Receptor
PDB id Resolution Class Description Source Keywords
1B15 2.2 Å EC: 1.1.1.1 ALCOHOL DEHYDROGENASE FROM DROSOPHILA LEBANONENSIS TERNARY COMPLEX WITH NAD-ACETONE SCAPTODROSOPHILA LEBANONENSIS OXIDOREDUCTASE DETOXIFICATION METABOLISM ALCOHOL DEHYDROGENASE DROSOPHILA LEBANONENSIS SHORT-CHAIN DEHYDROGENASES/REDUCTASES TERNARY COMPLEX NAD- ACETONE ADDUCT
Ref.: THE CATALYTIC REACTION AND INHIBITION MECHANISM OF DROSOPHILA ALCOHOL DEHYDROGENASE: OBSERVATION OF AN ENZYME-BOUND NAD-KETONE ADDUCT AT 1.4 A RESOLUTION BY X-RAY CRYSTALLOGRAPHY. J.MOL.BIOL. V. 289 335 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAE A:255;
B:256;
Valid;
Valid;
none;
none;
submit data
719.488 C24 H31 N7 O15 P2 CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RJ5 1.45 Å EC: 1.1.1.1 STRUCTURE OF ALCOHOL DEHYDROGENASE FROM DROSOPHILA LEBANONES MUTANT COMPLEXED WITH NAD+ SCAPTODROSOPHILA LEBANONENSIS SHORT-CHAIN DEHYDROGENASES/REDUCTASES OXIDOREDUCTASE DETOXIFICATION NAD METABOLISM
Ref.: AN INTACT EIGHT-MEMBERED WATER CHAIN IN DROSOPHILID DEHYDROGENASES IS ESSENTIAL FOR OPTIMAL ENZYME ACTI FEBS J. V. 279 2940 2012
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 3RJ5 Kd = 24 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1SBY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 3RJ9 Kd = 24 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 1B16 - NAQ C26 H35 N7 O15 P2 CCC(=O)[C@....
5 1B2L - CYH C6 H10 O C1CCC(=O)C....
6 1B14 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
7 1B15 - NAE C24 H31 N7 O15 P2 CC(=O)Cc1c....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1MG5 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
2 3RJ5 Kd = 24 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 1SBY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 3RJ9 Kd = 24 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1B16 - NAQ C26 H35 N7 O15 P2 CCC(=O)[C@....
6 1B2L - CYH C6 H10 O C1CCC(=O)C....
7 1B14 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 1B15 - NAE C24 H31 N7 O15 P2 CC(=O)Cc1c....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1MG5 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
2 3RJ5 Kd = 24 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 1SBY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 3RJ9 Kd = 24 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1B16 - NAQ C26 H35 N7 O15 P2 CCC(=O)[C@....
6 1B2L - CYH C6 H10 O C1CCC(=O)C....
7 1B14 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 1B15 - NAE C24 H31 N7 O15 P2 CC(=O)Cc1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAE; Similar ligands found: 208
No: Ligand ECFP6 Tc MDL keys Tc
1 NAE 1 1
2 NAQ 0.778689 0.948052
3 ZID 0.730159 0.972973
4 A3D 0.723577 0.972973
5 NAD 0.721311 0.959459
6 NDE 0.709924 0.96
7 NDC 0.686567 0.923077
8 NXX 0.603175 0.934211
