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Receptor
PDB id Resolution Class Description Source Keywords
1KQO 2.5 Å EC: 2.7.7.1 CRYSTAL STRUCTURE OF NMN/NAMN ADENYLYLTRANSFERASE COMPLEXED DEAMIDO-NAD HOMO SAPIENS NUCLEOTIDYLTRANSFERASE SUPERFAMILY TRANSFERASE
Ref.: STRUCTURE OF HHUMAN OF NICOTINAMIDE/NICOTINIC ACID MONONUCLEOTIDE ADENYLYLTRANSFERASE. BASIS FOR THE D SUBSTRATE SPECIFICITY AND ACTIVATION OF THE ONCOLYT TIAZOFURIN. J.BIOL.CHEM. V. 277 13148 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DND A:482;
B:483;
C:484;
D:485;
E:486;
F:487;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
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
1KQN 2.2 Å EC: 2.7.7.1 CRYSTAL STRUCTURE OF NMN/NAMN ADENYLYLTRANSFERASE COMPLEXED WITH NAD HOMO SAPIENS NUCLEOTIDYLTRANSFERASE SUPERFAMILY
Ref.: STRUCTURE OF HUMAN NICOTINAMIDE/NICOTONIC ACID MONONUCLEOTIDE ADENYLYLTRANSFERASE. BASIS FOR THE DUAL SUBSTRATE SPECIFICITY AND ACTIVATION OF THE ONCOLYTIC AGENT TIAZOFURIN. J.BIOL.CHEM. V. 277 13148 2003
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1KR2 - TAD C20 H27 N7 O13 P2 S c1c(nc(s1)....
2 1KQO - DND C21 H27 N6 O15 P2 c1cc(c[n+]....
3 1KQN - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1KR2 - TAD C20 H27 N7 O13 P2 S c1c(nc(s1)....
2 1KQO - DND C21 H27 N6 O15 P2 c1cc(c[n+]....
3 1KQN - NAD C21 H27 N7 O14 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 187 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 - NXX 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
Ligand no: 1; Ligand: DND; Similar ligands found: 271
No: Ligand ECFP6 Tc MDL keys Tc
1 DND 1 1
2 NXX 1 1
3 NAD 0.765766 0.972603
4 A3D 0.752212 0.959459
5 AMP NAD 0.689655 0.972603
6 A2D 0.659574 0.958904
7 CNA 0.644068 0.972973
8 BA3 0.628866 0.958904
9 B4P 0.622449 0.958904
10 AP5 0.622449 0.958904
11 NHD 0.619835 0.945946
12 ZID 0.619048 0.959459
13 NAP 0.619048 0.959459
14 AR6 0.613861 0.958904
15 APR 0.613861 0.958904
16 NAQ 0.611111 0.910256
17 NA0 0.609375 0.946667
18 ADP 0.606061 0.932432
19 ATP 0.60396 0.932432
20 HEJ 0.60396 0.932432
21 NAE 0.603175 0.934211
22 TAP 0.601562 0.897436
23 AN2 0.6 0.92
24 AT4 0.6 0.896104
25 AQP 0.598039 0.932432
26 5FA 0.598039 0.932432
27 NFD 0.596774 0.922078
28 8ID 0.596639 0.923077
29 CA0 0.594059 0.959459
30 M33 0.594059 0.92
31 OOB 0.592593 0.972603
32 AGS 0.592233 0.884615
33 SAP 0.592233 0.884615
34 AD9 0.592233 0.907895
35 N01 0.592 0.945946
36 OAD 0.590909 0.959459
37 ACP 0.588235 0.907895
38 A1R 0.587156 0.873418
39 DQV 0.581197 0.972603
40 3OD 0.580357 0.959459
41 NDE 0.578947 0.946667
