Receptor
PDB id Resolution Class Description Source Keywords
1ZK4 1 Å EC: 1.1.1.2 STRUCTURE OF R-SPECIFIC ALCOHOL DEHYDROGENASE (WILDTYPE) FRO LACTOBACILLUS BREVIS IN COMPLEX WITH ACETOPHENONE AND NADP LACTOBACILLUS BREVIS SHORT CHAIN REDUCTASES/DEHYDROGENASES MAGNESIUM DEPENDENCESPECIFIC ALCOHOL DEHYDROGENASE OXIDOREDUCTASE
Ref.: ATOMIC RESOLUTION STRUCTURES OF R-SPECIFIC ALCOHOL DEHYDROGENASE FROM LACTOBACILLUS BREVIS PROVIDE THE STRUCTURAL BASES OF ITS SUBSTRATE AND COSUBSTRATE SPECIFICITY J.MOL.BIOL. V. 349 801 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AC0 A:1260;
Valid;
none;
submit data
120.149 C8 H8 O CC(=O...
MG A:1252;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
NAP A:1270;
Valid;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ZK4 1 Å EC: 1.1.1.2 STRUCTURE OF R-SPECIFIC ALCOHOL DEHYDROGENASE (WILDTYPE) FRO LACTOBACILLUS BREVIS IN COMPLEX WITH ACETOPHENONE AND NADP LACTOBACILLUS BREVIS SHORT CHAIN REDUCTASES/DEHYDROGENASES MAGNESIUM DEPENDENCESPECIFIC ALCOHOL DEHYDROGENASE OXIDOREDUCTASE
Ref.: ATOMIC RESOLUTION STRUCTURES OF R-SPECIFIC ALCOHOL DEHYDROGENASE FROM LACTOBACILLUS BREVIS PROVIDE THE STRUCTURAL BASES OF ITS SUBSTRATE AND COSUBSTRATE SPECIFICITY J.MOL.BIOL. V. 349 801 2005
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1ZK4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1ZK0 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
3 1ZJZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 1ZJY - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
5 1ZK1 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1ZK4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 1ZK0 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
3 1ZJZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 1ZJY - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
5 1ZK1 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 4RF2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3VZS - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 4BNT ic50 = 137.69 uM 36E C8 H5 F3 N2 c1ccc2c(c1....
3 4BNY ic50 = 0.08 uM 36I C16 H15 N3 O S c1ccc(cc1)....
4 1NFR - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1O5I - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 2ZTL - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
7 1ZK4 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
8 1ZK0 - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
9 3LQF - MRY C4 H10 O4 C([C@H]([C....
10 1CYD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
11 4ZA2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AC0; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 AC0 1 1
2 BZQ 0.52 0.7
3 I1E 0.482759 0.727273
Ligand no: 2; Ligand: NAP; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ZK4; Ligand: AC0; Similar sites found with APoc: 22
This union binding pocket(no: 1) in the query (biounit: 1zk4.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 5L53 NAP 17.1315
2 2JAH NDP 39.2713
3 1W8D NAP 44.2231
4 1W73 NAP 44.2231
5 5OVL NAP 45.4183
6 1W6U NAP 45.8167
7 4KWI NAP 46.2151
8 5THQ NDP 46.6912
9 6CI9 NAP 47.4104
10 4FN4 NAD 47.4104
11 2EWM NAD 47.7912
12 1Q7B NAP 47.9508
13 1UZN NAP 48.1781
14 1H5Q NAP 48.2072
15 3ICC NAP 48.2072
16 3A28 NAD 48.6056
17 1E3W NAD 49.4024
18 1E6W NAD 49.4024
19 1U7T TDT 49.4024
20 5T2U NAP 49.5968
21 4OSP NAP 49.8008
22 5YSS NAD 49.8008
Pocket No.: 2; Query (leader) PDB : 1ZK4; Ligand: AC0; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1zk4.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1ZK4; Ligand: AC0; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1zk4.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1ZK4; Ligand: AC0; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1zk4.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1ZK4; Ligand: NAP; Similar sites found with APoc: 28
This union binding pocket(no: 5) in the query (biounit: 1zk4.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 5L53 NAP 17.1315
2 4YAG NAI 35.8566
3 3TN7 NJP 39.0438
4 2JAH NDP 39.2713
5 2JAP NDP 40.081
6 1W8D NAP 44.2231
7 1W73 NAP 44.2231
8 3SJU NDP 45.0199
9 5OVL NAP 45.4183
10 1W6U NAP 45.8167
11 4KWI NAP 46.2151
12 5Z2L NDP 46.5306
13 5THQ NDP 46.6912
14 6CI9 NAP 47.4104
15 4FN4 NAD 47.4104
16 2EWM NAD 47.7912
17 1Q7B NAP 47.9508
18 1UZN NAP 48.1781
19 1H5Q NAP 48.2072
20 3ICC NAP 48.2072
21 2B4Q NAP 48.2072
22 3A28 NAD 48.6056
23 1E3W NAD 49.4024
24 1E6W NAD 49.4024
25 1U7T TDT 49.4024
26 5T2U NAP 49.5968
27 4OSP NAP 49.8008
28 5YSS NAD 49.8008
Pocket No.: 6; Query (leader) PDB : 1ZK4; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1zk4.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1ZK4; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1zk4.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1ZK4; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1zk4.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback