Receptor
PDB id Resolution Class Description Source Keywords
1B16 1.4 Å EC: 1.1.1.1 ALCOHOL DEHYDROGENASE FROM DROSOPHILA LEBANONENSIS TERNARY C WITH NAD-3-PENTANONE SCAPTODROSOPHILA LEBANONENSIS OXIDOREDUCTASE DETOXIFICATION METABOLISM ALCOHOL DEHYDROGDROSOPHILA LEBANONENSIS SHORT-CHAIN DEHYDROGENASES/REDUCTATERNARY COMPLEX NAD-3- PENTANONE 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 CRYSTALLOGRAPHY. J.MOL.BIOL. V. 289 335 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAQ A:600;
B:500;
 Valid;
Valid;
 none;
none;
 submit data
747.542 C26 H35 N7 O15 P2 CCC(=...
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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: NAQ; Similar ligands found: 217
No: Ligand ECFP6 Tc MDL keys Tc
1 NAQ 1 1
2 NDE 0.785714 0.935065
3 NAE 0.778689 0.948052
4 NAD 0.729508 0.934211
5 ZID 0.724409 0.947368
6 A3D 0.717742 0.947368
7 NDC 0.681481 0.9
8 NAD TDB 0.64 0.921053
9 NAD IBO 0.64 0.921053
10 DND 0.611111 0.910256
11 NAP 0.59854 0.922078
12 NHD 0.598485 0.909091
13 AMP NAD 0.598485 0.909091
14 NA0 0.589928 0.935065
15 NFD 0.577778 0.8875
16 TAP 0.571429 0.864198
17 DAL AMP 0.55 0.909091
18 ADP MG 0.548673 0.894737
19 ADP BEF 0.548673 0.894737
20 A2D 0.540541 0.896104
21 ADP 0.539823 0.871795
22 8LQ 0.53719 0.886076
23 BA3 0.530973 0.896104
24 M33 0.530435 0.884615
25 ADP PO3 0.529915 0.894737
26 ATP MG 0.529915 0.894737
27 5AL 0.529412 0.909091
28 N01 0.528571 0.934211
29 AP5 0.526316 0.896104
30 B4P 0.526316 0.896104
31 KG4 0.525862 0.873418
32 BEF ADP 0.525424 0.871795
33 ANP MG 0.525 0.884615
34 QA7 0.52459 0.898734
35 AN2 0.521739 0.860759
36 AT4 0.521739 0.839506
37 8LH 0.520661 0.886076
38 CA0 0.517241 0.873418
39 WAQ 0.515873 0.841463
40 CNA 0.514493 0.910256
41 ATP 0.512821 0.871795
42 HEJ 0.512821 0.871795
43 ACP 0.512821 0.85
44 VO4 ADP 0.512397 0.873418
45 ALF ADP 0.512397 0.829268
46 1ZZ 0.511811 0.86747
47 AQP 0.508475 0.871795
48 APR 0.508475 0.871795
49 5FA 0.508475 0.871795
50 AR6 0.508475 0.871795
51 PRX 0.508475 0.873418
52 ANP 0.508333 0.85
53 GAP 0.508333 0.873418
54 8QN 0.508065 0.909091
55 9X8 0.507937 0.851852
56 MYR AMP 0.507812 0.86747
57 AD9 0.504202 0.85
58 AGS 0.504202 0.829268
59 8LE 0.504132 0.898734
60 3OD 0.5 0.897436
61 ABM 0.5 0.896104
62 45A 0.5 0.896104
63 50T 0.5 0.8375
64 TXA 0.5 0.886076
65 NAD BBN 0.5 0.847059
66 48N 0.496296 0.853659
67 OAD 0.496063 0.897436
68 OOB 0.496 0.909091
69 SRP 0.495935 0.8625
70 ACQ 0.495868 0.85
71 AMP MG 0.495575 0.881579
72 NDO 0.493151 0.897436
73 NAJ 0.492857 0.909091
74 DQV 0.492537 0.909091
75 LAD 0.492188 0.821429
76 4AD 0.492063 0.875
77 PAJ 0.492063 0.865854
78 ADX 0.491525 0.790698
79 ALF ADP 3PG 0.489051 0.821429
80 AHZ 0.488889 0.86747
81 B5Y 0.48855 0.923077
82 ME8 0.488372 0.845238
83 00A 0.488189 0.864198
84 ATF 0.487805 0.839506
85 A 0.486726 0.87013
86 AMP 0.486726 0.87013
87 3UK 0.484375 0.922078
88 ADP BMA 0.484375 0.873418
89 NAD CJ3 0.484277 0.818182
90 6YZ 0.483871 0.85
91 B5V 0.48062 0.910256
92 AMO 0.480315 0.8625
93 A1R 0.480315 0.819277
94 HQG 0.48 0.860759
95 OMR 0.478261 0.857143
96 B5M 0.477273 0.923077
97 FA5 0.477273 0.886076
98 ATP A 0.477273 0.907895
99 ATP A A A 0.477273 0.907895
100 PTJ 0.476923 0.876543
101 FYA 0.476923 0.860759
