Receptor
PDB id Resolution Class Description Source Keywords
3c7d 2.5 Å EC: 1.5.1.11 A STRUCTURAL BASIS FOR SUBSTRATE AND STEREO SELECTIVITY IN OCTOPINE DEHYDROGENASE (ODH-NADH-PYRUVATE) PECTEN MAXIMUS (D L) STEREOSPECIFIC OPINE DEHYDROGENASE OXIDOREDUCTASE
Ref.: A STRUCTURAL BASIS FOR SUBSTRATE SELECTIVITY AND STEREOSELECTIVITY IN OCTOPINE DEHYDROGENASE FROM PECTEN MAXIMUS. J.MOL.BIOL. V. 381 200 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAD B:405;
 Valid;
 none;
 submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
PYR B:406;
 Valid;
 none;
 submit data
88.062 C3 H4 O3 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3C7A 2.1 Å EC: 1.5.1.11 A STRUCTURAL BASIS FOR SUBSTRATE AND STEREO SELECTIVITY IN O DEHYDROGENASE (ODH-NADH) PECTEN MAXIMUS (D L) STEREOSPECIFIC OPINE DEHYDROGENAS OXIDORECUTASE OXIDOREDUCTASE
Ref.: A STRUCTURAL BASIS FOR SUBSTRATE SELECTIVITY AND STEREOSELECTIVITY IN OCTOPINE DEHYDROGENASE FROM PE MAXIMUS. J.MOL.BIOL. V. 381 200 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3C7D - PYR C3 H4 O3 CC(=O)C(=O....
2 3C7A - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3C7D - PYR C3 H4 O3 CC(=O)C(=O....
2 3C7A - 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 1 families.
1 3C7D - PYR C3 H4 O3 CC(=O)C(=O....
2 3C7A - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NAD; Similar ligands found: 251
No: Ligand ECFP6 Tc MDL keys Tc
1 NAD IBO 0.885714 0.985915
2 NAD TDB 0.885714 0.985915
3 A3D 0.872727 0.986111
4 NHD 0.821429 0.972222
5 NAP 0.811966 0.986111
6 NFD 0.791304 0.946667
7 DND 0.765766 0.972603
8 AMP NAD 0.74359 0.972222
9 ZID 0.737705 0.986111
10 NAQ 0.729508 0.934211
11 NAE 0.721311 0.959459
12 NA0 0.712 0.972603
13 TAP 0.704 0.921053
14 NDE 0.689922 0.972603
15 NAJ 0.683333 0.972222
16 NDC 0.679389 0.934211
17 NDO 0.674603 0.958904
18 N01 0.656 0.972222
19 CNA 0.642276 0.972603
20 NBP 0.621212 0.922078
21 NAD BBN 0.609929 0.876543
22 8ID 0.609756 0.922078
23 NAD CJ3 0.601399 0.845238
24 ADP MG 0.584906 0.957747
25 ADP BEF 0.584906 0.957747
26 A2D 0.576923 0.958333
27 ADP 0.575472 0.931507
28 NGD 0.574803 0.922078
29 BA3 0.566038 0.958333
30 NAD NDT 0.565789 0.755319
31 M33 0.564815 0.918919
32 ADP PO3 0.563636 0.957747
33 ATP MG 0.563636 0.957747
34 AP5 0.560748 0.958333
35 B4P 0.560748 0.958333
36 BEF ADP 0.558559 0.931507
37 VO4 ADP 0.557522 0.932432
38 AT4 0.555556 0.894737
39 AN2 0.555556 0.918919
