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 - NAD C21 H27 N7 O14 P2 c1cc(c[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 - NAD C21 H27 N7 O14 P2 c1cc(c[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: 197
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 DND 0.603175 0.934211
9 NXX 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 A2D 0.545455 0.92
17 ADP 0.544643 0.894737
18 BA3 0.535714 0.92
19 M33 0.535088 0.907895
20 ADP PO3 0.534483 0.918919
21 N01 0.532374 0.959459
22 B4P 0.530973 0.92
23 AP5 0.530973 0.92
24 ADP ALF 0.529412 0.85
25 ALF ADP 0.529412 0.85
26 DAL AMP 0.528926 0.933333
27 AT4 0.526316 0.860759
28 AN2 0.526316 0.883117
29 APR 0.525862 0.894737
30 AR6 0.525862 0.894737
31 CA0 0.521739 0.896104
32 ATP 0.517241 0.894737
33 HEJ 0.517241 0.894737
34 ACP 0.517241 0.871795
35 3OD 0.515873 0.921053
36 PRX 0.512821 0.896104
37 AQP 0.512821 0.894737
38 5FA 0.512821 0.894737
39 GAP 0.512605 0.896104
40 VO4 ADP 0.512397 0.907895
41 ADP VO4 0.512397 0.907895
42 9X8 0.512 0.873418
43 OAD 0.512 0.921053
44 AGS 0.508475 0.85
45 AD9 0.508475 0.871795
46 SAP 0.508475 0.85
47 5AL 0.508333 0.933333
48 CNA 0.507246 0.934211
49 ABM 0.504425 0.894737
50 B5Y 0.503876 0.947368
51 ACQ 0.5 0.871795
52 ANP 0.5 0.871795
53 NAJ 0.496403 0.933333
54 DQV 0.496241 0.933333
55 PAJ 0.496 0.8875
56 ADX 0.495726 0.809524
57 ATP A A A 0.492308 0.932432
58 DLL 0.492063 0.933333
59 00A 0.492063 0.886076
60 ATF 0.491803 0.860759
61 50T 0.491525 0.858974
62 A 0.491071 0.893333
63 AMP 0.491071 0.893333
64 MYR AMP 0.488372 0.865854
65 3UK 0.488189 0.946667
66 ADP BMA 0.488189 0.896104
67 8QN 0.488 0.933333
68 OOB 0.488 0.933333
69 SRP 0.487805 0.884615
70 6YZ 0.487805 0.871795
71 SRA 0.486726 0.848101
72 NDO 0.486301 0.921053
73 NAX 0.485294 0.853659
74 WAQ 0.484375 0.8625
75 B5V 0.484375 0.934211
76 A1R 0.484127 0.839506
77 NJP 0.482269 0.922078
78 AF3 ADP 3PG 0.481752 0.841463
79 AHZ 0.481481 0.865854
80 B5M 0.480916 0.947368
81 1ZZ 0.48062 0.865854
82 ME8 0.48062 0.865854
83 FYA 0.48062 0.883117
84 A22 0.48 0.907895
85 48N 0.477941 0.875
86 NAJ PYZ 0.47619 0.833333
87 SON 0.474576 0.884615
88 TYR AMP 0.473684 0.897436
89 9SN 0.473282 0.898734
90 LAD 0.472868 0.841463
91 A A 0.472868 0.92
92 AMO 0.472441 0.884615
93 ADQ 0.472441 0.896104
94 4AD 0.472441 0.897436
95 A3R 0.472441 0.839506
96 TYM 0.471014 0.909091
97 A12 0.470085 0.860759
98 AP2 0.470085 0.860759
99 YAP 0.469697 0.897436
100 FA5 0.469697 0.909091
101 BIS 0.469231 0.839506
102 TXA 0.469231 0.909091
103 PTJ 0.469231 0.898734
104 NB8 0.469231 0.851852
105 NAJ PZO 0.468966 0.875
