Receptor
PDB id Resolution Class Description Source Keywords
1B2L 1.6 Å EC: 1.1.1.1 ALCOHOL DEHYDROGENASE FROM DROSOPHILA LEBANONENSIS: TERNARY WITH NAD-CYCLOHEXANONE SCAPTODROSOPHILA LEBANONENSIS OXIDOREDUCTASE DETOXIFICATION METABOLISM ALCOHOL DEHYDROGDROSOPHILA LEBANONENSIS SHORT-CHAIN DEHYDROGENASES/REDUCTATERNARY COMPLEX NAD- CYCLOHEXANONE 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
CA A:301;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
CYH A:256;
Valid;
none;
submit data
98.143 C6 H10 O C1CCC...
DTT A:257;
Invalid;
none;
submit data
154.251 C4 H10 O2 S2 C([C@...
NDC A:255;
Valid;
none;
submit data
759.552 C27 H35 N7 O15 P2 c1c[n...
View in 3D viewer
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: CYH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CYH 1 1
Ligand no: 2; Ligand: NDC; Similar ligands found: 172
No: Ligand ECFP6 Tc MDL keys Tc
1 NDC 1 1
2 ZID 0.688889 0.947368
3 NAE 0.686567 0.923077
4 NAQ 0.681481 0.9
5 NAD 0.679389 0.934211
6 A3D 0.656716 0.922078
7 NDE 0.647887 0.935065
8 AMP NAD 0.582734 0.909091
9 NXX 0.57037 0.910256
10 DND 0.57037 0.910256
11 NAP 0.561644 0.922078
12 NHD 0.560284 0.909091
13 NFD 0.552448 0.8875
14 NA0 0.543624 0.910256
15 TAP 0.536913 0.864198
16 ADP MG 0.508197 0.894737
17 ADP 0.5 0.871795
18 A2D 0.5 0.896104
19 N01 0.496644 0.909091
20 AT4 0.495935 0.839506
21 AN2 0.495935 0.860759
22 8LE 0.492188 0.851852
23 ATP MG 0.492063 0.894737
24 ADP PO3 0.492063 0.894737
25 BA3 0.491803 0.896104
26 DAL AMP 0.48855 0.884615
27 B4P 0.487805 0.896104
28 AP5 0.487805 0.896104
29 GAP 0.484375 0.873418
30 CNA 0.482993 0.910256
31 M33 0.48 0.860759
32 CA0 0.48 0.873418
33 8LQ 0.477273 0.8625
34 ADP ALF 0.476923 0.829268
35 ALF ADP 0.476923 0.829268
36 HEJ 0.47619 0.871795
37 KG4 0.47619 0.873418
38 ATP 0.47619 0.871795
39 ACP 0.47619 0.85
40 VO4 ADP 0.473282 0.884615
41 ADP VO4 0.473282 0.884615
42 NAJ 0.472973 0.909091
43 ANP 0.472868 0.85
44 5FA 0.472441 0.871795
45 AR6 0.472441 0.871795
46 APR 0.472441 0.871795
47 AQP 0.472441 0.871795
48 NAX 0.472222 0.855422
49 PR8 0.470588 0.901235
50 AD9 0.46875 0.85
51 AGS 0.46875 0.829268
52 SAP 0.46875 0.829268
53 3OD 0.467153 0.873418
54 ATF 0.465649 0.839506
55 50T 0.464567 0.8375
56 NDO 0.464516 0.897436
57 3UK 0.463235 0.922078
58 OOB 0.462687 0.909091
59 DQV 0.461538 0.909091
60 ACQ 0.461538 0.85
61 NJP 0.46 0.898734
62 WAQ 0.459854 0.935897
63 B5V 0.459854 0.910256
64 A1R 0.459259 0.864198
65 AHZ 0.458333 0.845238
66 5AL 0.458015 0.884615
67 NAJ PZO 0.457516 0.853659
68 FA5 0.457143 0.886076
69 ADX 0.456693 0.790698
70 DLL 0.455882 0.909091
71 00A 0.455882 0.864198