40 GAP 0.553571 0.932432
41 OOB 0.551724 0.972222
42 CA0 0.550459 0.932432
43 9JJ 0.546053 0.898734
44 ATP 0.545455 0.931507
45 HEJ 0.545455 0.931507
46 ACP 0.545455 0.906667
47 KG4 0.545455 0.932432
48 DQV 0.544 0.972222
49 ALF ADP 0.54386 0.883117
50 ANP MG 0.54386 0.945205
51 DAL AMP 0.543103 0.945205
52 8LQ 0.543103 0.92
53 AQP 0.540541 0.931507
54 APR 0.540541 0.931507
55 AR6 0.540541 0.931507
56 5FA 0.540541 0.931507
57 AGS 0.535714 0.883117
58 AD9 0.535714 0.906667
59 WAQ 0.533333 0.896104
60 ABM 0.53271 0.905405
61 45A 0.53271 0.905405
62 QA7 0.529915 0.907895
63 DLL 0.529412 0.972222
64 00A 0.529412 0.921053
65 AMP MG 0.528302 0.943662
66 ANP 0.526316 0.906667
67 NJP 0.526316 0.959459
68 ACQ 0.526316 0.906667
69 OAD 0.525 0.932432
70 ADX 0.522523 0.839506
71 8LE 0.521739 0.907895
72 5AL 0.521739 0.945205
73 A1R 0.521008 0.871795
74 9SN 0.520325 0.909091
75 A 0.518868 0.930556
76 AMP 0.518868 0.930556
77 50T 0.517857 0.893333
78 ATF 0.517241 0.894737
79 3OD 0.516393 0.932432
80 1ZZ 0.516393 0.851852
81 SON 0.513514 0.92
82 PRX 0.513274 0.881579
83 SRP 0.512821 0.92
84 8LH 0.512821 0.92
85 6YZ 0.512821 0.906667
86 3UK 0.512397 0.958904
87 9X8 0.512397 0.883117
88 ADP BMA 0.512397 0.932432
89 MYR AMP 0.512195 0.851852
90 NAJ PZO 0.510949 0.909091
91 NMN 0.509434 0.875
92 HQG 0.508475 0.918919
93 A3R 0.508333 0.871795
94 B5V 0.508197 0.945946
95 AMP DBH 0.507937 0.906667
96 A22 0.504202 0.945205
97 JNT 0.504132 0.906667
98 FA5 0.504 0.945946
99 ATP A 0.504 0.971831
100 ATP A A A 0.504 0.971831
101 B5M 0.504 0.933333
102 8QN 0.5 0.945205
103 NAX 0.496183 0.886076
104 PR8 0.495935 0.8625
105 ADQ 0.495868 0.932432
106 AMO 0.495868 0.92
107 4AD 0.495868 0.933333
108 PAJ 0.495868 0.873418
109 V2G 0.495726 0.884615
110 APC MG 0.495652 0.931507
111 A12 0.495495 0.894737
112 AP2 0.495495 0.894737
113 ALF ADP 3PG 0.492424 0.873418
114 AHZ 0.492308 0.851852
115 FYA 0.491935 0.918919
116 AHX 0.491803 0.884615
117 4UU 0.488372 0.933333
118 5SV 0.487603 0.8375
119 T99 0.487179 0.894737
120 TAT 0.487179 0.894737
121 APC 0.486957 0.894737
122 SRA 0.486239 0.881579
123 6V0 0.484848 0.909091
124 NAI 0.484848 0.921053
125 GTA 0.484615 0.898734
126 LAD 0.483871 0.873418
127 AU1 0.482456 0.906667
128 F2R 0.481752 0.831325
129 TXE 0.481203 0.921053
130 OMR 0.481203 0.841463
131 AF3 ADP 3PG 0.481203 0.873418
132 LAQ 0.480916 0.851852
133 G3A 0.48062 0.909091
134 B5Y 0.480315 0.933333
