Receptor
PDB id Resolution Class Description Source Keywords
6MVU 1.49 Å EC: 1.-.-.- STRUCTURE OF A BACTERIAL ALDH16 ACTIVE SITE MUTANT C295A COM WITH P-NITROPHENYLACETATE LOKTANELLA SP. 3ANDIMAR09 ALDEHYDE DEHYDROGENASE ALDH16 NAD OXIDOREDUCTASE ROSSMAN
Ref.: CRYSTAL STRUCTURE OF ALDEHYDE DEHYDROGENASE 16 REVE TRANS-HIERARCHICAL STRUCTURAL SIMILARITY AND A NEW J. MOL. BIOL. V. 431 524 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:802;
B:802;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 B:804;
A:804;
B:803;
A:805;
B:805;
A:803;
A:806;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
K4V B:801;
A:801;
Valid;
Valid;
none;
none;
submit data
181.145 C8 H7 N O4 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6MVU 1.49 Å EC: 1.-.-.- STRUCTURE OF A BACTERIAL ALDH16 ACTIVE SITE MUTANT C295A COM WITH P-NITROPHENYLACETATE LOKTANELLA SP. 3ANDIMAR09 ALDEHYDE DEHYDROGENASE ALDH16 NAD OXIDOREDUCTASE ROSSMAN
Ref.: CRYSTAL STRUCTURE OF ALDEHYDE DEHYDROGENASE 16 REVE TRANS-HIERARCHICAL STRUCTURAL SIMILARITY AND A NEW J. MOL. BIOL. V. 431 524 2019
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 352 families.
1 6MVU - K4V C8 H7 N O4 CC(=O)Oc1c....
2 6MVS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 6MVT - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 311 families.
1 6MVU - K4V C8 H7 N O4 CC(=O)Oc1c....
2 6MVS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 6MVT - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 207 families.
1 6MVU - K4V C8 H7 N O4 CC(=O)Oc1c....
2 6MVS - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 6MVT - NAI C21 H29 N7 O14 P2 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: K4V; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 K4V 1 1
2 PNP 0.44186 0.790698
3 4NS 0.439024 0.66
4 4NP 0.439024 0.75
5 B4N 0.418605 0.717391
6 4NB 0.4 0.837838
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6MVU; Ligand: K4V; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 6mvu.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 6D97 NAD 22.9465
2 6D97 NAD 22.9465
3 6D97 NAD 22.9465
4 6D97 NAD 22.9465
5 3IWJ NAD 48.9066
6 3IWJ NAD 48.9066
Pocket No.: 2; Query (leader) PDB : 6MVU; Ligand: K4V; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 6mvu.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 5KF6 NAD 20.5997
2 5KF6 NAD 20.5997
3 3HAZ NAD 26.3364
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