102 AHX 0.476562 0.831325
103 JNT 0.476562 0.85
104 DLL 0.476562 0.909091
105 A22 0.47619 0.884615
106 NAJ PZO 0.475862 0.853659
107 YLP 0.474453 0.825581
108 ARG AMP 0.474074 0.793103
109 NAJ PYZ 0.472973 0.813953
110 5SV 0.472441 0.853659
111 9ZA 0.472441 0.8875
112 9ZD 0.472441 0.8875
113 NAX 0.471014 0.833333
114 NAI 0.471014 0.864198
115 SON 0.470588 0.8625
116 AMP DBH 0.470149 0.873418
117 9SN 0.469697 0.876543
118 80F 0.468966 0.804598
119 ADQ 0.46875 0.873418
120 A3R 0.46875 0.819277
121 F2R 0.468531 0.784091
122 NJP 0.468531 0.898734
123 V2G 0.467742 0.831325
124 TYM 0.467626 0.886076
125 TXE 0.467626 0.864198
126 AF3 ADP 3PG 0.467626 0.821429
127 APC MG 0.467213 0.871795
128 NAD NDT 0.467066 0.752577
129 A12 0.466102 0.839506
130 AP2 0.466102 0.839506
131 NB8 0.465649 0.831325
132 AFH 0.463235 0.821429
133 GA7 0.463235 0.8625
134 XAH 0.462687 0.802326
135 OZV 0.460938 0.871795
136 6V0 0.460432 0.853659
137 T99 0.459677 0.839506
138 TAT 0.459677 0.839506
139 APC 0.459016 0.839506
140 PR8 0.458015 0.811765
141 SRA 0.456897 0.82716
142 LAQ 0.456522 0.802326
143 KMQ 0.455224 0.886076
144 4TA 0.455172 0.835294
145 COD 0.455172 0.797753
146 BIS 0.454545 0.819277
147 AU1 0.454545 0.85
148 NBP 0.453947 0.888889
149 AP0 0.453901 0.876543
150 8ID 0.453901 0.888889
151 L3W 0.453901 0.8625
152 YLB 0.453901 0.825581
153 LPA AMP 0.453237 0.802326
154 AR6 AR6 0.452555 0.896104
155 4UU 0.452555 0.875
156 25L 0.451128 0.884615
157 TXD 0.45 0.864198
158 25A 0.449612 0.896104
159 GTA 0.449275 0.890244
160 4UV 0.448529 0.875
161 G3A 0.445255 0.876543
162 139 0.444444 0.833333
163 EAD 0.444444 0.878049
164 T5A 0.444444 0.825581
165 YLC 0.443662 0.823529
166 RBY 0.443548 0.839506
167 ADV 0.443548 0.839506
168 G5P 0.442029 0.876543
169 AYB 0.441379 0.816092
170 4UW 0.439716 0.865854
171 UP5 0.439716 0.875
172 LEU LMS 0.439394 0.758242
173 IOT 0.4375 0.775281
174 YLA 0.434483 0.784091
175 4TC 0.433566 0.853659
176 P1H 0.433121 0.857143
177 TSB 0.430769 0.784091
178 MAP 0.430769 0.829268
179 A5A 0.429688 0.793103
180 5AS 0.42623 0.766667
181 ADJ 0.424658 0.793103
182 7MC 0.423611 0.804598
183 9JJ 0.423529 0.86747
184 54H 0.423077 0.795455
185 VMS 0.423077 0.795455
186 BT5 0.422819 0.775281
187 7MD 0.421429 0.802326
188 M24 0.421053 0.855422
189 PAP 0.420635 0.858974
190 Z5A 0.419355 0.806818
191 TAD 0.41844 0.821429
192 AOC 0.416667 0.759494
193 UPA 0.413793 0.864198
194 LSS 0.413534 0.769231
195 DZD 0.413333 0.843373
196 2A5 0.412698 0.804878
197 52H 0.412214 0.786517
198 YLY 0.411765 0.816092
199 9K8 0.411765 0.76087
200 LMS 0.411765 0.770115
201 A4P 0.410959 0.786517
202 NVA LMS 0.410448 0.78022
203 FB0 0.409938 0.791209
204 7D3 0.409836 0.792683
205 ATR 0.409449 0.846154
206 D4F 0.409091 0.823529
207 53H 0.409091 0.786517
208 NGD 0.408163 0.888889
209 G5A 0.40625 0.747253
210 SSA 0.40458 0.747253
211 N0B 0.403846 0.804598
212 NSS 0.402985 0.766667
213 8PZ 0.402878 0.766667
214 JB6 0.40146 0.841463
215 ODP 0.4 0.865854
216 YSA 0.4 0.766667
217 6AD 0.4 0.821429
Similar Ligands (3D)
Ligand no: 1; Ligand: NAQ; Similar ligands found: 0
No: Ligand Similarity coefficient
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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