42 A3R 0.572727 0.873418
43 WAQ 0.571429 0.897436
44 NDC 0.57037 0.910256
45 A22 0.568807 0.945946
46 DLL 0.567568 0.972603
47 00A 0.567568 0.922078
48 ACQ 0.566038 0.907895
49 ANP 0.566038 0.907895
50 ADX 0.563107 0.841463
51 9X8 0.5625 0.909091
52 A 0.561224 0.905405
53 AMP 0.561224 0.905405
54 NGD 0.560976 0.923077
55 5AL 0.560748 0.945946
56 ABM 0.56 0.881579
57 NJP 0.56 0.96
58 50T 0.557692 0.894737
59 ATF 0.555556 0.896104
60 PRX 0.552381 0.858974
61 NAJ 0.552 0.945946
62 6YZ 0.550459 0.907895
63 SRP 0.550459 0.921053
64 3UK 0.548673 0.959459
65 4AD 0.544643 0.96
66 AMO 0.544643 0.946667
67 ADQ 0.544643 0.959459
68 B5V 0.54386 0.946667
69 9SN 0.543103 0.910256
70 NAX 0.540984 0.8875
71 FYA 0.53913 0.894737
72 1ZZ 0.53913 0.853659
73 SON 0.538462 0.921053
74 B5M 0.538462 0.934211
75 FA5 0.538462 0.946667
76 GAP 0.537037 0.933333
77 TXE 0.536585 0.922078
78 8QN 0.535714 0.945946
79 F2R 0.535433 0.855422
80 AP2 0.533981 0.896104
81 A12 0.533981 0.896104
82 9JJ 0.533784 0.9
83 48N 0.532787 0.910256
84 PAJ 0.530973 0.898734
85 PR8 0.530435 0.864198
86 NCN 0.53 0.808219
87 TXD 0.528455 0.922078
88 6V0 0.528455 0.910256
89 NAI 0.528455 0.922078
90 AHX 0.526316 0.886076
91 BIS 0.525862 0.873418
92 TXA 0.525862 0.946667
93 YAP 0.525424 0.934211
94 G3A 0.525 0.910256
95 SRA 0.524752 0.858974
96 OMR 0.524194 0.865854
97 APC 0.523364 0.896104
98 TAT 0.522936 0.896104
99 T99 0.522936 0.896104
100 25L 0.521368 0.945946
101 G5P 0.520661 0.910256
102 AU1 0.518868 0.907895
103 LAD 0.517241 0.875
104 ME8 0.512821 0.853659
105 NB8 0.512821 0.910256
106 PTJ 0.512821 0.886076
107 B5Y 0.512605 0.934211
108 LAQ 0.512195 0.853659
109 80F 0.51145 0.878049
110 5SV 0.508772 0.817073
111 9ZD 0.508772 0.897436
112 25A 0.508772 0.932432
113 9ZA 0.508772 0.897436
114 139 0.507812 0.8875
115 RBY 0.504587 0.921053
116 ADP PO3 0.504587 0.931507
117 ADV 0.504587 0.921053
118 GTA 0.504065 0.9
119 NDO 0.503704 0.933333
120 EAD 0.50365 0.8875
121 ALF ADP 0.5 0.860759
122 DAL AMP 0.5 0.945946
123 ADP ALF 0.5 0.860759
124 IOT 0.5 0.823529
125 TYM 0.5 0.946667
126 T5A 0.496124 0.855422
127 AP0 0.496063 0.886076
128 4UU 0.495935 0.934211
129 AFH 0.495935 0.898734
130 XAH 0.495868 0.831325
131 A4P 0.492188 0.835294
132 UP5 0.492063 0.934211
133 4UV 0.491803 0.934211
134 MAP 0.486957 0.884615
135 COD 0.484848 0.804598
136 ADJ 0.484615 0.865854
137 GA7 0.483871 0.896104
138 VO4 ADP 0.482456 0.92
139 ADP VO4 0.482456 0.92
140 DZD 0.481203 0.898734
141 BT5 0.481203 0.823529
142 4UW 0.480315 0.898734
143 TYR AMP 0.479675 0.934211
144 M24 0.477941 0.8875
