Receptor
PDB id Resolution Class Description Source Keywords
1U7T 2 Å EC: 1.1.1.35 CRYSTAL STRUCTURE OF ABAD/HSD10 WITH A BOUND INHIBITOR HOMO SAPIENS PROTEIN-INHIBITOR COMPLEX ROSSMANN FOLD OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF HUMAN ABAD/HSD10 WITH A BOUND INHIBITOR: IMPLICATIONS FOR DESIGN OF ALZHEIMER'S D THERAPEUTICS J.MOL.BIOL. V. 342 943 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAD B:502;
Valid;
none;
Ki = 425 uM
663.425 C21 H27 N7 O14 P2 c1cc(...
TDT A:501;
C:503;
D:504;
Valid;
Valid;
Valid;
none;
none;
none;
ic50 = 92 nM
1026.86 C40 H44 N12 O15 P2 S c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1U7T 2 Å EC: 1.1.1.35 CRYSTAL STRUCTURE OF ABAD/HSD10 WITH A BOUND INHIBITOR HOMO SAPIENS PROTEIN-INHIBITOR COMPLEX ROSSMANN FOLD OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF HUMAN ABAD/HSD10 WITH A BOUND INHIBITOR: IMPLICATIONS FOR DESIGN OF ALZHEIMER'S D THERAPEUTICS J.MOL.BIOL. V. 342 943 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1U7T Ki = 425 uM 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 5 families.
1 1E6W - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1E3S - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 1U7T Ki = 425 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1U7T Ki = 425 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1UAY - ADN C10 H13 N5 O4 c1nc(c2c(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
Ligand no: 2; Ligand: TDT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 TDT 1 1
2 NAJ PZO 0.53012 0.826087
3 NAJ PYZ 0.517647 0.791667
4 NMN AMP PO4 0.434286 0.804348
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1U7T; Ligand: NAD; Similar sites found with APoc: 58
This union binding pocket(no: 1) in the query (biounit: 1u7t.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 1XSE NDP 6.51341
2 3O26 NDP 17.2414
3 3ZV6 NAD 34.4828
4 3ZV6 4HB 34.4828
5 5GWT NAD 34.8659
6 5GWT SIN 34.8659
7 4YAG NAI 36.0153
8 2JAH NDP 36.0324
9 2JAP NDP 36.8421
10 4YAC NAI 37.1647
11 5EJ2 NAD 37.931
12 1W8D NAP 37.931
13 1W73 NAP 37.931
14 1ZEM NAD 38.6973
15 1H5Q NAP 38.6973
16 2BGM NAJ 38.8489
17 2BD0 NAP 39.3443
18 1W6U NAP 39.8467
19 4QED NAP 39.9194
20 3AY6 NAI 40.2299
21 3AY6 BGC 40.2299
22 3SJU NDP 42.5287
23 4O0L NDP 42.5287
24 5THQ NDP 42.6471
25 4ITU NAI 43.1227
26 2DKN NAI 43.5294
27 5OVL NAP 43.6782
28 4OSP NAP 43.6782
29 5WUW NAP 44.0613
30 5YSS NAD 44.1406
31 5O42 NAD 44.1606
32 5O42 9JW 44.1606
33 5O42 BGC 44.1606
34 6CI9 NAP 44.4015
35 5OVK NDP 44.5312
36 2AG5 NAD 44.7154
37 5Z2L NDP 44.898
38 1FK8 NAD 45.1362
39 4FC7 COA 45.5939
40 4FC7 NAP 45.5939
41 3GEG NAD 45.749
42 2GDZ NAD 45.977
43 4RF2 NAP 45.977
44 3O03 NAP 46.3602
45 3V1U NAD 46.7433
46 3QWI NAP 46.7433
47 2EWM NAD 46.988
48 3NUG NAD 47.7733
49 1AE1 NAP 47.8927
50 1GEG NAD 48.0469
51 4ZA2 NAD 48.2213
52 1IY8 NAD 48.2759
53 6F9Q NAD 48.659
54 1EDO NAP 48.7705
55 5T2U NAP 48.7903
56 1NFQ NAI 49.2308
57 1GEE NAD 49.4253
58 4NBW NAD 49.8054
59 3A28 NAD 50
60 4URF NAD 50
Pocket No.: 2; Query (leader) PDB : 1U7T; Ligand: TDT; Similar sites found with APoc: 57
This union binding pocket(no: 2) in the query (biounit: 1u7t.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 4HXY NDP 7.66284
2 5O98 NAP 15.7088
3 3TN7 NJP 21.4559
4 3OID NDP 33.7209
5 4YAG NAI 36.0153
6 2JAH NDP 36.0324
7 2JAP NDP 36.8421
8 4YAC NAI 37.1647
9 5EJ2 NAD 37.931
10 1W8D NAP 37.931
11 1W73 NAP 37.931
12 1GZ6 NAI 38.3142
13 1ZEM NAD 38.6973
14 1H5Q NAP 38.6973
15 2BD0 NAP 39.3443
16 1W6U NAP 39.8467
17 4QED NAP 39.9194
18 2Q2V NAD 40.3922
19 3AFN NAP 41.0853
20 3ICC NAP 42.3529
21 3SJU NDP 42.5287
22 4O0L NDP 42.5287
23 5THQ NDP 42.6471
24 1X1T NAD 42.6923
25 5B4T NAD 43.0769
26 5B4T 3HR 43.0769
27 4ITU NAI 43.1227
28 5OVL NAP 43.6782
29 4OSP NAP 43.6782
30 1XHL NDP 44.0613
31 2WSB NAD 44.0945
32 5YSS NAD 44.1406
33 5O42 9JW 44.1606
34 5O42 BGC 44.1606
35 5O42 NAD 44.1606
36 6CI9 NAP 44.4015
37 1JA9 NDP 44.5255
38 2AG5 NAD 44.7154
39 5Z2L NDP 44.898
40 4RF2 NAP 45.977
41 3O03 NAP 46.3602
42 5FEU NAP 46.3602
43 2B4Q NAP 46.3602
44 3QWI NAP 46.7433
45 2EWM NAD 46.988
46 2DTX BMA 47.5096
47 3NUG NAD 47.7733
48 1AE1 NAP 47.8927
49 1GEG NAD 48.0469
50 4ZA2 NAD 48.2213
51 1IY8 NAD 48.2759
52 5T2U NAP 48.7903
53 1NFQ NAI 49.2308
54 1ZK4 AC0 49.4024
55 1ZK4 NAP 49.4024
56 1GEE NAD 49.4253
57 4NBW NAD 49.8054
58 3A28 NAD 50
59 4URF NAD 50
Pocket No.: 3; Query (leader) PDB : 1U7T; Ligand: TDT; 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: 1u7t.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1U7T; Ligand: TDT; 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: 1u7t.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
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