72 NAJ PYZ 0.455128 0.813953
73 MYR AMP 0.453237 0.890244
74 9X8 0.452555 0.829268
75 ADP BMA 0.452555 0.873418
76 OAD 0.452555 0.873418
77 OZV 0.451852 0.871795
78 ABM 0.451613 0.848101
79 45A 0.451613 0.848101
80 8LH 0.451128 0.8625
81 6YZ 0.451128 0.85
82 SRP 0.451128 0.8625
83 A 0.45082 0.87013
84 AMP 0.45082 0.87013
85 TYR AMP 0.450704 0.875
86 PRX 0.449612 0.873418
87 A3R 0.448529 0.864198
88 AMO 0.448529 0.8625
89 ADQ 0.448529 0.873418
90 HQG 0.447761 0.860759
91 YAP 0.446809 0.875
92 ATP A A A 0.446809 0.907895
93 ATP A 0.446809 0.907895
94 FYA 0.446043 0.884615
95 1ZZ 0.446043 0.890244
96 A22 0.444444 0.884615
97 AR6 AR6 0.444444 0.896104
98 ARG AMP 0.444444 0.835294
99 NAI 0.442177 0.864198
100 6V0 0.442177 0.853659
101 8QN 0.441176 0.884615
102 9SN 0.439716 0.876543
103 TAT 0.439394 0.839506
104 T99 0.439394 0.839506
105 LAD 0.438849 0.888889
106 4AD 0.437956 0.875
107 PAJ 0.437956 0.821429
108 4TA 0.437909 0.857143
109 SON 0.4375 0.886076
110 B5Y 0.43662 0.898734
111 B5M 0.43662 0.898734
112 ME8 0.435714 0.823529
113 PTJ 0.435714 0.831325
114 BIS 0.435714 0.864198
115 LPA AMP 0.435374 0.890244
116 APC MG 0.435115 0.896104
117 AHX 0.434783 0.831325
118 4UU 0.434483 0.875
119 A12 0.433071 0.8625
120 AP2 0.433071 0.8625
121 25L 0.432624 0.884615
122 GTA 0.431507 0.86747
123 25A 0.430657 0.896104
124 5SV 0.430657 0.876543
125 4UV 0.430556 0.875
126 AF3 ADP 3PG 0.42953 0.821429
127 TXE 0.42953 0.8875
128 NBP 0.428571 0.888889
129 LAQ 0.428571 0.890244
130 A A 0.428571 0.896104
131 139 0.427632 0.878049
132 G3A 0.427586 0.876543
133 APC 0.427481 0.8625
134 48N 0.425676 0.831325
135 NB8 0.425532 0.831325
136 TXA 0.425532 0.8625
137 AFH 0.424658 0.821429
138 G5P 0.424658 0.876543
139 SRA 0.424 0.82716
140 XAH 0.423611 0.86747
141 AU1 0.423077 0.85
142 TXD 0.422819 0.8875
143 4UW 0.422819 0.843373
144 AMP DBH 0.42069 0.873418
145 OMR 0.42 0.879518
146 T5A 0.418301 0.847059
147 A4P 0.414474 0.786517
148 80F 0.414013 0.804598
149 Z5A 0.41358 0.827586
150 ADV 0.413534 0.8625
151 RBY 0.413534 0.8625
152 UP5 0.413333 0.875
153 MAP 0.413043 0.829268
154 F2R 0.412903 0.825581
155 IOT 0.411765 0.858824
156 EAD 0.411043 0.833333
157 TYM 0.410596 0.886076
158 COD 0.410256 0.83908
159 9ZD 0.410072 0.841463
160 9ZA 0.410072 0.841463
161 YLA 0.409091 0.869048
162 4TC 0.407895 0.853659
163 8ID 0.407895 0.888889
164 BT5 0.407643 0.858824
165 YLP 0.406667 0.869048
166 YLY 0.40625 0.858824
167 GA7 0.405405 0.839506
168 ODP 0.403846 0.865854
169 PAP 0.402985 0.858974
170 G A A A 0.401274 0.876543
171 P1H 0.401198 0.835294
172 ADJ 0.4 0.857143
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
APoc FAQ
Feedback