Receptor
PDB id Resolution Class Description Source Keywords
4DWV 1.14 Å EC: 1.1.1.1 HORSE ALCOHOL DEHYDROGENASE COMPLEXED WITH NAD+ AND 2,3,4,5, PENTAFLUOROBENZYL ALCOHOL EQUUS CABALLUS ALCOHOL DEHYDROGENASE NAD+ PENTAFLUOROBENZYL ALCOHOL MICHCOMPLEX ROSSMANN FOLD OXIDOREDUCTASE
Ref.: ATOMIC-RESOLUTION STRUCTURES OF HORSE LIVER ALCOHOL DEHYDROGENASE WITH NAD(+) AND FLUOROALCOHOLS DEFINE MICHAELIS COMPLEXES. BIOCHEMISTRY V. 51 4035 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MRD A:379;
A:380;
A:381;
B:379;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
118.174 C6 H14 O2 C[C@H...
NAJ A:377;
B:377;
Valid;
Valid;
none;
none;
submit data
663.425 C21 H27 N7 O14 P2 c1cc(...
PFB A:378;
B:378;
Valid;
Valid;
none;
none;
Ki = 0.52 uM
198.09 C7 H3 F5 O C(c1c...
ZN A:375;
A:376;
B:375;
B:376;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2JHF 1 Å EC: 1.1.1.1 STRUCTURAL EVIDENCE FOR A LIGAND COORDINATION SWITCH IN LIVER ALCOHOL DEHYDROGENASE EQUUS CABALLUS OXIDOREDUCTASE METAL COORDINATION NAD ZINC INHIBITION ACETYLATION METAL-BINDING ALCOHOL DEHYDROGENASE
Ref.: STRUCTURAL EVIDENCE FOR A LIGAND COORDINATION SWITCH IN LIVER ALCOHOL DEHYDROGENASE BIOCHEMISTRY V. 46 5446 2007
Members (39)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1JU9 Ki = 1640 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 5VN1 Ki = 5.4 uM NWH C8 H17 N O CCCCC[C@H]....
3 2JHG - NAD IBO n/a n/a
4 6CY3 - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
5 1P1R Ki = 15 uM NMH C8 H17 N O CCCCC[C@@H....
6 1MG0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
7 2JHF Kd = 5 nM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 1N8K - NAJ PZO n/a n/a
9 1QLH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
10 3OQ6 - NAJ C21 H27 N7 O14 P2 c1cc(c[n+]....
11 3BTO Ki = 0.72 uM SSB C8 H16 O S CCCC[C@H]1....
12 4NFH - PFB C7 H3 F5 O C(c1c(c(c(....
13 5VL0 Ki = 0.74 uM BNF C8 H9 N O c1ccc(cc1)....
14 1BTO Ki = 0.31 uM SSB C8 H16 O S CCCC[C@H]1....
15 1LDE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
16 1N92 Ki = 0.02 uM NAJ PYZ n/a n/a
17 1QV7 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
18 4DWV Ki = 0.52 uM PFB C7 H3 F5 O C(c1c(c(c(....
19 1MGO Ki = 51 uM PFB C7 H3 F5 O C(c1c(c(c(....
20 1LDY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
21 1HLD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
22 1HET - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
23 1HEU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
24 1AXG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
25 5KCZ Kd = 15 uM NAJ C21 H27 N7 O14 P2 c1cc(c[n+]....
26 5KCP Ki = 740 uM PFB C7 H3 F5 O C(c1c(c(c(....
27 6CXX - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
28 4NFS - ETF C2 H3 F3 O C(C(F)(F)F....
29 4NG5 Ki = 1.9 uM PFB C7 H3 F5 O C(c1c(c(c(....
30 1QV6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
31 5VKR Ki = 41 uM APR C15 H23 N5 O14 P2 c1nc(c2c(n....
32 1EE2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
33 1A71 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
34 4DXH Ki = 8.4 uM ETF C2 H3 F3 O C(C(F)(F)F....
35 2OHX - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
36 5VJG Kd = 0.31 mM 0BP C10 H8 N2 c1ccnc(c1)....
37 1AXE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
38 2OXI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
39 1HF3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% Homology Family (64)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1E3I - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1E3L - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 1E3E - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 1JU9 Ki = 1640 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 5VN1 Ki = 5.4 uM NWH C8 H17 N O CCCCC[C@H]....
