Receptor
PDB id Resolution Class Description Source Keywords
5EAG 2.4 Å EC: 1.14.13.70 SACCHAROMYCES CEREVISIAE CYP51 COMPLEXED WITH THE PLANT PATH INHIBITOR PROCHLORAZ SACCHAROMYCES CEREVISIAE CYP51 PROCHLORAZ OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COXIDOREDUCTASE-OXIDOREDUCATSE INHIBITOR COMPLEX
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...
5LU A:601;
Valid;
none;
submit data
376.665 C15 H16 Cl3 N3 O2 CCCN(...
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 6 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 4 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 (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4UVR - J5Y C34 H32 Cl F N6 O2 Cc1ccc(cc1....
2 2WUZ - TPF C13 H12 F2 N6 O c1cc(c(cc1....
3 4C0C Kd < 10 nM WVH C33 H29 F3 N6 O2 c1ccc2c(c1....
4 4COH Kd ~ 10 nM T9H C31 H29 F N6 O4 S2 c1ccc2c(c1....
5 4C28 - TW5 C33 H30 Cl F N6 O2 c1ccc2c(c1....
6 2WX2 - TPF C13 H12 F2 N6 O c1cc(c(cc1....
7 4UQH Kd = 240 nM 25S C33 H29 F3 N6 O2 c1ccc2c(c1....
8 4C27 - 26N C34 H30 F4 N6 O2 c1ccc2c(c1....
9 5HS1 Kd = 0.082 uM VOR C16 H14 F3 N5 O C[C@@H](c1....
10 4WMZ Kd = 0.074 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
11 5EAG - 5LU C15 H16 Cl3 N3 O2 CCCN(CCOc1....
12 4ZE1 Kd = 0.15 uM X2N C37 H42 F2 N8 O4 CC[C@@H]([....
13 5EAD - 5L9 C14 H15 Cl2 N3 O c1ccc(c(c1....
14 4ZE3 Kd = 0.11 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
15 5EAC - TBQ C16 H22 Cl N3 O CC(C)(C)[C....
16 4ZE0 Kd = 0.03 uM VOR C16 H14 F3 N5 O C[C@@H](c1....
17 4ZDY Kd = 0.13 uM 1YN C35 H38 Cl2 N8 O4 CC[C@@H](C....
18 5TZ1 Kd = 20.7 nM VT1 C23 H16 F7 N5 O2 c1cc(ccc1c....
19 2VKU Kd = 29.5 uM DBE C13 H10 O3 c1cc(ccc1C....
20 1X8V Kd = 100 uM ESL C18 H24 O3 C[C@]12CC[....
21 2W0A - CII C17 H25 N3 O2 CC(C)[C@@H....
22 2W09 Kd = 35.4 uM CM9 C18 H27 N3 O2 S CC1CCC(CC1....
23 2W0B Kd = 58.3 uM CMW C16 H19 N3 O4 S Cc1ccc(cc1....
24 2CIB Kd = 7.2 uM CM6 C19 H15 N5 O3 S2 c1ccc(cc1)....
25 2CI0 Kd = 5 uM 1CM C15 H16 N2 O CC[C@H](c1....
26 1E9X - PIM C9 H8 N2 c1ccc(cc1)....
27 3TIK - JKF C28 H22 Cl F2 N3 O2 Cn1cncc1[C....
28 4UHI Kd = 103 nM VFV C32 H23 F2 N5 O2 c1ccc(cc1)....
29 4UHL Kd = 103 nM VFV C32 H23 F2 N5 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5LU; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5LU 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZE0; Ligand: VOR; Similar sites found: 12
This union binding pocket(no: 1) in the query (biounit: 4ze0.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1MUU SUC 0.01342 0.45406 2.75229
2 3B6C SDN 0.03039 0.41035 3.4188
3 2JHP GUN 0.009953 0.42032 3.8961
4 2VO4 4NM 0.03892 0.41768 5.47945
5 4OAS 2SW 0.01107 0.40675 14.5833
6 1T0S BML 0.03107 0.40004 17.4419
7 5L1O 7PF 0.04069 0.40149 18.7032
8 2FDW D3G 0.005318 0.44572 20.4082
9 2WH8 II2 0.005108 0.44663 20.8232
10 1ZOA 140 0.003144 0.40766 23.0444
11 4LWU 20U 0.00504 0.43355 23.5294
12 3MDV CL6 0.001221 0.41962 39.2544
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