Receptor
PDB id Resolution Class Description Source Keywords
6STD 1.8 Å EC: 4.2.1.94 SCYTALONE DEHYDRATASE PLUS INHIBITOR 3 MAGNAPORTHE GRISEA LYASE
Ref.: HIGH-RESOLUTION STRUCTURES OF SCYTALONE DEHYDRATASE-INHIBITOR COMPLEXES CRYSTALLIZED AT PHYSIOLOGICAL PH. PROTEINS V. 35 425 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:501;
A:502;
B:501;
C:501;
C:502;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
MS2 A:601;
B:600;
C:602;
 Valid;
Valid;
Valid;
 none;
none;
none;
 Ki = 2.3 nM
413.157 C14 H16 Br Cl2 N O2 S C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3STD 1.65 Å EC: 4.2.1.94 SCYTALONE DEHYDRATASE AND CYANOCINNOLINE INHIBITOR MAGNAPORTHE GRISEA DEHYDRATASE FUNGAL MELANIN EC 4.2.1.94 LYASE
Ref.: STRUCTURE-BASED DESIGN OF POTENT INHIBITORS OF SCYT DEHYDRATASE: DISPLACEMENT OF A WATER MOLECULE FROM ACTIVE SITE. BIOCHEMISTRY V. 37 17735 1998
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2STD Kd = 0.14 nM CRP C15 H18 Cl3 N O CC[C@]1([C....
2 6STD Ki = 2.3 nM MS2 C14 H16 Br Cl2 N O2 S C[C@@H]1[C....
3 4STD Ki = 47 pM BFS C15 H13 Br F N O2 C[C@H](c1c....
4 3STD Ki = 7.7 pM MQ0 C24 H20 N4 c1ccc(cc1)....
5 5STD Ki = 32 pM UNN C23 H19 F2 N3 C[C@@H](C(....
6 7STD Ki = 19 pM CRP C15 H18 Cl3 N O CC[C@]1([C....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2STD Kd = 0.14 nM CRP C15 H18 Cl3 N O CC[C@]1([C....
2 6STD Ki = 2.3 nM MS2 C14 H16 Br Cl2 N O2 S C[C@@H]1[C....
3 4STD Ki = 47 pM BFS C15 H13 Br F N O2 C[C@H](c1c....
4 3STD Ki = 7.7 pM MQ0 C24 H20 N4 c1ccc(cc1)....
5 5STD Ki = 32 pM UNN C23 H19 F2 N3 C[C@@H](C(....
6 7STD Ki = 19 pM CRP C15 H18 Cl3 N O CC[C@]1([C....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2STD Kd = 0.14 nM CRP C15 H18 Cl3 N O CC[C@]1([C....
2 6STD Ki = 2.3 nM MS2 C14 H16 Br Cl2 N O2 S C[C@@H]1[C....
3 4STD Ki = 47 pM BFS C15 H13 Br F N O2 C[C@H](c1c....
4 3STD Ki = 7.7 pM MQ0 C24 H20 N4 c1ccc(cc1)....
5 5STD Ki = 32 pM UNN C23 H19 F2 N3 C[C@@H](C(....
6 7STD Ki = 19 pM CRP C15 H18 Cl3 N O CC[C@]1([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MS2; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MS2 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: MS2; Similar ligands found: 1
No: Ligand Similarity coefficient
1 CRP 0.9684
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3STD; Ligand: MQ0; 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: 3std.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3STD; Ligand: MQ0; 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: 3std.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3STD; Ligand: MQ0; 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: 3std.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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