-->
Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAD A:777;
B:778;
C:779;
D:780;
E:781;
F:782;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
XE A:748;
A:749;
A:750;
B:751;
B:752;
B:755;
B:760;
C:753;
C:754;
C:759;
D:761;
D:762;
E:757;
E:758;
F:756;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
131.293 Xe [Xe]
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: NAD; Similar ligands found: 230
No: Ligand ECFP6 Tc MDL keys Tc
1 A3D 0.872727 0.986111
2 NHD 0.821429 0.972222
3 NAP 0.811966 0.986111
4 NFD 0.791304 0.946667
5 NXX 0.765766 0.972603
6 DND 0.765766 0.972603
7 AMP NAD 0.74359 0.972222
8 ZID 0.737705 0.986111
9 NAQ 0.729508 0.934211
10 NAE 0.721311 0.959459
11 NA0 0.712 0.972603
12 TAP 0.704 0.921053
13 NDE 0.689922 0.972603
14 NAJ 0.683333 0.972222
15 NDC 0.679389 0.934211
16 NDO 0.674603 0.958904
17 N01 0.656 0.972222
18 CNA 0.642276 0.972603
19 NBP 0.621212 0.922078
20 8ID 0.609756 0.922078
21 A2D 0.576923 0.958333
22 ADP 0.575472 0.931507
23 NGD 0.574803 0.922078
24 BA3 0.566038 0.958333
25 M33 0.564815 0.918919
26 ADP PO3 0.563636 0.957747
27 B4P 0.560748 0.958333
28 AP5 0.560748 0.958333
29 AN2 0.555556 0.918919
30 AT4 0.555556 0.894737
31 GAP 0.553571 0.932432
32 OOB 0.551724 0.972222
33 CA0 0.550459 0.932432
34 9JJ 0.546053 0.898734
35 HEJ 0.545455 0.931507
36 ACP 0.545455 0.906667
37 ATP 0.545455 0.931507
38 DQV 0.544 0.972222
39 ADP ALF 0.54386 0.883117
40 ALF ADP 0.54386 0.883117
41 DAL AMP 0.543103 0.945205
42 APR 0.540541 0.931507
43 AQP 0.540541 0.931507
44 AR6 0.540541 0.931507
45 5FA 0.540541 0.931507
46 ADP VO4 0.53913 0.945205
47 VO4 ADP 0.53913 0.945205
48 AD9 0.535714 0.906667
49 SAP 0.535714 0.883117
50 AGS 0.535714 0.883117
51 WAQ 0.533333 0.896104
52 ABM 0.53271 0.905405
53 DLL 0.529412 0.972222
54 00A 0.529412 0.921053
55 ACQ 0.526316 0.906667
56 NJP 0.526316 0.959459
57 ANP 0.526316 0.906667
58 OAD 0.525 0.932432
59 ADX 0.522523 0.839506
60 5AL 0.521739 0.945205
61 A1R 0.521008 0.871795
62 9SN 0.520325 0.909091
63 A 0.518868 0.930556
64 AMP 0.518868 0.930556
65 50T 0.517857 0.893333
66 ATF 0.517241 0.894737
67 1ZZ 0.516393 0.851852
68 3OD 0.516393 0.932432
69 SON 0.513514 0.92
70 PRX 0.513274 0.881579
71 6YZ 0.512821 0.906667
72 SRP 0.512821 0.92
73 9X8 0.512397 0.883117
74 ADP BMA 0.512397 0.932432
75 3UK 0.512397 0.958904
76 MYR AMP 0.512195 0.851852
77 NAJ PZO 0.510949 0.909091
78 NMN 0.509434 0.875
79 A3R 0.508333 0.871795
80 B5V 0.508197 0.945946
81 AMP DBH 0.507937 0.906667
82 A22 0.504202 0.945205
83 ATP A A A 0.504 0.971831
84 B5M 0.504 0.933333
85 FA5 0.504 0.945946
86 8QN 0.5 0.945205
87 NAX 0.496183 0.886076
88 TYR AMP 0.496063 0.933333
89 PR8 0.495935 0.8625
90 AMO 0.495868 0.92
91 ADQ 0.495868 0.932432
92 4AD 0.495868 0.933333
93 PAJ 0.495868 0.873418
94 A12 0.495495 0.894737
95 AP2 0.495495 0.894737
96 AHZ 0.492308 0.851852
97 YAP 0.492063 0.933333
98 FYA 0.491935 0.918919
99 AHX 0.491803 0.884615
100 4UU 0.488372 0.933333
101 5SV 0.487603 0.8375
102 TAT 0.487179 0.894737
103 T99 0.487179 0.894737
104 APC 0.486957 0.894737
105 SRA 0.486239 0.881579
106 6V0 0.484848 0.909091
107 NAI 0.484848 0.921053
108 GTA 0.484615 0.898734
109 A A 0.483871 0.958333