9 DND 0.603175 0.934211
10 NA0 0.594203 0.96
11 NAP 0.591241 0.946667
12 NHD 0.590909 0.933333
13 AMP NAD 0.590909 0.933333
14 NFD 0.57037 0.910256
15 TAP 0.564286 0.886076
16 ADP MG 0.553571 0.918919
17 A2D 0.545455 0.92
18 ADP 0.544643 0.894737
19 BA3 0.535714 0.92
20 M33 0.535088 0.907895
21 ATP MG 0.534483 0.918919
22 ADP PO3 0.534483 0.918919
23 N01 0.532374 0.959459
24 B4P 0.530973 0.92
25 AP5 0.530973 0.92
26 ADP ALF 0.529412 0.85
27 ALF ADP 0.529412 0.85
28 DAL AMP 0.528926 0.933333
29 AN2 0.526316 0.883117
30 AT4 0.526316 0.860759
31 AR6 0.525862 0.894737
32 APR 0.525862 0.894737
33 CA0 0.521739 0.896104
34 ATP 0.517241 0.894737
35 ACP 0.517241 0.871795
36 KG4 0.517241 0.896104
37 HEJ 0.517241 0.894737
38 8LQ 0.516393 0.934211
39 3OD 0.515873 0.921053
40 5FA 0.512821 0.894737
41 PRX 0.512821 0.896104
42 AQP 0.512821 0.894737
43 GAP 0.512605 0.896104
44 ADP VO4 0.512397 0.907895
45 VO4 ADP 0.512397 0.907895
46 9X8 0.512 0.873418
47 OAD 0.512 0.921053
48 AD9 0.508475 0.871795
49 SAP 0.508475 0.85
50 AGS 0.508475 0.85
51 5AL 0.508333 0.933333
52 8LE 0.508333 0.897436
53 CNA 0.507246 0.934211
54 ABM 0.504425 0.894737
55 45A 0.504425 0.894737
56 B5Y 0.503876 0.947368
57 8LH 0.5 0.934211
58 ACQ 0.5 0.871795
59 ANP 0.5 0.871795
60 NAJ 0.496403 0.933333
61 DQV 0.496241 0.933333
62 PAJ 0.496 0.8875
63 ADX 0.495726 0.809524
64 ATP A A A 0.492308 0.932432
65 ATP A 0.492308 0.932432
66 DLL 0.492063 0.933333
67 00A 0.492063 0.886076
68 ATF 0.491803 0.860759
69 50T 0.491525 0.858974
70 AMP 0.491071 0.893333
71 A 0.491071 0.893333
72 MYR AMP 0.488372 0.865854
73 ADP BMA 0.488189 0.896104
74 3UK 0.488189 0.946667
75 OOB 0.488 0.933333
76 8QN 0.488 0.933333
77 SRP 0.487805 0.884615
78 6YZ 0.487805 0.871795
79 SRA 0.486726 0.848101
80 NDO 0.486301 0.921053
81 NAX 0.485294 0.853659
82 WAQ 0.484375 0.8625
83 B5V 0.484375 0.934211
84 A1R 0.484127 0.839506
85 HQG 0.483871 0.883117
86 NJP 0.482269 0.922078
87 AF3 ADP 3PG 0.481752 0.841463
88 AHZ 0.481481 0.865854
89 B5M 0.480916 0.947368
90 FYA 0.48062 0.883117
91 1ZZ 0.48062 0.865854
92 ME8 0.48062 0.865854
93 A22 0.48 0.907895
94 48N 0.477941 0.875
95 NAJ PYZ 0.47619 0.833333
96 SON 0.474576 0.884615
97 TYR AMP 0.473684 0.897436
98 9SN 0.473282 0.898734
99 LAD 0.472868 0.841463
100 A A 0.472868 0.92
101 A3R 0.472441 0.839506
102 AMO 0.472441 0.884615
103 ADQ 0.472441 0.896104
104 4AD 0.472441 0.897436
105 APC MG 0.471074 0.894737
106 TYM 0.471014 0.909091
107 AP2 0.470085 0.860759
108 A12 0.470085 0.860759
109 YAP 0.469697 0.897436
110 FA5 0.469697 0.909091
111 BIS 0.469231 0.839506
112 PTJ 0.469231 0.898734
113 TXA 0.469231 0.909091
114 NB8 0.469231 0.851852
115 NAJ PZO 0.468966 0.875
116 AHX 0.46875 0.851852
117 ARG AMP 0.466667 0.811765
118 GA7 0.466667 0.909091
119 4UU 0.466667 0.897436
120 OZV 0.464567 0.894737
