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 10 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 6 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 (2D)
Ligand no: 1; Ligand: NAE; Similar ligands found: 215
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 NAD TDB 0.632 0.945946
9 NAD IBO 0.632 0.945946
10 DND 0.603175 0.934211
11 NA0 0.594203 0.96
12 NAP 0.591241 0.946667
13 NHD 0.590909 0.933333
14 AMP NAD 0.590909 0.933333
15 NFD 0.57037 0.910256
16 TAP 0.564286 0.886076
17 ADP MG 0.553571 0.918919
18 ADP BEF 0.553571 0.918919
19 A2D 0.545455 0.92
20 ADP 0.544643 0.894737
21 BA3 0.535714 0.92
22 M33 0.535088 0.907895
23 ADP PO3 0.534483 0.918919
24 ATP MG 0.534483 0.918919
25 N01 0.532374 0.959459
26 AP5 0.530973 0.92
27 B4P 0.530973 0.92
28 BEF ADP 0.529915 0.894737
29 ALF ADP 0.529412 0.85
30 QA7 0.528926 0.922078
31 DAL AMP 0.528926 0.933333
32 AN2 0.526316 0.883117
33 AT4 0.526316 0.860759
34 APR 0.525862 0.894737
35 AR6 0.525862 0.894737
36 CA0 0.521739 0.896104
37 ACP 0.517241 0.871795
38 HEJ 0.517241 0.894737
39 ATP 0.517241 0.894737
40 KG4 0.517241 0.896104
41 VO4 ADP 0.516667 0.896104
42 ANP MG 0.516667 0.907895
43 8LQ 0.516393 0.934211
44 3OD 0.515873 0.921053
45 PRX 0.512821 0.896104
46 AQP 0.512821 0.894737
47 5FA 0.512821 0.894737
48 GAP 0.512605 0.896104
49 OAD 0.512 0.921053
50 9X8 0.512 0.873418
51 AGS 0.508475 0.85
52 AD9 0.508475 0.871795
53 8LE 0.508333 0.897436
54 5AL 0.508333 0.933333
55 CNA 0.507246 0.934211
56 ABM 0.504425 0.894737
57 45A 0.504425 0.894737
58 B5Y 0.503876 0.947368
59 ACQ 0.5 0.871795
60 8LH 0.5 0.934211
61 AMP MG 0.5 0.905405
62 ANP 0.5 0.871795
63 NAJ 0.496403 0.933333
64 DQV 0.496241 0.933333
65 PAJ 0.496 0.8875
66 ADX 0.495726 0.809524
67 ATP A A A 0.492308 0.932432
68 ATP A 0.492308 0.932432
69 00A 0.492063 0.886076
70 DLL 0.492063 0.933333
71 ATF 0.491803 0.860759
72 50T 0.491525 0.858974
73 A 0.491071 0.893333
74 AMP 0.491071 0.893333
75 MYR AMP 0.488372 0.865854
76 3UK 0.488189 0.946667
77 ADP BMA 0.488189 0.896104
78 OOB 0.488 0.933333
79 8QN 0.488 0.933333
80 6YZ 0.487805 0.871795
81 SRP 0.487805 0.884615
82 SRA 0.486726 0.848101
83 NDO 0.486301 0.921053
84 NAX 0.485294 0.853659
85 B5V 0.484375 0.934211
86 WAQ 0.484375 0.8625
87 A1R 0.484127 0.839506
88 HQG 0.483871 0.883117
89 NJP 0.482269 0.922078
90 ALF ADP 3PG 0.481752 0.841463
91 AF3 ADP 3PG 0.481752 0.841463
92 AHZ 0.481481 0.865854
93 B5M 0.480916 0.947368
94 ME8 0.48062 0.865854
95 FYA 0.48062 0.883117
96 1ZZ 0.48062 0.865854
97 JNT 0.480315 0.871795
98 A22 0.48 0.907895
99 48N 0.477941 0.875
100 NAJ PYZ 0.47619 0.833333
101 SON 0.474576 0.884615
102 9SN 0.473282 0.898734
103 LAD 0.472868 0.841463
104 A3R 0.472441 0.839506
105 4AD 0.472441 0.897436
106 ADQ 0.472441 0.896104
107 AMO 0.472441 0.884615
108 V2G 0.471545 0.851852
109 APC MG 0.471074 0.894737
110 TYM 0.471014 0.909091
111 AP2 0.470085 0.860759
112 A12 0.470085 0.860759
113 FA5 0.469697 0.909091
114 TXA 0.469231 0.909091
115 NB8 0.469231 0.851852
116 BIS 0.469231 0.839506
117 PTJ 0.469231 0.898734
