Receptor
PDB id Resolution Class Description Source Keywords
4uf0 1.78 Å EC: 1.14.11.- CRYSTAL STRUCTURE OF JMJC DOMAIN OF HUMAN HISTONE DEMETHYLAS COMPLEX WITH EPITHERAPUETIC COMPOUND 2-(((2-((2-(DIMETHYLAM( ETHYL)AMINO)-2-OXOETHYL)AMINO)METHYL)ISONICOTINIC ACID. HOMO SAPIENS OXIDOREDUCTASE
Ref.: STRUCTURAL ANALYSIS OF HUMAN KDM5B GUIDES HISTONE DEMETHYLASE INHIBITOR DEVELOPMENT. NAT.CHEM.BIOL. V. 12 539 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN B:2269;
A:2269;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
FE2 A:2267;
B:2267;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
55.845 Fe [Fe+2...
EDO B:2272;
B:2276;
A:2275;
B:2277;
B:2278;
A:2270;
B:2270;
B:2273;
B:2274;
A:2272;
A:2276;
B:2275;
A:2271;
A:2273;
A:2274;
B:2280;
A:2277;
B:2281;
B:2279;
B:2271;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
MMK B:2268;
A:2268;
 Valid;
Valid;
 none;
none;
 submit data
306.36 C15 H22 N4 O3 CCN(/...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UF0 1.78 Å EC: 1.14.11.- CRYSTAL STRUCTURE OF JMJC DOMAIN OF HUMAN HISTONE DEMETHYLAS COMPLEX WITH EPITHERAPUETIC COMPOUND 2-(((2-((2-(DIMETHYLAM( ETHYL)AMINO)-2-OXOETHYL)AMINO)METHYL)ISONICOTINIC ACID. HOMO SAPIENS OXIDOREDUCTASE
Ref.: STRUCTURAL ANALYSIS OF HUMAN KDM5B GUIDES HISTONE DEMETHYLASE INHIBITOR DEVELOPMENT. NAT.CHEM.BIOL. V. 12 539 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 4UF0 - MMK C15 H22 N4 O3 CCN(/C=C/N....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 3AVR - OGA C4 H5 N O5 C(C(=O)O)N....
2 6F6D - AKG C5 H6 O5 C(CC(=O)O)....
3 4UF0 - MMK C15 H22 N4 O3 CCN(/C=C/N....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 3AVR - OGA C4 H5 N O5 C(C(=O)O)N....
2 6F6D - AKG C5 H6 O5 C(CC(=O)O)....
3 4UF0 - MMK C15 H22 N4 O3 CCN(/C=C/N....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MMK; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 MMK 1 1
2 LQT 0.466667 0.796296
Similar Ligands (3D)
Ligand no: 1; Ligand: MMK; Similar ligands found: 1
No: Ligand Similarity coefficient
1 OZG 0.8732
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UF0; Ligand: MMK; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4uf0.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4UF0; Ligand: MMK; 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: 4uf0.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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