Receptor
PDB id Resolution Class Description Source Keywords
5EAE 2.11 Å EC: 1.14.13.70 SACCHAROMYCES CEREVISIAE CYP51 COMPLEXED WITH THE PLANT PATH INHIBITOR R-DESTHIO-PROTHIOCONAZOLE SACCHAROMYCES CEREVISIAE CYP51 R-DESTHIO-PROTHIOCONAZOLE OXIDOREDUCTASE-OXIDOREDUCTINHIBITOR COMPLEX OXIDOREDUCTASE-OXIDOREDUCATSE INHIBITOR
Ref.: STRUCTURAL AND FUNCTIONAL ELUCIDATION OF YEAST LANO ALPHA-DEMETHYLASE IN COMPLEX WITH AGROCHEMICAL ANTI PLOS ONE V. 11 67485 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:602;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
5L8 A:601;
 Valid;
 none;
 submit data
312.194 C14 H15 Cl2 N3 O c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZE0 2.2 Å EC: 1.14.13.70 SACCHAROMYCES CEREVISIAE CYP51 (LANOSTEROL 14-ALPHA DEMETHYL MUTANT COMPLEXED WITH VORICONAZOLE SACCHAROMYCES CEREVISIAE (STRAIN YJM78ORGANISM_COMMON: BAKER-prime S YEAST CYP51 OXIDOREDUCTASE-OXIDOREDUCATSE INHIBITOR COMPLEX Y140RESISTANCE MUTATION
Ref.: TRIAZOLE RESISTANCE MEDIATED BY MUTATIONS OF A CONS ACTIVE SITE TYROSINE IN FUNGAL LANOSTEROL 14 ALPHA-DEMETHYLASE. SCI REP V. 6 26213 2016
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5EAE - 5L8 C14 H15 Cl2 N3 O c1ccc(c(c1....
2 4ZE2 Kd = 0.13 uM 1YN C35 H38 Cl2 N8 O4 CC[C@@H](C....
3 5HS1 Kd = 0.082 uM VOR C16 H14 F3 N5 O C[C@@H](c1....
4 4WMZ Kd = 0.074 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
5 5EAG - 5LU C15 H16 Cl3 N3 O2 CCCN(CCOc1....
6 4ZE1 Kd = 0.15 uM X2N C37 H42 F2 N8 O4 CC[C@@H]([....
7 5EAD - 5L9 C14 H15 Cl2 N3 O c1ccc(c(c1....
8 5EQB - 1YN C35 H38 Cl2 N8 O4 CC[C@@H](C....
9 4LXJ - LAN C30 H50 O C[C@H](CCC....
10 4ZDZ Kd = 0.13 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
11 4ZE3 Kd = 0.11 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
12 5EAC - TBQ C16 H22 Cl N3 O CC(C)(C)[C....
13 4ZE0 Kd = 0.03 uM VOR C16 H14 F3 N5 O C[C@@H](c1....
14 4ZDY Kd = 0.13 uM 1YN C35 H38 Cl2 N8 O4 CC[C@@H](C....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5EAE - 5L8 C14 H15 Cl2 N3 O c1ccc(c(c1....
2 4ZE2 Kd = 0.13 uM 1YN C35 H38 Cl2 N8 O4 CC[C@@H](C....
3 5HS1 Kd = 0.082 uM VOR C16 H14 F3 N5 O C[C@@H](c1....
4 4WMZ Kd = 0.074 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
5 5EAG - 5LU C15 H16 Cl3 N3 O2 CCCN(CCOc1....
6 4ZE1 Kd = 0.15 uM X2N C37 H42 F2 N8 O4 CC[C@@H]([....
7 5EAD - 5L9 C14 H15 Cl2 N3 O c1ccc(c(c1....
8 5EQB - 1YN C35 H38 Cl2 N8 O4 CC[C@@H](C....
9 4LXJ - LAN C30 H50 O C[C@H](CCC....
10 4ZDZ Kd = 0.13 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
11 4ZE3 Kd = 0.11 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
12 5EAC - TBQ C16 H22 Cl N3 O CC(C)(C)[C....
13 4ZE0 Kd = 0.03 uM VOR C16 H14 F3 N5 O C[C@@H](c1....
14 4ZDY Kd = 0.13 uM 1YN C35 H38 Cl2 N8 O4 CC[C@@H](C....
15 5TZ1 Kd = 20.7 nM VT1 C23 H16 F7 N5 O2 c1cc(ccc1c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5EAE - 5L8 C14 H15 Cl2 N3 O c1ccc(c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5L8; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 5L9 1 1
2 5L8 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 5L8; Similar ligands found: 2
No: Ligand Similarity coefficient
1 M4K 0.8840
2 TPF 0.8703
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZE0; Ligand: VOR; 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: 4ze0.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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