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 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: NAQ; Similar ligands found: 209
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 NXX 0.611111 0.910256
9 DND 0.611111 0.910256
10 NAP 0.59854 0.922078
11 AMP NAD 0.598485 0.909091
12 NHD 0.598485 0.909091
13 NA0 0.589928 0.935065
14 NFD 0.577778 0.8875
15 TAP 0.571429 0.864198
16 DAL AMP 0.55 0.909091
17 ADP MG 0.548673 0.894737
18 A2D 0.540541 0.896104
19 ADP 0.539823 0.871795
20 8LQ 0.53719 0.886076
21 BA3 0.530973 0.896104
22 M33 0.530435 0.884615
23 ADP PO3 0.529915 0.894737
24 ATP MG 0.529915 0.894737
25 5AL 0.529412 0.909091
26 N01 0.528571 0.934211
27 AP5 0.526316 0.896104
28 B4P 0.526316 0.896104
29 KG4 0.525862 0.873418
30 AT4 0.521739 0.839506
31 AN2 0.521739 0.860759
32 8LH 0.520661 0.886076
33 CA0 0.517241 0.873418
34 WAQ 0.515873 0.841463
35 CNA 0.514493 0.910256
36 ATP 0.512821 0.871795
37 HEJ 0.512821 0.871795
38 ACP 0.512821 0.85
39 ALF ADP 0.512397 0.829268
40 ADP ALF 0.512397 0.829268
41 1ZZ 0.511811 0.86747
42 AQP 0.508475 0.871795
43 APR 0.508475 0.871795
44 PRX 0.508475 0.873418
45 5FA 0.508475 0.871795
46 AR6 0.508475 0.871795
47 ANP 0.508333 0.85
48 GAP 0.508333 0.873418
49 VO4 ADP 0.508197 0.884615
50 ADP VO4 0.508197 0.884615
51 8QN 0.508065 0.909091
52 9X8 0.507937 0.851852
53 MYR AMP 0.507812 0.86747
54 AGS 0.504202 0.829268
55 SAP 0.504202 0.829268
56 AD9 0.504202 0.85
57 8LE 0.504132 0.898734
58 45A 0.5 0.896104
59 TXA 0.5 0.886076
60 ABM 0.5 0.896104
61 3OD 0.5 0.897436
62 50T 0.5 0.8375
63 48N 0.496296 0.853659
64 OAD 0.496063 0.897436
65 OOB 0.496 0.909091
66 SRP 0.495935 0.8625
67 ACQ 0.495868 0.85
68 NDO 0.493151 0.897436
69 NAJ 0.492857 0.909091
70 DQV 0.492537 0.909091
71 TYR AMP 0.492424 0.875
72 LAD 0.492188 0.821429
73 4AD 0.492063 0.875
74 PAJ 0.492063 0.865854
75 ADX 0.491525 0.790698
76 AHZ 0.488889 0.86747
77 B5Y 0.48855 0.923077
78 ME8 0.488372 0.845238
79 00A 0.488189 0.864198
80 ATF 0.487805 0.839506
81 A 0.486726 0.87013
82 AMP 0.486726 0.87013
83 3UK 0.484375 0.922078
84 ADP BMA 0.484375 0.873418
85 6YZ 0.483871 0.85
86 B5V 0.48062 0.910256
87 A1R 0.480315 0.819277
88 AMO 0.480315 0.8625
89 HQG 0.48 0.860759
90 OMR 0.478261 0.857143
91 FA5 0.477273 0.886076
92 B5M 0.477273 0.923077
93 YAP 0.477273 0.875
94 ATP A A A 0.477273 0.907895
95 ATP A 0.477273 0.907895
96 FYA 0.476923 0.860759
97 PTJ 0.476923 0.876543
98 DLL 0.476562 0.909091
99 AHX 0.476562 0.831325
100 A22 0.47619 0.884615
101 NAJ PZO 0.475862 0.853659
102 YLP 0.474453 0.825581
103 ARG AMP 0.474074 0.793103
104 NAJ PYZ 0.472973 0.813953
105 9ZA 0.472441 0.8875
106 5SV 0.472441 0.853659
107 9ZD 0.472441 0.8875
108 NAX 0.471014 0.833333