135 NB8 0.48 0.884615
136 TXA 0.48 0.92
137 BIS 0.48 0.871795
138 PTJ 0.48 0.884615
139 ME8 0.48 0.851852
140 139 0.477941 0.886076
141 LPA AMP 0.477273 0.851852
142 G5P 0.476923 0.909091
143 AFH 0.476923 0.873418
144 AR6 AR6 0.476923 0.958333
145 ARG AMP 0.476923 0.841463
146 25L 0.47619 0.945205
147 NAJ PYZ 0.475524 0.864198
148 9ZA 0.47541 0.896104
149 9ZD 0.47541 0.896104
150 OZV 0.47541 0.931507
151 25A 0.47541 0.958333
152 DZD 0.47482 0.897436
153 TXD 0.473684 0.921053
154 4UV 0.472868 0.933333
155 TYM 0.470149 0.945946
156 ADV 0.470085 0.894737
157 RBY 0.470085 0.894737
158 A7R 0.469231 0.857143
159 KMQ 0.46875 0.894737
160 4TA 0.467626 0.864198
161 48N 0.466165 0.884615
162 XAH 0.465116 0.851852
163 4UW 0.462687 0.897436
164 M24 0.461538 0.886076
165 80F 0.460993 0.853659
166 IOT 0.459854 0.821429
167 T5A 0.456522 0.853659
168 L3W 0.455882 0.92
169 EAD 0.455782 0.886076
170 MAP 0.455285 0.883117
171 GA7 0.454545 0.894737
172 BT5 0.453901 0.821429
173 A4P 0.452555 0.833333
174 UP5 0.451852 0.933333
175 PAP 0.445378 0.917808
176 AP0 0.445255 0.884615
177 4TC 0.445255 0.909091
178 YLP 0.444444 0.831325
179 P1H 0.443709 0.864198
180 AOC 0.442478 0.810811
181 Z5A 0.439189 0.833333
182 LMS 0.4375 0.817073
183 2A5 0.436975 0.857143
184 COD 0.43662 0.802326
185 ADJ 0.435714 0.841463
186 YLC 0.434783 0.851852
187 YLB 0.434783 0.831325
188 ATR 0.433333 0.90411
189 7MD 0.432836 0.851852
190 8X1 0.432 0.764045
191 G5A 0.429752 0.790698
192 PO4 PO4 A A A A PO4 0.429688 0.943662
193 TAD 0.42963 0.873418
194 D4F 0.428571 0.875
195 5AS 0.42735 0.770115
196 BTX 0.426573 0.831325
197 YLA 0.425532 0.831325
198 DSZ 0.425197 0.790698
199 NCN 0.424779 0.805556
200 UPA 0.42446 0.921053
201 8PZ 0.424242 0.811765
202 VMS 0.424 0.8
203 54H 0.424 0.8
204 9K8 0.423077 0.744444
205 N0B 0.422819 0.853659
206 6AD 0.422764 0.85
207 AYB 0.422535 0.821429
208 7D3 0.422414 0.844156
209 YLY 0.421769 0.821429
210 TSB 0.420635 0.809524
211 ODP 0.41958 0.922078
212 A5A 0.419355 0.819277
213 FB0 0.419355 0.775281
214 AV2 0.419355 0.855263
215 NNR 0.419048 0.739726
216 LEU LMS 0.418605 0.761364
217 649 0.417266 0.775281
218 H1Q 0.416667 0.917808
219 NMN AMP PO4 0.416667 0.933333
220 SSA 0.416 0.790698
221 P5A 0.415385 0.755556
222 LSS 0.414062 0.772727
223 52H 0.412698 0.790698
224 A2R 0.412698 0.918919
225 JB6 0.412214 0.896104
226 5N5 0.411215 0.783784
227 YSA 0.410448 0.811765
228 B1U 0.410448 0.786517