121 5SV 0.464567 0.851852
122 NAI 0.463768 0.886076
123 6V0 0.463768 0.875
124 T99 0.463415 0.860759
125 TAT 0.463415 0.860759
126 APC 0.46281 0.860759
127 F2R 0.461538 0.802326
128 PR8 0.461538 0.831325
129 ADV 0.459016 0.860759
130 RBY 0.459016 0.860759
131 AU1 0.458333 0.871795
132 AFH 0.455882 0.841463
133 AR6 AR6 0.455882 0.92
134 25L 0.454545 0.907895
135 25A 0.453125 0.92
136 9ZA 0.453125 0.886076
137 9ZD 0.453125 0.886076
138 GTA 0.452555 0.9125
139 AMP DBH 0.451852 0.896104
140 4UV 0.451852 0.897436
141 OMR 0.45 0.855422
142 G3A 0.448529 0.898734
143 4TA 0.448276 0.855422
144 NBP 0.447368 0.911392
145 EAD 0.447368 0.876543
146 LPA AMP 0.446043 0.821429
147 YLP 0.446043 0.823529
148 MAP 0.445312 0.85
149 G5P 0.445255 0.898734
150 XAH 0.444444 0.821429
151 4UW 0.442857 0.8875
152 TXD 0.442857 0.886076
153 80F 0.442177 0.823529
154 TXE 0.439716 0.886076
155 LAQ 0.438849 0.821429
156 COD 0.438356 0.816092
157 T5A 0.4375 0.845238
158 139 0.4375 0.853659
159 8ID 0.43662 0.911392
160 YLC 0.43662 0.843373
161 YLB 0.43662 0.845238
162 AP0 0.43662 0.875
163 P1H 0.435897 0.878049
164 PAP 0.435484 0.881579
165 AYB 0.434483 0.835294
166 UP5 0.432624 0.897436
167 IOT 0.430556 0.793103
168 YLA 0.427586 0.802326
169 2A5 0.427419 0.825
170 4TC 0.426573 0.875
171 9JJ 0.426035 0.888889
172 DZD 0.425676 0.864198
173 9K8 0.425373 0.758242
174 M24 0.423841 0.876543
175 AOC 0.420168 0.779221
176 G A A A 0.418919 0.898734
177 5AS 0.418033 0.764045
178 ADJ 0.417808 0.811765
179 LMS 0.415254 0.788235
180 A4P 0.413793 0.804598
181 Z5A 0.412903 0.825581
182 ATR 0.412698 0.868421
183 FB0 0.4125 0.788889
184 TSB 0.412214 0.802326
185 TAD 0.411348 0.841463
186 A5A 0.410853 0.811765
187 AV2 0.410853 0.822785
188 G5A 0.409449 0.764045
189 A G 0.409396 0.910256
190 UPA 0.406897 0.886076
191 7MC 0.406897 0.823529
192 U A G G 0.406667 0.910256
193 BT5 0.406667 0.793103
194 YLY 0.405229 0.835294
195 54H 0.40458 0.793103
196 52H 0.40458 0.784091
197 VMS 0.40458 0.793103
198 A2R 0.40458 0.883117
199 JB6 0.404412 0.8625
200 7MD 0.404255 0.821429
201 6AD 0.403101 0.841463
202 ODP 0.402685 0.8875
203 7D3 0.401639 0.8125
204 53H 0.401515 0.784091
205 NGD 0.401361 0.911392
206 U A 0.401316 0.910256
207 0WD 0.4 0.875
208 PO4 PO4 A A A A PO4 0.4 0.905405
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RJ5; Ligand: NAD; Similar sites found with APoc: 14
This union binding pocket(no: 1) in the query (biounit: 3rj5.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 1VL8 NAP 30.7087
2 1VL8 NAP 30.7087
3 2WSB NAD 32.2835
4 6OW4 NAD 32.6531
5 1NFQ NAI 33.8462
6 1NFQ NAI 33.8462
7 1NFQ NAI 33.8462
8 1NFQ NAI 33.8462
9 4RF2 NAP 35.8268
10 4RF2 NAP 35.8268
11 1GEG NAD 38.189
12 1GEG NAD 38.189
13 1GEG NAD 38.189
14 1GEG NAD 38.189
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