106 AHX 0.46875 0.851852
107 ARG AMP 0.466667 0.811765
108 GA7 0.466667 0.909091
109 4UU 0.466667 0.897436
110 5SV 0.464567 0.851852
111 NAI 0.463768 0.886076
112 6V0 0.463768 0.875
113 T99 0.463415 0.860759
114 TAT 0.463415 0.860759
115 APC 0.46281 0.860759
116 PR8 0.461538 0.831325
117 F2R 0.461538 0.802326
118 RBY 0.459016 0.860759
119 ADV 0.459016 0.860759
120 AU1 0.458333 0.871795
121 AR6 AR6 0.455882 0.92
122 AFH 0.455882 0.841463
123 25L 0.454545 0.907895
124 25A 0.453125 0.92
125 9ZD 0.453125 0.886076
126 9ZA 0.453125 0.886076
127 GTA 0.452555 0.9125
128 4UV 0.451852 0.897436
129 AMP DBH 0.451852 0.896104
130 OMR 0.45 0.855422
131 G3A 0.448529 0.898734
132 4TA 0.448276 0.855422
133 EAD 0.447368 0.876543
134 NBP 0.447368 0.911392
135 LPA AMP 0.446043 0.821429
136 YLP 0.446043 0.823529
137 MAP 0.445312 0.85
138 G5P 0.445255 0.898734
139 XAH 0.444444 0.821429
140 4UW 0.442857 0.8875
141 TXD 0.442857 0.886076
142 80F 0.442177 0.823529
143 TXE 0.439716 0.886076
144 LAQ 0.438849 0.821429
145 COD 0.438356 0.816092
146 139 0.4375 0.853659
147 T5A 0.4375 0.845238
148 YLC 0.43662 0.843373
149 8ID 0.43662 0.911392
150 AP0 0.43662 0.875
151 YLB 0.43662 0.845238
152 P1H 0.435897 0.878049
153 PAP 0.435484 0.881579
154 AYB 0.434483 0.835294
155 UP5 0.432624 0.897436
156 IOT 0.430556 0.793103
157 YLA 0.427586 0.802326
158 2A5 0.427419 0.825
159 4TC 0.426573 0.875
160 9JJ 0.426035 0.888889
161 DZD 0.425676 0.864198
162 9K8 0.425373 0.758242
163 M24 0.423841 0.876543
164 AOC 0.420168 0.779221
165 G A A A 0.418919 0.898734
166 5AS 0.418033 0.764045
167 ADJ 0.417808 0.811765
168 LMS 0.415254 0.788235
169 A4P 0.413793 0.804598
170 Z5A 0.412903 0.825581
171 ATR 0.412698 0.868421
172 FB0 0.4125 0.788889
173 TSB 0.412214 0.802326
174 TAD 0.411348 0.841463
175 AV2 0.410853 0.822785
176 A5A 0.410853 0.811765
177 G5A 0.409449 0.764045
178 A G 0.409396 0.910256
179 UPA 0.406897 0.886076
180 7MC 0.406897 0.823529
181 U A G G 0.406667 0.910256
182 BT5 0.406667 0.793103
183 YLY 0.405229 0.835294
184 52H 0.40458 0.784091
185 A2R 0.40458 0.883117
186 VMS 0.40458 0.793103
187 54H 0.40458 0.793103
188 JB6 0.404412 0.8625
189 7MD 0.404255 0.821429
190 6AD 0.403101 0.841463
191 ODP 0.402685 0.8875
192 7D3 0.401639 0.8125
193 53H 0.401515 0.784091
194 NGD 0.401361 0.911392
195 U A 0.401316 0.910256
196 0WD 0.4 0.875
197 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: 5
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 2WSB NAD 32.2835
3 1NFQ NAI 33.8462
4 4RF2 NAP 35.8268
5 1GEG NAD 38.189
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