38V 0.406897 0.876543
284 DTP 0.40678 0.846154
285 FA9 0.406061 0.855422
286 PUA 0.405594 0.875
287 J7C 0.405405 0.719512
288 A3N 0.405405 0.75641
289 FAY 0.405063 0.876543
290 DG1 0.40411 0.910256
291 1DG 0.40411 0.910256
292 ZAS 0.40367 0.759494
293 RFL 0.402516 0.835294
294 A5D 0.401709 0.779221
295 SA8 0.401709 0.722892
296 CMX 0.401361 0.816092
297 SCO 0.401361 0.816092
298 FAJ 0.401198 0.845238
299 XNP 0.4 0.864198
Similar Ligands (3D)
Ligand no: 1; Ligand: DND; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NUS; Ligand: NMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1nus.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1NUS; Ligand: NMN; 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: 1nus.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1NUS; Ligand: APC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1nus.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1NUS; Ligand: APC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1nus.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1NUS; Ligand: NMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1nus.bio1) has 46 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1NUS; Ligand: NMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1nus.bio1) has 46 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1NUS; Ligand: APC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1nus.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1NUS; Ligand: APC; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1nus.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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