118 NAJ PZO 0.468966 0.875
119 AHX 0.46875 0.851852
120 GA7 0.466667 0.909091
121 4UU 0.466667 0.897436
122 ARG AMP 0.466667 0.811765
123 5SV 0.464567 0.851852
124 OZV 0.464567 0.894737
125 NAI 0.463768 0.886076
126 6V0 0.463768 0.875
127 T99 0.463415 0.860759
128 TAT 0.463415 0.860759
129 APC 0.46281 0.860759
130 PR8 0.461538 0.831325
131 F2R 0.461538 0.802326
132 NAD CJ3 0.459627 0.837209
133 ADV 0.459016 0.860759
134 RBY 0.459016 0.860759
135 KMQ 0.458647 0.884615
136 AU1 0.458333 0.871795
137 NAD BBN 0.45625 0.86747
138 AR6 AR6 0.455882 0.92
139 AFH 0.455882 0.841463
140 25L 0.454545 0.907895
141 9ZD 0.453125 0.886076
142 25A 0.453125 0.92
143 9ZA 0.453125 0.886076
144 GTA 0.452555 0.9125
145 AMP DBH 0.451852 0.896104
146 4UV 0.451852 0.897436
147 OMR 0.45 0.855422
148 G3A 0.448529 0.898734
149 4TA 0.448276 0.855422
150 EAD 0.447368 0.876543
151 NBP 0.447368 0.911392
152 LPA AMP 0.446043 0.821429
153 YLP 0.446043 0.823529
154 MAP 0.445312 0.85
155 G5P 0.445255 0.898734
156 XAH 0.444444 0.821429
157 TXD 0.442857 0.886076
158 4UW 0.442857 0.8875
159 80F 0.442177 0.823529
160 TXE 0.439716 0.886076
161 LAQ 0.438849 0.821429
162 COD 0.438356 0.816092
163 139 0.4375 0.853659
164 T5A 0.4375 0.845238
165 YLC 0.43662 0.843373
166 AP0 0.43662 0.875
167 L3W 0.43662 0.884615
168 YLB 0.43662 0.845238
169 8ID 0.43662 0.911392
170 P1H 0.435897 0.878049
171 PAP 0.435484 0.881579
172 NAD NDT 0.435294 0.768421
173 AYB 0.434483 0.835294
174 UP5 0.432624 0.897436
175 IOT 0.430556 0.793103
176 YLA 0.427586 0.802326
177 2A5 0.427419 0.825
178 4TC 0.426573 0.875
179 9JJ 0.426035 0.888889
180 DZD 0.425676 0.864198
181 9K8 0.425373 0.758242
182 M24 0.423841 0.876543
183 AOC 0.420168 0.779221
184 5AS 0.418033 0.764045
185 ADJ 0.417808 0.811765
186 LMS 0.415254 0.788235
187 A4P 0.413793 0.804598
188 Z5A 0.412903 0.825581
189 ATR 0.412698 0.868421
190 FB0 0.4125 0.788889
191 TSB 0.412214 0.802326
192 TAD 0.411348 0.841463
193 AV2 0.410853 0.822785
194 A5A 0.410853 0.811765
195 LEU LMS 0.410448 0.775281
196 G5A 0.409449 0.764045
197 UPA 0.406897 0.886076
198 7MC 0.406897 0.823529
199 BT5 0.406667 0.793103
200 CNV FAD 0.405882 0.818182
201 YLY 0.405229 0.835294
202 VMS 0.40458 0.793103
203 54H 0.40458 0.793103
204 A2R 0.40458 0.883117
205 52H 0.40458 0.784091
206 JB6 0.404412 0.8625
207 7MD 0.404255 0.821429
208 6AD 0.403101 0.841463
209 ODP 0.402685 0.8875
210 D4F 0.402597 0.843373
211 7D3 0.401639 0.8125
212 53H 0.401515 0.784091
213 NGD 0.401361 0.911392
214 0WD 0.4 0.875
215 PO4 PO4 A A A A PO4 0.4 0.905405
Similar Ligands (3D)
Ligand no: 1; Ligand: NAE; Similar ligands found: 2
No: Ligand Similarity coefficient
1 NDP 0.8727
2 NMN AMP PO4 0.8581
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: 16
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 3P19 NDP 32.6772
6 1NFQ NAI 33.8462
7 1NFQ NAI 33.8462
8 1NFQ NAI 33.8462
9 1NFQ NAI 33.8462
10 6VSP NAD 35.0598
11 4RF2 NAP 35.8268
12 4RF2 NAP 35.8268
13 1GEG NAD 38.189
14 1GEG NAD 38.189
15 1GEG NAD 38.189
16 1GEG NAD 38.189
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