Receptor
PDB id Resolution Class Description Source Keywords
6uez 1.98 Å EC: 1.14.13.70 HUMAN STEROL 14A-DEMETHYLASE (CYP51) IN COMPLEX WITH THE SUB LANOSTEROL HOMO SAPIENS MONOOXYGENASE STEROL BIOSYNTHESIS CYTOCHROME P450 SUBSTRAINDUCED CONFORMATIONAL CHANGE OXIDOREDUCTASE
Ref.: A REQUIREMENT FOR AN ACTIVE PROTON DELIVERY NETWORK A COMPOUND I-MEDIATED C-C BOND CLEAVAGE IN CYP51 CA J.BIOL.CHEM. V. 295 9998 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LAN B:602;
A:602;
 Valid;
Valid;
 none;
none;
 submit data
426.717 C30 H50 O C[C@H...
HEM A:601;
B:601;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UHI 2.04 Å EC: 1.14.13.70 HUMAN STEROL 14-ALPHA DEMETHYLASE (CYP51) IN COMPLEX WITH VF SPACE GROUP HOMO SAPIENS OXIDOREDUCTASE MONOOXYGENASE STEROL BIOSYNTHESIS EUKARYOTMEMBRANES CYTOCHROME P450 FOLD ENDOPLASMIC RETICULUM
Ref.: HUMAN STEROL 14ALPHA-DEMETHYLASE (CYP51) AS A TARGE ANTICANCER CHEMOTHERAPY: TOWARDS STRUCTURE-AIDED DR DESIGN. J.LIPID RES. V. 57 1552 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4UHI Kd = 103 nM VFV C32 H23 F2 N5 O2 c1ccc(cc1)....
2 4UHL Kd = 103 nM VFV C32 H23 F2 N5 O2 c1ccc(cc1)....
3 6UEZ - LAN C30 H50 O C[C@H](CCC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4UHI Kd = 103 nM VFV C32 H23 F2 N5 O2 c1ccc(cc1)....
2 4UHL Kd = 103 nM VFV C32 H23 F2 N5 O2 c1ccc(cc1)....
3 6UEZ - LAN C30 H50 O C[C@H](CCC....
50% Homology Family (37)
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 4ZE2 Kd = 0.13 uM 1YN C35 H38 Cl2 N8 O4 CC[C@@H](C....
10 5HS1 Kd = 0.082 uM VOR C16 H14 F3 N5 O C[C@@H](c1....
11 4WMZ Kd = 0.074 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
12 5EAG - 5LU C15 H16 Cl3 N3 O2 CCCN(CCOc1....
13 4ZE1 Kd = 0.15 uM X2N C37 H42 F2 N8 O4 CC[C@@H]([....
14 5EAD - 5L9 C14 H15 Cl2 N3 O c1ccc(c(c1....
15 5EQB - 1YN C35 H38 Cl2 N8 O4 CC[C@@H](C....
16 4LXJ - LAN C30 H50 O C[C@H](CCC....
17 4ZDZ Kd = 0.13 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
18 4ZE3 Kd = 0.11 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
19 5EAC - TBQ C16 H22 Cl N3 O CC(C)(C)[C....
20 4ZE0 Kd = 0.03 uM VOR C16 H14 F3 N5 O C[C@@H](c1....
21 4ZDY Kd = 0.13 uM 1YN C35 H38 Cl2 N8 O4 CC[C@@H](C....
22 6AYB - KKK C26 H28 Cl2 N4 O4 CC(=O)N1CC....
23 6AY6 - VOR C16 H14 F3 N5 O C[C@@H](c1....
24 5TZ1 Kd = 20.7 nM VT1 C23 H16 F7 N5 O2 c1cc(ccc1c....
25 2VKU Kd = 29.5 uM DBE C13 H10 O3 c1cc(ccc1C....
26 1X8V Kd = 100 uM ESL C18 H24 O3 C[C@]12CC[....
27 2W0A - CII C17 H25 N3 O2 CC(C)[C@@H....
28 2W09 Kd = 35.4 uM CM9 C18 H27 N3 O2 S CC1CCC(CC1....
29 2W0B Kd = 58.3 uM CMW C16 H19 N3 O4 S Cc1ccc(cc1....
30 2CIB Kd = 7.2 uM CM6 C19 H15 N5 O3 S2 c1ccc(cc1)....
31 2CI0 Kd = 5 uM 1CM C15 H16 N2 O CC[C@H](c1....
32 1E9X - PIM C9 H8 N2 c1ccc(cc1)....
33 6CR2 Kd = 20 nM LFV C28 H19 Cl2 F4 N5 O3 c1cc(ccc1c....
34 3TIK - JKF C28 H22 Cl F2 N3 O2 Cn1cncc1[C....
35 4UHI Kd = 103 nM VFV C32 H23 F2 N5 O2 c1ccc(cc1)....
36 4UHL Kd = 103 nM VFV C32 H23 F2 N5 O2 c1ccc(cc1)....
37 6UEZ - LAN C30 H50 O C[C@H](CCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LAN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 LAN 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: LAN; Similar ligands found: 16
No: Ligand Similarity coefficient
1 98H 0.9328
2 4D8 0.9223
3 CLR 0.9047
4 K2B 0.9044
5 HC3 0.8991
6 5JK 0.8957
7 ERG 0.8887
8 TH2 0.8878
9 HCD 0.8873
10 D7S 0.8861
11 DL7 0.8805
12 HCR 0.8720
13 XCA 0.8628
14 DL4 0.8626
15 0T9 0.8576
16 3T5 0.8564
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UHI; Ligand: VFV; 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: 4uhi.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4UHI; Ligand: VFV; 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: 4uhi.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4UHI; Ligand: VFV; 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: 4uhi.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4UHI; Ligand: VFV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4uhi.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4UHI; Ligand: VFV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4uhi.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4UHI; Ligand: VFV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4uhi.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4UHI; Ligand: VFV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4uhi.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4UHI; Ligand: VFV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4uhi.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
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