229 53H 0.409449 0.790698
230 5CA 0.409449 0.790698
231 ITT 0.408333 0.878378
232 7D4 0.408333 0.844156
233 NA7 0.407692 0.894737
234 5CD 0.407407 0.794521
235 0WD 0.406897 0.909091
236 A3P 0.40678 0.930556
237 HFD 0.406504 0.883117
238 JSQ 0.406504 0.883117
239 AVV 0.40625 0.860759
240 RAB 0.40566 0.808219
241 XYA 0.40566 0.808219
242 ADN 0.40566 0.808219
243 FDA 0.405063 0.823529
244 CUU 0.404959 0.905405
245 V47 0.404762 0.821918
246 GSU 0.40458 0.790698
247 7MC 0.404255 0.831325
248 NSS 0.403101 0.811765
249 6FA 0.402516 0.853659
250 PPS 0.4 0.817073
251 NVA LMS 0.4 0.784091
Ligand no: 2; Ligand: PYR; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 PYR 1 1
2 ACY 0.636364 0.636364
3 OXD 0.545455 0.642857
4 F50 0.428571 0.6
5 2KT 0.411765 0.733333
6 AAE 0.411765 0.625
7 KIV 0.411765 0.785714
Similar Ligands (3D)
Ligand no: 1; Ligand: NAD; Similar ligands found: 4
No: Ligand Similarity coefficient
1 NAD 1.0000
2 NDP 0.9403
3 TXP 0.8813
4 NZQ 0.8708
Ligand no: 2; Ligand: PYR; Similar ligands found: 403
No: Ligand Similarity coefficient
1 OXM 1.0000
2 HBS 1.0000
3 HBR 1.0000
4 NAK 1.0000
5 ALQ 1.0000
6 DAL 1.0000
7 ALA 1.0000
8 NIS 1.0000
9 2OP 1.0000
10 LAC 1.0000
11 PYM 1.0000
12 OXL 1.0000
13 BUO 1.0000
14 HGY 1.0000
15 5Y9 1.0000
16 TF4 0.9897
17 THR 0.9859
18 BU4 0.9801
19 DXX 0.9793
20 39J 0.9787
21 MB3 0.9783
22 DGY 0.9781
23 03W 0.9781
24 1AC 0.9772
25 AOA 0.9760
26 SER 0.9754
27 3ZS 0.9752
28 BAL 0.9734
29 PPI 0.9734
30 3OH 0.9733
31 HSL 0.9723
32 3PY 0.9721
33 KSW 0.9709
34 DSN 0.9707
35 BMD 0.9701
36 FAH 0.9700
37 HIU 0.9691
38 NIE 0.9688
39 GLV 0.9687
40 HUI 0.9681
41 GLY 0.9679
42 J3K 0.9679
43 CYS 0.9678
44 DE2 0.9673
45 3TR 0.9670
46 KG7 0.9663
47 4AX 0.9663
48 A3B 0.9661
49 DBB 0.9661
50 2RA 0.9657
51 2A3 0.9652
52 2AI 0.9651
53 ALF 0.9650
54 0PY 0.9650
55 DMI 0.9642
56 3MT 0.9641
57 6SP 0.9637
58 1CB 0.9637
59 SAR 0.9628
60 GBL 0.9626
61 HOW 0.9623
62 AKR 0.9623
63 2MZ 0.9618
64 AMT 0.9618
65 1MZ 0.9611
66 2A1 0.9611
67 7EX 0.9610
68 MMZ 0.9609
69 DCY 0.9605
70 MR3 0.9604
71 GOA 0.9603
72 C2N 0.9599
73 5MP 0.9594
74 B20 0.9593
75 BAQ 0.9591
76 4MZ 0.9590
77 HAE 0.9589
78 BUA 0.9583
79 BNZ 0.9582
80 P1R 0.9581
81 C5J 0.9580
82 GOL 0.9579
83 F3V 0.9576
84 PHZ 0.9575
85 NHY 0.9574
86 SMB 0.9571
87 ABA 0.9571
88 61G 0.9565
89 HVB 0.9565
90 AGU 0.9561
91 BUQ 0.9560
92 R3W 0.9548
93 ATQ 0.9548
94 DTI 0.9548
95 5KX 0.9548
96 9A4 0.9544
97 BUB 0.9541