6 2JHG - NAD IBO n/a n/a
7 6CY3 - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
8 1P1R Ki = 15 uM NMH C8 H17 N O CCCCC[C@@H....
9 1MG0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
10 2JHF Kd = 5 nM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
11 1N8K - NAJ PZO n/a n/a
12 1QLH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
13 3OQ6 - NAJ C21 H27 N7 O14 P2 c1cc(c[n+]....
14 3BTO Ki = 0.72 uM SSB C8 H16 O S CCCC[C@H]1....
15 4NFH - PFB C7 H3 F5 O C(c1c(c(c(....
16 5VL0 Ki = 0.74 uM BNF C8 H9 N O c1ccc(cc1)....
17 1BTO Ki = 0.31 uM SSB C8 H16 O S CCCC[C@H]1....
18 1LDE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
19 1N92 Ki = 0.02 uM NAJ PYZ n/a n/a
20 1QV7 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
21 4DWV Ki = 0.52 uM PFB C7 H3 F5 O C(c1c(c(c(....
22 1MGO Ki = 51 uM PFB C7 H3 F5 O C(c1c(c(c(....
23 1LDY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
24 1HLD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
25 1HET - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
26 1HEU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
27 1AXG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
28 5KCZ Kd = 15 uM NAJ C21 H27 N7 O14 P2 c1cc(c[n+]....
29 5KCP Ki = 740 uM PFB C7 H3 F5 O C(c1c(c(c(....
30 6CXX - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
31 4NFS - ETF C2 H3 F3 O C(C(F)(F)F....
32 4NG5 Ki = 1.9 uM PFB C7 H3 F5 O C(c1c(c(c(....
33 1QV6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
34 5VKR Ki = 41 uM APR C15 H23 N5 O14 P2 c1nc(c2c(n....
35 1EE2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
36 1A71 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
37 4DXH Ki = 8.4 uM ETF C2 H3 F3 O C(C(F)(F)F....
38 2OHX - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
39 5VJG Kd = 0.31 mM 0BP C10 H8 N2 c1ccnc(c1)....
40 1AXE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
41 2OXI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
42 1HF3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
43 1D1T - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
44 1D1S - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
45 1CDO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
46 1MP0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 2FZE - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
48 2FZW Kd = 0.076 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
49 1M6W - 12H C12 H24 O3 C(CCCCCC(=....
50 1MA0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
51 1U3T Ki = 0.36 uM CCB C10 H17 N O C1CCC(C1)N....
52 1U3V Ki = 0.33 uM HPL C8 H17 N O CCCCCCCNC=....
53 1HDY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
54 1HSZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
55 1U3W Ki = 0.41 uM FXY C9 H19 N O CCCCCC[C@@....
56 1HDZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
57 1HT0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
58 1U3U Ki = 0.33 uM BNF C8 H9 N O c1ccc(cc1)....
59 1HDX - CXL C6 H12 O C1CCC(CC1)....
60 1HTB Kd = 670 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
61 1HSO - PYZ C3 H3 I N2 c1c(cn[nH]....
62 1DEH Kd = 1.9 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
63 4RQU Kd = 1.6 mM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
64 1P0F - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (65)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1E3I - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 1E3L - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 1E3E - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 1JU9 Ki = 1640 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 5VN1 Ki = 5.4 uM NWH C8 H17 N O CCCCC[C@H]....
6 2JHG - NAD IBO n/a n/a
7 6CY3 - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
8 1P1R Ki = 15 uM NMH C8 H17 N O CCCCC[C@@H....
9 1MG0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
10 2JHF Kd = 5 nM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
11 1N8K - NAJ PZO n/a n/a
12 1QLH - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
13 3OQ6 - NAJ C21 H27 N7 O14 P2 c1cc(c[n+]....
14 3BTO Ki = 0.72 uM SSB C8 H16 O S CCCC[C@H]1....
15 4NFH - PFB C7 H3 F5 O C(c1c(c(c(....
16 5VL0 Ki = 0.74 uM BNF C8 H9 N O c1ccc(cc1)....
17 1BTO Ki = 0.31 uM SSB C8 H16 O S CCCC[C@H]1....
18 1LDE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
19 1N92 Ki = 0.02 uM NAJ PYZ n/a n/a
20 1QV7 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
21 4DWV Ki = 0.52 uM PFB C7 H3 F5 O C(c1c(c(c(....