145 AOC 0.47619 0.789474
146 4TC 0.472868 0.910256
147 YLP 0.472441 0.833333
148 7MD 0.472 0.876543
149 NBP 0.471429 0.898734
150 LMS 0.471154 0.797619
151 MYR AMP 0.471074 0.853659
152 P1H 0.468531 0.865854
153 AMP DBH 0.467742 0.933333
154 A A 0.466667 0.932432
155 ODP 0.466165 0.923077
156 DSZ 0.466102 0.813953
157 A2R 0.465517 0.945946
158 PAP 0.464286 0.918919
159 ATP A A A 0.463415 0.945205
160 NAJ PZO 0.463235 0.886076
161 YLA 0.462121 0.833333
162 YLC 0.461538 0.853659
163 YLB 0.461538 0.833333
164 8X1 0.461538 0.747253
165 NMN 0.461538 0.851351
166 ARG AMP 0.460317 0.843373
167 G5A 0.460177 0.772727
168 5AS 0.458716 0.752809
169 NA7 0.458333 0.896104
170 ADP BMA 0.458333 0.959459
171 AVV 0.457627 0.8625
172 2A5 0.455357 0.858974
173 P5A 0.454545 0.73913
174 VMS 0.452991 0.781609
175 54H 0.452991 0.781609
176 ATR 0.451327 0.905405
177 7D4 0.45045 0.846154
178 ITT 0.45045 0.88
179 UPA 0.450382 0.922078
180 LPA AMP 0.449612 0.853659
181 TSB 0.449153 0.811765
182 A5A 0.448276 0.8
183 AYB 0.447761 0.823529
184 HFD 0.447368 0.884615
185 TAD 0.445312 0.875
186 SSA 0.444444 0.793103
187 6FA 0.442953 0.855422
188 GSU 0.442623 0.793103
189 FB0 0.442177 0.777778
190 AHZ 0.44186 0.853659
191 NSS 0.441667 0.813953
192 0WD 0.441176 0.910256
193 BTX 0.441176 0.811765
194 52H 0.440678 0.772727
195 7D3 0.440367 0.846154
196 5CD 0.44 0.773333
197 8PZ 0.44 0.813953
198 6AD 0.439655 0.851852
199 7MC 0.439394 0.855422
200 9K8 0.439024 0.747253
201 JB6 0.439024 0.873418
202 XYA 0.438776 0.810811
203 RAB 0.438776 0.810811
204 ADN 0.438776 0.810811
205 NVA LMS 0.438017 0.766667
206 5CA 0.436975 0.793103
207 53H 0.436975 0.772727
208 N0B 0.43662 0.855422
209 YSA 0.436508 0.793103
210 A3P 0.436364 0.905405
211 FDA 0.436242 0.825581
212 YLY 0.435714 0.823529
213 LEU LMS 0.434426 0.766667
214 4YB 0.434109 0.795455
215 AF3 ADP 3PG 0.431818 0.875
216 3AT 0.431034 0.906667
217 5N5 0.43 0.786667
218 LSS 0.429752 0.755556
219 NPW 0.42963 0.876543
220 NAJ PYZ 0.429577 0.843373
221 SFD 0.427632 0.747368
222 FAS 0.427632 0.865854
223 FAD 0.427632 0.865854
224 PPS 0.42735 0.819277
225 EP4 0.427184 0.725
226 AR6 AR6 0.426357 0.958904
227 FNK 0.425806 0.797753
228 A4D 0.425743 0.786667
229 DTA 0.423077 0.779221
230 P5F 0.42236 0.858824
231 649 0.421053 0.758242
232 WSA 0.421053 0.802326
233 5X8 0.421053 0.779221
234 3AM 0.420561 0.866667
235 A G 0.42029 0.897436
236 G A A A 0.42029 0.886076
237 4TA 0.42029 0.843373
238 KAA 0.419355 0.747253
239 NDP 0.419118 0.910256
240 MTA 0.419048 0.74359
241 U A G G 0.417266 0.897436
242 F2N 0.417178 0.806818
