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 - 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: CYH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CYH 1 1
Ligand no: 2; Ligand: NDC; Similar ligands found: 161
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 DND 0.57037 0.910256
10 NXX 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 A2D 0.5 0.896104
17 ADP 0.5 0.871795
18 N01 0.496644 0.909091
19 AN2 0.495935 0.860759
20 AT4 0.495935 0.839506
21 ADP PO3 0.492063 0.894737
22 BA3 0.491803 0.896104
23 DAL AMP 0.48855 0.884615
24 AP5 0.487805 0.896104
25 B4P 0.487805 0.896104
26 GAP 0.484375 0.873418
27 CNA 0.482993 0.910256
28 CA0 0.48 0.873418
29 M33 0.48 0.860759
30 ADP ALF 0.476923 0.829268
31 ALF ADP 0.476923 0.829268
32 ATP 0.47619 0.871795
33 ACP 0.47619 0.85
34 HEJ 0.47619 0.871795
35 ADP VO4 0.473282 0.884615
36 VO4 ADP 0.473282 0.884615
37 NAJ 0.472973 0.909091
38 ANP 0.472868 0.85
39 5FA 0.472441 0.871795
40 APR 0.472441 0.871795
41 AQP 0.472441 0.871795
42 AR6 0.472441 0.871795
43 NAX 0.472222 0.855422
44 PR8 0.470588 0.901235
45 AD9 0.46875 0.85
46 AGS 0.46875 0.829268
47 SAP 0.46875 0.829268
48 3OD 0.467153 0.873418
49 ATF 0.465649 0.839506
50 50T 0.464567 0.8375
51 NDO 0.464516 0.897436
52 3UK 0.463235 0.922078
53 OOB 0.462687 0.909091
54 ACQ 0.461538 0.85
55 DQV 0.461538 0.909091
56 NJP 0.46 0.898734
57 WAQ 0.459854 0.935897
58 B5V 0.459854 0.910256
59 A1R 0.459259 0.864198
60 AHZ 0.458333 0.845238
61 5AL 0.458015 0.884615
62 NAJ PZO 0.457516 0.853659
63 FA5 0.457143 0.886076
64 ADX 0.456693 0.790698
65 00A 0.455882 0.864198
66 DLL 0.455882 0.909091
67 NAJ PYZ 0.455128 0.813953
68 MYR AMP 0.453237 0.890244
69 OAD 0.452555 0.873418
70 9X8 0.452555 0.829268
71 ADP BMA 0.452555 0.873418
72 ABM 0.451613 0.848101
73 6YZ 0.451128 0.85
74 SRP 0.451128 0.8625
75 A 0.45082 0.87013
76 AMP 0.45082 0.87013
77 TYR AMP 0.450704 0.875
78 PRX 0.449612 0.873418
79 AMO 0.448529 0.8625
80 A3R 0.448529 0.864198
81 ADQ 0.448529 0.873418
82 ATP A A A 0.446809 0.907895
83 YAP 0.446809 0.875
84 FYA 0.446043 0.884615
85 1ZZ 0.446043 0.890244
86 AR6 AR6 0.444444 0.896104
87 A22 0.444444 0.884615
88 ARG AMP 0.444444 0.835294
89 6V0 0.442177 0.853659
90 NAI 0.442177 0.864198
91 8QN 0.441176 0.884615
92 9SN 0.439716 0.876543
93 TAT 0.439394 0.839506
94 T99 0.439394 0.839506
95 LAD 0.438849 0.888889
96 PAJ 0.437956 0.821429
97 4AD 0.437956 0.875
98 4TA 0.437909 0.857143
99 SON 0.4375 0.886076
100 B5M 0.43662 0.898734
101 B5Y 0.43662 0.898734
102 PTJ 0.435714 0.831325
103 BIS 0.435714 0.864198
104 ME8 0.435714 0.823529
105 LPA AMP 0.435374 0.890244
106 AHX 0.434783 0.831325
107 4UU 0.434483 0.875
108 AP2 0.433071 0.8625
109 A12 0.433071 0.8625
110 25L 0.432624 0.884615
111 GTA 0.431507 0.86747
112 25A 0.430657 0.896104
113 5SV 0.430657 0.876543
114 4UV 0.430556 0.875
115 AF3 ADP 3PG 0.42953 0.821429
116 TXE 0.42953 0.8875
117 NBP 0.428571 0.888889
118 LAQ 0.428571 0.890244
119 A A 0.428571 0.896104
120 139 0.427632 0.878049
121 G3A 0.427586 0.876543
122 APC 0.427481 0.8625
123 48N 0.425676 0.831325
124 TXA 0.425532 0.8625
125 NB8 0.425532 0.831325
126 AFH 0.424658 0.821429
127 G5P 0.424658 0.876543
128 SRA 0.424 0.82716
129 XAH 0.423611 0.86747
130 AU1 0.423077 0.85
131 TXD 0.422819 0.8875
132 4UW 0.422819 0.843373
133 AMP DBH 0.42069 0.873418
134 OMR 0.42 0.879518
135 T5A 0.418301 0.847059
136 A4P 0.414474 0.786517
137 80F 0.414013 0.804598
138 Z5A 0.41358 0.827586
139 RBY 0.413534 0.8625
140 ADV 0.413534 0.8625
141 UP5 0.413333 0.875
142 MAP 0.413043 0.829268
143 F2R 0.412903 0.825581
144 IOT 0.411765 0.858824
145 EAD 0.411043 0.833333
146 TYM 0.410596 0.886076
147 COD 0.410256 0.83908
148 9ZA 0.410072 0.841463
149 9ZD 0.410072 0.841463
150 YLA 0.409091 0.869048
151 8ID 0.407895 0.888889
152 4TC 0.407895 0.853659
153 BT5 0.407643 0.858824
154 YLP 0.406667 0.869048
155 YLY 0.40625 0.858824
156 GA7 0.405405 0.839506
157 ODP 0.403846 0.865854
158 PAP 0.402985 0.858974
159 G A A A 0.401274 0.876543
160 P1H 0.401198 0.835294
161 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: 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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