98 3CL 0.9533
99 MGX 0.9532
100 XAP 0.9503
101 PZO 0.9499
102 JZ6 0.9497
103 MZY 0.9492
104 NMU 0.9488
105 TRI 0.9486
106 CYH 0.9483
107 CXL 0.9483
108 HAI 0.9477
109 BRP 0.9473
110 MLA 0.9469
111 IPH 0.9456
112 SLP 0.9447
113 HLT 0.9445
114 3HR 0.9444
115 PPF 0.9444
116 TSZ 0.9443
117 3GR 0.9442
118 HVK 0.9439
119 IMD 0.9439
120 HUH 0.9433
121 MLI 0.9429
122 BYZ 0.9426
123 MLM 0.9425
124 3BB 0.9425
125 PYZ 0.9424
126 ATO 0.9421
127 ES3 0.9421
128 LGA 0.9419
129 A2Q 0.9419
130 TAY 0.9417
131 DTL 0.9416
132 PXO 0.9416
133 2AP 0.9414
134 EGD 0.9408
135 XIX 0.9402
136 MBN 0.9400
137 MTG 0.9400
138 40O 0.9400
139 1BP 0.9399
140 3ZQ 0.9392
141 3HL 0.9391
142 MEU 0.9389
143 DMG 0.9389
144 HYN 0.9380
145 BXA 0.9372
146 9PO 0.9367
147 3AP 0.9364
148 4AP 0.9363
149 L60 0.9361
150 HRZ 0.9356
151 V1L 0.9352
152 2IM 0.9352
153 23W 0.9349
154 93B 0.9344
155 GXV 0.9339
156 2HA 0.9330
157 WOT 0.9318
158 CP2 0.9308
159 MZ0 0.9304
160 4XX 0.9303
161 IVA 0.9290
162 8CL 0.9288
163 FP2 0.9285
164 PIH 0.9283
165 MRY 0.9282
166 2HP 0.9280
167 HHN 0.9276
168 JZ0 0.9272
169 LER 0.9271
170 HV2 0.9270
171 CAQ 0.9263
172 TTO 0.9262
173 93Q 0.9262
174 ABU 0.9262
175 L89 0.9258
176 GXE 0.9257
177 HGW 0.9254
178 1AN 0.9252
179 J1Z 0.9247
180 ETF 0.9247
181 76X 0.9244
182 TFB 0.9244
183 BXO 0.9236
184 938 0.9232
185 TCV 0.9231
186 2AF 0.9230
187 IQ0 0.9227
188 FW5 0.9225
189 4DX 0.9222
190 H3M 0.9215
191 8LG 0.9213
192 92Z 0.9212
193 OXE 0.9204
194 24T 0.9194
195 PRI 0.9190
196 D2P 0.9182
197 TMT 0.9179
198 BEW 0.9179
199 MMU 0.9177
200 CEJ 0.9176
201 TMZ 0.9175
202 285 0.9172
203 2CH 0.9170
204 P2D 0.9167
205 HTS 0.9160
206 CHT 0.9157
207 SSN 0.9157
208 ITU 0.9146
209 E60 0.9144
210 NVI 0.9142
211 8FH 0.9138
212 8X3 0.9134
213 6X8 0.9131
214 192 0.9131
215 03S 0.9122
216 HSW 0.9120
217 BAE 0.9118
218 25T 0.9113
219 TAU 0.9111
220 TB0 0.9109
221 2PC 0.9106
222 PRO 0.9106
223 FUS 0.9099
224 SGL 0.9087
225 YAN 0.9086
226 DCD 0.9085
227 280 0.9081
228 TBU 0.9081
229 1SP 0.9081
230 FJO 0.9078
231 PRS 0.9069
232 ALO 0.9064
233 1DH 0.9062
234 DTU 0.9061
235 TMO 0.9056
236 GB 0.9055
237 BVC 0.9054
238 DUC 0.9053
239 TAN 0.9043
240 4JU 0.9042
241 HPY 0.9040
242 LG3 0.9037
243 278 0.9037
244 ODV 0.9032
245 25R 0.9031
246 URA 0.9025
247 ETM 0.9022
248 2HE 0.9019
249 ICN 0.9017
250 DPR 0.9008
251 8GF 0.9006
252 284 0.9004
253 CRS 0.9004
254 FOA 0.9002
255 AKB 0.9001
256 PCR 0.8999
257 POA 0.8998
258 T2C 0.8998