243 TXP 0.416058 0.910256
244 NZQ 0.416058 0.898734
245 7D5 0.415094 0.820513
246 ARU 0.414634 0.807229
247 6RE 0.412844 0.731707
248 AV2 0.411765 0.857143
249 A A A 0.41129 0.894737
250 3DH 0.411215 0.74359
251 A2P 0.410714 0.891892
252 M2T 0.409524 0.728395
253 SFG 0.408696 0.766234
254 62F 0.407643 0.853659
255 8Q2 0.407407 0.786517
256 DTP 0.40678 0.846154
257 FA9 0.406061 0.855422
258 PUA 0.405594 0.875
259 J7C 0.405405 0.719512
260 A3N 0.405405 0.75641
261 FAY 0.405063 0.876543
262 1DG 0.40411 0.910256
263 DG1 0.40411 0.910256
264 ZAS 0.40367 0.759494
265 RFL 0.402516 0.835294
266 SA8 0.401709 0.722892
267 A5D 0.401709 0.779221
268 U A 0.401408 0.922078
269 SCO 0.401361 0.816092
270 CMX 0.401361 0.816092
271 XNP 0.4 0.864198
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KQN; Ligand: NAD; Similar sites found with APoc: 115
This union binding pocket(no: 1) in the query (biounit: 1kqn.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 3GDN MXN 1.79211
2 3B8I OXL 1.79211
3 3AFH GSU 1.79211
4 1OXV ANP 1.79211
5 4G7A AZM 2.01613
6 5DK4 5BX 2.15054
7 5DK4 ATP 2.15054
8 5OKT 9XK 2.15054
9 1R6U TYM 2.15054
10 2XOC ADP 2.29885
11 3C8Z 5CA 2.50896
12 2PID YSA 2.50896
13 1JIL 485 2.50896
14 5KJW 53C 2.50896
15 4X5S AZM 2.58621
16 1C3Q TZE 2.8169
17 2FPU HSO 2.84091
18 4MAF ADX 2.86738
19 1ON3 DXX 2.86738
20 4ETZ C2E 2.86738
21 3FSY SCA 2.86738
22 4IF4 BEF 2.88462
23 3NOJ PYR 2.94118
24 5NM7 GLY 3.00752
25 5Y0N ATP 3.22581
26 5Y0Q APC 3.22581
27 4NYT PC 3.22581
28 3BMQ AX5 3.22581
29 5OCM 9RH 3.22581
30 5Z5I XYP 3.22581
31 4TWL ASC 3.25203
32 5XET ME8 3.58423
33 4NTO 1PW 3.86473
34 6F5W KG1 3.94265
35 1V47 ADX 3.94265
36 3COW 52H 3.94265
37 4KBF AMP 3.94265
38 4M7F BM3 3.9823
39 4OOP DUP 4.21687
40 3IB1 IMN 4.30108
41 4PTN PYR 4.30108
42 5O0J GLC 4.30108
43 5W8X UDP 4.30108
44 1NXJ TLA 4.37158
45 5H9Q TD2 4.51613
46 3ZIU LSS 4.6595
47 2QLU ADE 4.6595
48 1UPR 4IP 4.87805
49 2XZ9 PYR 5.01792
50 1TZD ADP 5.09091
51 3KFL ME8 5.37634
52 5E5U MLI 5.52764
53 1P6O HPY 5.59006
54 5X3D 7XL 5.625
55 2V0C LEU LMS 5.73477
56 2ACV UDP 5.73477
57 4LFL TG6 5.81395
58 1Q7L GLY 6.06061
59 1PFY MSP 6.09319
60 4J75 TYM 6.09319
61 2GKS ADP 6.45161
62 1JZS MRC 6.81004
63 3N2O AG2 6.81004
64 4K7O EKZ 7.14286
65 3HQP OXL 7.16846
66 1GPM AMP 7.16846
67 3QH2 3NM 7.23982
68 5CX6 CDP 7.52688
69 1MID LAP 7.69231
70 2X1L ADN 7.8853
71 5C9P FUC 7.8853
72 3ND6 ATP 8.18713
73 3BP1 GUN 8.24373
74 5Y0T TAT 8.60215
75 1OD6 PNS 8.75
76 3HL4 CDC 8.8983
77 6FEA HCA 8.96057
78 5T7I LAT NAG GAL 9.03226
79 3FIU POP 9.23695
80 5GLN XYP XYP XYP 9.319
81 2UYQ SAM 9.319