109 NAI 0.471014 0.864198
110 SON 0.470588 0.8625
111 AMP DBH 0.470149 0.873418
112 9SN 0.469697 0.876543
113 80F 0.468966 0.804598
114 ADQ 0.46875 0.873418
115 A3R 0.46875 0.819277
116 NJP 0.468531 0.898734
117 F2R 0.468531 0.784091
118 TXE 0.467626 0.864198
119 AF3 ADP 3PG 0.467626 0.821429
120 TYM 0.467626 0.886076
121 APC MG 0.467213 0.871795
122 A12 0.466102 0.839506
123 AP2 0.466102 0.839506
124 NB8 0.465649 0.831325
125 GA7 0.463235 0.8625
126 AFH 0.463235 0.821429
127 XAH 0.462687 0.802326
128 OZV 0.460938 0.871795
129 6V0 0.460432 0.853659
130 TAT 0.459677 0.839506
131 T99 0.459677 0.839506
132 APC 0.459016 0.839506
133 PR8 0.458015 0.811765
134 A A 0.458015 0.896104
135 SRA 0.456897 0.82716
136 LAQ 0.456522 0.802326
137 4TA 0.455172 0.835294
138 COD 0.455172 0.797753
139 BIS 0.454545 0.819277
140 AU1 0.454545 0.85
141 NBP 0.453947 0.888889
142 YLB 0.453901 0.825581
143 AP0 0.453901 0.876543
144 8ID 0.453901 0.888889
145 LPA AMP 0.453237 0.802326
146 4UU 0.452555 0.875
147 AR6 AR6 0.452555 0.896104
148 25L 0.451128 0.884615
149 TXD 0.45 0.864198
150 25A 0.449612 0.896104
151 GTA 0.449275 0.890244
152 4UV 0.448529 0.875
153 G3A 0.445255 0.876543
154 139 0.444444 0.833333
155 EAD 0.444444 0.878049
156 T5A 0.444444 0.825581
157 YLC 0.443662 0.823529
158 ADV 0.443548 0.839506
159 RBY 0.443548 0.839506
160 G5P 0.442029 0.876543
161 AYB 0.441379 0.816092
162 4UW 0.439716 0.865854
163 UP5 0.439716 0.875
164 IOT 0.4375 0.775281
165 YLA 0.434483 0.784091
166 4TC 0.433566 0.853659
167 P1H 0.433121 0.857143
168 MAP 0.430769 0.829268
169 TSB 0.430769 0.784091
170 A5A 0.429688 0.793103
171 5AS 0.42623 0.766667
172 ADJ 0.424658 0.793103
173 7MC 0.423611 0.804598
174 9JJ 0.423529 0.86747
175 VMS 0.423077 0.795455
176 54H 0.423077 0.795455
177 BT5 0.422819 0.775281
178 7MD 0.421429 0.802326
179 M24 0.421053 0.855422
180 PAP 0.420635 0.858974
181 Z5A 0.419355 0.806818
182 TAD 0.41844 0.821429
183 LEU LMS 0.41791 0.78022
184 AOC 0.416667 0.759494
185 UPA 0.413793 0.864198
186 LSS 0.413534 0.769231
187 DZD 0.413333 0.843373
188 2A5 0.412698 0.804878
189 52H 0.412214 0.786517
190 YLY 0.411765 0.816092
191 9K8 0.411765 0.76087
192 LMS 0.411765 0.770115
193 A4P 0.410959 0.786517
194 NVA LMS 0.410448 0.78022
195 FB0 0.409938 0.791209
196 7D3 0.409836 0.792683
197 ATR 0.409449 0.846154
198 53H 0.409091 0.786517
199 NGD 0.408163 0.888889
200 G A A A 0.406667 0.876543
201 G5A 0.40625 0.747253
202 SSA 0.40458 0.747253
203 N0B 0.403846 0.804598
204 NSS 0.402985 0.766667
205 8PZ 0.402878 0.766667
206 JB6 0.40146 0.841463
207 YSA 0.4 0.766667
208 6AD 0.4 0.821429
209 ODP 0.4 0.865854
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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