259 BF4 0.8997
260 LG5 0.8996
261 VAL 0.8994
262 PO4 0.8994
263 FMS 0.8991
264 DTT 0.8989
265 MSF 0.8988
266 RP7 0.8988
267 BVG 0.8988
268 TZC 0.8984
269 26D 0.8983
270 HVQ 0.8983
271 2EZ 0.8981
272 P7I 0.8979
273 PAE 0.8977
274 FCN 0.8976
275 TFS 0.8973
276 CYT 0.8970
277 JBN 0.8963
278 BVF 0.8963
279 DA1 0.8962
280 LG4 0.8962
281 PYC 0.8958
282 JAB 0.8956
283 HQE 0.8954
284 EDO 0.8949
285 4JN 0.8947
286 2MH 0.8944
287 TP5 0.8943
288 RCO 0.8941
289 CNH 0.8938
290 FPO 0.8936
291 WO6 0.8934
292 VSO 0.8932
293 3CH 0.8931
294 9X7 0.8931
295 2PA 0.8930
296 CIG 0.8929
297 MAK 0.8922
298 PUT 0.8917
299 FPN 0.8903
300 4CH 0.8897
301 1DU 0.8896
302 BML 0.8895
303 HEW 0.8895
304 ECE 0.8893
305 PLQ 0.8892
306 B3R 0.8891
307 IDH 0.8890
308 1XX 0.8890
309 PXY 0.8887
310 HGQ 0.8886
311 RSF 0.8886
312 ISU 0.8877
313 4HS 0.8873
314 BRJ 0.8872
315 265 0.8862
316 HHQ 0.8862
317 DAB 0.8857
318 273 0.8857
319 M3T 0.8854
320 SYN 0.8849
321 IOL 0.8841
322 4H2 0.8839
323 HCS 0.8829
324 NEQ 0.8823
325 C21 0.8819
326 NCM 0.8815
327 HSE 0.8814
328 MMQ 0.8813
329 ART 0.8805
330 PEJ 0.8805
331 YHO 0.8801
332 CSS 0.8790
333 OSM 0.8786
334 NVA 0.8784
335 CP 0.8779
336 URF 0.8769
337 SMV 0.8769
338 ICC 0.8766
339 MTD 0.8763
340 282 0.8757
341 NOE 0.8738
342 1MC 0.8736
343 ICP 0.8735
344 TDR 0.8735
345 DCL 0.8728
346 3SY 0.8728
347 APY 0.8722
348 FPY 0.8718
349 4HO 0.8703
350 ACT 0.8702
351 MWJ 0.8697
352 AMC 0.8696
353 XYD 0.8696
354 ABN 0.8690
355 27Y 0.8685
356 A1U 0.8684
357 1PT 0.8683
358 MWM 0.8682
359 4CL 0.8680
360 3MC 0.8680
361 HY3 0.8678
362 0CT 0.8678
363 TZZ 0.8678
364 9XN 0.8677
365 MZG 0.8675
366 MCT 0.8674
367 5MH 0.8673
368 BR9 0.8669
369 1AB 0.8669
370 GVH 0.8667
371 WBU 0.8666
372 JZ1 0.8657
373 0R1 0.8656
374 JZ2 0.8655
375 ACM 0.8655
376 4JJ 0.8651
377 IHG 0.8650
378 4JP 0.8649
379 BZI 0.8649
380 1MR 0.8648
381 5UC 0.8646
382 FFP 0.8642
383 IND 0.8642
384 R8A 0.8639
385 EDG 0.8635
386 9CL 0.8633
387 PYJ 0.8631
388 NBE 0.8626
389 LZ1 0.8626
390 BZF 0.8625
391 IUR 0.8618
392 JZ3 0.8618
393 FLM 0.8612
394 73M 0.8600
395 PY7 0.8599
396 3FA 0.8595
397 AXO 0.8594
398 MBD 0.8583
399 SIN 0.8579
400 SEY 0.8576
401 HBX 0.8571
402 AF3 0.8571
403 PYG 0.8569
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3C7A; Ligand: NAD; 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: 3c7a.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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