110 LAD 0.483871 0.873418
111 AU1 0.482456 0.906667
112 F2R 0.481752 0.831325
113 OMR 0.481203 0.841463
114 TXE 0.481203 0.921053
115 AF3 ADP 3PG 0.481203 0.873418
116 LAQ 0.480916 0.851852
117 G3A 0.48062 0.909091
118 B5Y 0.480315 0.933333
119 NB8 0.48 0.884615
120 TXA 0.48 0.92
121 BIS 0.48 0.871795
122 ME8 0.48 0.851852
123 PTJ 0.48 0.884615
124 139 0.477941 0.886076
125 LPA AMP 0.477273 0.851852
126 AFH 0.476923 0.873418
127 AR6 AR6 0.476923 0.958333
128 G5P 0.476923 0.909091
129 ARG AMP 0.476923 0.841463
130 25L 0.47619 0.945205
131 NAJ PYZ 0.475524 0.864198
132 25A 0.47541 0.958333
133 9ZA 0.47541 0.896104
134 9ZD 0.47541 0.896104
135 DZD 0.47482 0.897436
136 TXD 0.473684 0.921053
137 4UV 0.472868 0.933333
138 TYM 0.470149 0.945946
139 RBY 0.470085 0.894737
140 ADV 0.470085 0.894737
141 4TA 0.467626 0.864198
142 48N 0.466165 0.884615
143 XAH 0.465116 0.851852
144 4UW 0.462687 0.897436
145 M24 0.461538 0.886076
146 80F 0.460993 0.853659
147 IOT 0.459854 0.821429
148 T5A 0.456522 0.853659
149 EAD 0.455782 0.886076
150 MAP 0.455285 0.883117
151 GA7 0.454545 0.894737
152 BT5 0.453901 0.821429
153 A4P 0.452555 0.833333
154 UP5 0.451852 0.933333
155 PAP 0.445378 0.917808
156 4TC 0.445255 0.909091
157 AP0 0.445255 0.884615
158 YLP 0.444444 0.831325
159 P1H 0.443709 0.864198
160 AOC 0.442478 0.810811
161 Z5A 0.439189 0.833333
162 LMS 0.4375 0.817073
163 2A5 0.436975 0.857143
164 A G 0.43662 0.921053
165 G A A A 0.43662 0.909091
166 COD 0.43662 0.802326
167 ADJ 0.435714 0.841463
168 YLB 0.434783 0.831325
169 YLC 0.434783 0.851852
170 U A G G 0.433566 0.921053
171 ATR 0.433333 0.90411
172 7MD 0.432836 0.851852
173 8X1 0.432 0.764045
174 G5A 0.429752 0.790698
175 PO4 PO4 A A A A PO4 0.429688 0.943662
176 TAD 0.42963 0.873418
177 5AS 0.42735 0.770115
178 BTX 0.426573 0.831325
179 YLA 0.425532 0.831325
180 DSZ 0.425197 0.790698
181 NCN 0.424779 0.805556
182 UPA 0.42446 0.921053
183 8PZ 0.424242 0.811765
184 VMS 0.424 0.8
185 54H 0.424 0.8
186 9K8 0.423077 0.744444
187 N0B 0.422819 0.853659
188 6AD 0.422764 0.85
189 AYB 0.422535 0.821429
190 7D3 0.422414 0.844156
191 YLY 0.421769 0.821429
192 TSB 0.420635 0.809524
193 ODP 0.41958 0.922078
194 AV2 0.419355 0.855263
195 FB0 0.419355 0.775281
196 A5A 0.419355 0.819277
197 NNR 0.419048 0.739726
198 A A A 0.418605 0.918919
199 U A 0.417808 0.946667
200 649 0.417266 0.775281
201 NMN AMP PO4 0.416667 0.933333
202 SSA 0.416 0.790698
203 P5A 0.415385 0.755556
204 LSS 0.414062 0.772727
205 A2R 0.412698 0.918919
206 52H 0.412698 0.790698
207 JB6 0.412214 0.896104
208 5N5 0.411215 0.783784
209 YSA 0.410448 0.811765
210 53H 0.409449 0.790698
211 5CA 0.409449 0.790698
212 ITT 0.408333 0.878378
213 7D4 0.408333 0.844156
214 NA7 0.407692 0.894737
215 LEU LMS 0.407692 0.784091
216 5CD 0.407407 0.794521
217 0WD 0.406897 0.909091
218 A3P 0.40678 0.930556
219 HFD 0.406504 0.883117
220 AVV 0.40625 0.860759
221 RAB 0.40566 0.808219
222 XYA 0.40566 0.808219
223 ADN 0.40566 0.808219
224 FDA 0.405063 0.823529
225 GSU 0.40458 0.790698
226 7MC 0.404255 0.831325
227 NSS 0.403101 0.811765
228 6FA 0.402516 0.853659
229 PPS 0.4 0.817073
230 NVA LMS 0.4 0.784091
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
APoc FAQ
Feedback