82 1KC7 PPR 9.67742
83 5FJJ MAN 9.67742
84 2WEL K88 10.0358
85 3TK1 GDP 10.0358
86 1K4M NAD 10.3286
87 1F9A ATP 10.7143
88 2X3F APC 10.7527
89 1YUM NCN 11.157
90 3L6R MLI 11.4695
91 1Q19 SSC 11.828
92 2X0K PPV 11.828
93 2ZJ5 ADP 12.1864
94 5LLT DND 12.2066
95 2H29 DND 12.6984
96 5G6U TRP 13.0268
97 1Q5H DUD 13.6054
98 3P48 DUP 13.6054
99 4USI AKG 14.2857
100 3VPD BUA 14.3369
101 2Y69 CHD 18.5567
102 3K9W ADE 19.2513
103 3K9W 4PS 19.2513
104 3NBK PNS 19.774
105 1N1D C2G 20.155
106 6CHP F0Y 21.118
107 1O6B ADP 21.8935
108 1VLH PNS 21.9653
109 5DNK SAH 22.2222
110 3UC5 ATP 22.293
111 4NAT ADP 22.5
112 4NAT 2W5 22.5
113 3X1M COA 22.6415
114 5O0B 9FE 22.8395
115 2QTR NXX 28.0423
Pocket No.: 2; Query (leader) PDB : 1KQN; Ligand: NAD; Similar sites found with APoc: 12
This union binding pocket(no: 2) in the query (biounit: 1kqn.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 1R6T TYM 2.15054
2 3K7S R52 2.23464
3 4K6B GLU 2.48447
4 1LTH NAD 2.50896
5 3BMO AX4 3.22581
6 5HCN DAO 3.44828
7 1K3A ACP 3.94265
8 3JQ7 DX2 5.37634
9 3E3U NVC 5.58376
10 2WMC MGP 6.74157
11 4GV8 DUP 9.46746
12 5HP8 PYR 12.0968
Pocket No.: 3; Query (leader) PDB : 1KQN; Ligand: NAD; Similar sites found with APoc: 15
This union binding pocket(no: 3) in the query (biounit: 1kqn.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 5OCQ CIT 1.79211
2 5FPE 3TR 2.15054
3 3PMA SCR 2.3166
4 4WBD CIT 2.50896
5 4RDL FUC GAL NDG FUC 2.50896
6 3I8T LBT 3.04878
7 4CM4 4NR 3.22581
8 1VBH PEP 4.30108
9 5DT6 GLU 4.49438
10 4LIK CIT 4.6595
11 1U72 NDP 5.37634
12 1U72 MTX 5.37634
13 1VMK GUN 5.41516
14 5YF1 SFG 7.52688
15 1DCP HBI 25.9615
Pocket No.: 4; Query (leader) PDB : 1KQN; Ligand: NAD; Similar sites found with APoc: 8
This union binding pocket(no: 4) in the query (biounit: 1kqn.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 1XF1 CIT 3.22581
2 4COQ SAN 3.64372
3 5O0J 8BR 4.30108
4 3W9F I3P 4.61538
5 3X01 AMP 5.01792
6 5O74 GDP 5.07614
7 2D6M LBT 5.66038
8 6MDE MEV 7.52688
Pocket No.: 5; Query (leader) PDB : 1KQN; Ligand: NAD; Similar sites found with APoc: 4
This union binding pocket(no: 5) in the query (biounit: 1kqn.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 4D06 X8W 2.50896
2 4K39 SAM 3.22581
3 3A75 GLU 3.24324
4 4ZGM 32M 8.19672
Pocket No.: 6; Query (leader) PDB : 1KQN; Ligand: NAD; Similar sites found with APoc: 3
This union binding pocket(no: 6) in the query (biounit: 1kqn.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 5N5U AMP 2.15054
2 1JPA ANP 3.58423
3 1ZX5 LFR 5.33333
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