Receptor
PDB id Resolution Class Description Source Keywords
2STD 2.1 Å EC: 4.2.1.94 SCYTALONE DEHYDRATASE COMPLEXED WITH TIGHT-BINDING INHIBITOR CARPROPAMID MAGNAPORTHE GRISEA LYASE MELANINE BIOSYNTHESIS
Ref.: CRYOGENIC X-RAY CRYSTAL STRUCTURE ANALYSIS FOR THE OF SCYTALONE DEHYDRATASE OF A RICE BLAST FUNGUS AND TIGHT-BINDING INHIBITOR, CARPROPAMID: THE STRUCTURA OF TIGHT-BINDING INHIBITION. BIOCHEMISTRY V. 37 9931 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CRP A:175;
Valid;
none;
Kd = 0.14 nM
334.669 C15 H18 Cl3 N O CC[C@...
SO4 A:180;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
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: CRP; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 CRP 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: CRP; Similar ligands found: 1
No: Ligand Similarity coefficient
1 MS2 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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