22 1MGO Ki = 51 uM PFB C7 H3 F5 O C(c1c(c(c(....
23 1LDY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
24 1HLD - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
25 1HET - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
26 1HEU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
27 1AXG - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
28 5KCZ Kd = 15 uM NAJ C21 H27 N7 O14 P2 c1cc(c[n+]....
29 5KCP Ki = 740 uM PFB C7 H3 F5 O C(c1c(c(c(....
30 6CXX - COD C21 H35 N7 O13 P2 S CC(C)(CO[P....
31 4NFS - ETF C2 H3 F3 O C(C(F)(F)F....
32 4NG5 Ki = 1.9 uM PFB C7 H3 F5 O C(c1c(c(c(....
33 1QV6 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
34 5VKR Ki = 41 uM APR C15 H23 N5 O14 P2 c1nc(c2c(n....
35 1EE2 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
36 1A71 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
37 4DXH Ki = 8.4 uM ETF C2 H3 F3 O C(C(F)(F)F....
38 2OHX - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
39 5VJG Kd = 0.31 mM 0BP C10 H8 N2 c1ccnc(c1)....
40 1AXE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
41 2OXI - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
42 1HF3 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
43 1D1T - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
44 1D1S - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
45 1CDO - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
46 1MP0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
47 2FZE - APR C15 H23 N5 O14 P2 c1nc(c2c(n....
48 2FZW Kd = 0.076 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
49 1M6W - 12H C12 H24 O3 C(CCCCCC(=....
50 1MA0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
51 1U3T Ki = 0.36 uM CCB C10 H17 N O C1CCC(C1)N....
52 1U3V Ki = 0.33 uM HPL C8 H17 N O CCCCCCCNC=....
53 1HDY - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
54 1HSZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
55 1U3W Ki = 0.41 uM FXY C9 H19 N O CCCCCC[C@@....
56 1HDZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
57 1HT0 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
58 1U3U Ki = 0.33 uM BNF C8 H9 N O c1ccc(cc1)....
59 1HDX - CXL C6 H12 O C1CCC(CC1)....
60 1HTB Kd = 670 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
61 1HSO - PYZ C3 H3 I N2 c1c(cn[nH]....
62 1DEH Kd = 1.9 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
63 1F8F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
64 4RQU Kd = 1.6 mM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
65 1P0F - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAJ; Similar ligands found: 36
No: Ligand ECFP6 Tc MDL keys Tc
1 NAJ 1 1
2 NAD 0.683333 0.972222
3 NHD 0.669421 0.945205
4 NFD 0.645161 0.921053
5 AMP NAD 0.642276 0.972222
6 A3D 0.59375 0.958904
7 NAP 0.567164 0.986111
8 N01 0.564885 0.972222
9 NDO 0.559702 0.958904
10 DND 0.552 0.945946
11 NXX 0.552 0.945946
12 NGD 0.546875 0.922078
13 NMN 0.504762 0.875
14 ZID 0.5 0.958904
15 TAP 0.496454 0.921053
16 NAE 0.496403 0.933333
17 NA0 0.492958 0.972603
18 NAQ 0.492857 0.909091
19 8ID 0.484848 0.897436
20 NBP 0.482517 0.922078
21 NDC 0.472973 0.909091
22 NDE 0.469388 0.972603
23 CNA 0.459854 0.945946
24 ADP PO3 0.440678 0.957747
25 ENQ 0.433071 0.90411
26 NCN 0.432432 0.780822
27 ADP ALF 0.42623 0.883117
28 ALF ADP 0.42623 0.883117
29 ADP VO4 0.422764 0.918919
30 VO4 ADP 0.422764 0.918919
31 GAP 0.421488 0.932432
32 9JJ 0.420732 0.875
33 NAJ PZO 0.413793 0.909091
34 NNR 0.413462 0.739726
35 ADP BMA 0.403101 0.932432
36 AHZ 0.40146 0.851852
Ligand no: 2; Ligand: PFB; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PFB 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2JHF; Ligand: NAD; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 2jhf.bio1) has 193 residues
No: Leader PDB Ligand Sequence Similarity
1 1PL6 NAD 42.1348
Pocket No.: 2; Query (leader) PDB : 2JHF; Ligand: NAD; 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: 2jhf.bio1) has 194 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
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