Receptor
PDB id Resolution Class Description Source Keywords
4W6Z 2.4 Å EC: 1.1.1.1 YEAST ALCOHOL DEHYDROGENASE I, SACCHAROMYCES CEREVISIAE FERM ENZYME SACCHAROMYCES CEREVISIAE TETRAMER OF ASYMMETRIC DIMERS ZINC COORDINATION INTRAMOLECDISULFIDE BONDS OXIDOREDUCTASE
Ref.: YEAST ALCOHOL DEHYDROGENASE STRUCTURE AND CATALYSIS BIOCHEMISTRY V. 53 5791 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ETF A:404;
C:404;
D:404;
B:404;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 2.8 mM
100.04 C2 H3 F3 O C(C(F...
8ID A:403;
C:403;
Valid;
Valid;
none;
none;
Kd = 920 uM
790.33 C21 H27 I N7 O14 P2 c1cc(...
ZN B:401;
D:402;
D:401;
C:401;
A:401;
C:402;
B:402;
A:402;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4W6Z 2.4 Å EC: 1.1.1.1 YEAST ALCOHOL DEHYDROGENASE I, SACCHAROMYCES CEREVISIAE FERM ENZYME SACCHAROMYCES CEREVISIAE TETRAMER OF ASYMMETRIC DIMERS ZINC COORDINATION INTRAMOLECDISULFIDE BONDS OXIDOREDUCTASE
Ref.: YEAST ALCOHOL DEHYDROGENASE STRUCTURE AND CATALYSIS BIOCHEMISTRY V. 53 5791 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 4W6Z Ki = 2.8 mM ETF C2 H3 F3 O C(C(F)(F)F....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 4W6Z Ki = 2.8 mM ETF C2 H3 F3 O C(C(F)(F)F....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4GKV - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 6FFZ - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 3JV7 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 5O9D - 9ON C6 H10 O4 C[C@@H](CC....
5 6FFX - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 5O8Q - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
7 5O8H - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
8 5O9F - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
9 1RJW - ETF C2 H3 F3 O C(C(F)(F)F....
10 4W6Z Ki = 2.8 mM ETF C2 H3 F3 O C(C(F)(F)F....
11 1LLU - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
12 1H2B - OCA C8 H16 O2 CCCCCCCC(=....
13 3WLE - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
14 1R37 Kd = 0.66 uM NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ETF; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ETF 1 1
Ligand no: 2; Ligand: 8ID; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 8ID 1 1
2 NBP 0.612403 0.949367
3 NAD 0.609756 0.922078
4 NXX 0.596639 0.923077
5 DND 0.596639 0.923077
6 NGD 0.552 0.901235
7 NFD 0.550388 0.948718
8 NHD 0.546875 0.897436
9 A3D 0.538462 0.910256
10 NAP 0.537313 0.910256
11 NMN 0.524752 0.807692
12 CNA 0.496183 0.923077
13 NDO 0.485507 0.886076
14 NAJ 0.484848 0.897436
15 NA0 0.475177 0.898734
16 AMP NAD 0.466667 0.897436
17 NCN 0.462264 0.74359
18 TAP 0.457746 0.853659
19 NAQ 0.453901 0.888889
20 N01 0.446043 0.897436
21 NNR 0.444444 0.705128
22 ZID 0.440559 0.935065
23 NAE 0.43662 0.911392
24 NDE 0.422819 0.923077
25 9JJ 0.42236 0.925926
26 NJP 0.417266 0.911392
27 NDC 0.407895 0.888889
28 8BR 0.40708 0.898734
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4W6Z; Ligand: 8ID; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 4w6z.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 3TWO NDP 45.8213
2 3TWO NDP 45.8213
Pocket No.: 2; Query (leader) PDB : 4W6Z; Ligand: 8ID; 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: 4w6z.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4W6Z; Ligand: ETF; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 4w6z.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 3TWO NDP 45.8213
Pocket No.: 4; Query (leader) PDB : 4W6Z; Ligand: ETF; 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: 4w6z.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4W6Z; Ligand: ETF; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4w6z.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4W6Z; Ligand: ETF; 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: 4w6z.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4W6Z; Ligand: ETF; 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: 4w6z.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4W6Z; Ligand: ETF; 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: 4w6z.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4W6Z; Ligand: ETF; Similar sites found with APoc: 1
This union binding pocket(no: 9) in the query (biounit: 4w6z.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 3TWO NDP 45.8213
Pocket No.: 10; Query (leader) PDB : 4W6Z; Ligand: ETF; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4w6z.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 4W6Z; Ligand: 8ID; Similar sites found with APoc: 2
This union binding pocket(no: 11) in the query (biounit: 4w6z.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 3TWO NDP 45.8213
2 3TWO NDP 45.8213
Pocket No.: 12; Query (leader) PDB : 4W6Z; Ligand: 8ID; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 4w6z.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
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