Receptor
PDB id Resolution Class Description Source Keywords
4UHL 2.5 Å EC: 1.14.13.70 HUMAN STEROL 14-ALPHA DEMETHYLASE (CYP51) IN COMPLEX WITH VFV IN P1 SPACE GROUP HOMO SAPIENS CYTOCHROME P450 CYP51 OXIDOREDUCTASE MONOOXYGENASE STEROBIOSYNTHESIS EUKARYOTIC MEMBRANES 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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
VFV F:580;
B:580;
B:600;
E:600;
G:580;
H:600;
C:580;
C:600;
G:600;
E:580;
D:600;
F:600;
D:580;
A:580;
A:600;
H:580;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
Kd = 103 nM
547.554 C32 H23 F2 N5 O2 c1ccc...
HEM A:540;
H:540;
C:540;
B:540;
G:540;
D:540;
E:540;
F:540;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
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
4UHL 2.5 Å EC: 1.14.13.70 HUMAN STEROL 14-ALPHA DEMETHYLASE (CYP51) IN COMPLEX WITH VFV IN P1 SPACE GROUP HOMO SAPIENS CYTOCHROME P450 CYP51 OXIDOREDUCTASE MONOOXYGENASE STEROBIOSYNTHESIS EUKARYOTIC MEMBRANES 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 (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 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)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 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)....
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: VFV; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 VFV 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found: 14
This union binding pocket(no: 1) in the query (biounit: 4uhl.bio5) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1M2Z BOG 0.0009966 0.49152 2.33463
2 1TV5 N8E 0.02042 0.4115 2.93454
3 3VRV YSD 0.01086 0.41725 3.69004
4 5LX9 OLB 0.01349 0.40139 5.53746
5 5E7V M7E 0.00815 0.40516 6.66667
6 2CB8 MYA 0.02871 0.40388 6.89655
7 5V4R MGT 0.03281 0.40137 7.40741
8 5HDA SER MET PRO GLU LEU SER PRO VAL LEU 0.02675 0.4043 8.87097
9 2WH8 II2 0.02251 0.40207 11.6223
10 4L77 CNL 0.02088 0.40371 20.603
11 4JX1 CAH 0.02126 0.40325 22.1687
12 1ZOA 140 0.01473 0.40096 28.6996
13 2FDW D3G 0.006306 0.42985 39.4619
14 3MDV CL6 0.00028 0.47308 39.6861
Pocket No.: 2; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4uhl.bio5) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4uhl.bio7) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found: 7
This union binding pocket(no: 4) in the query (biounit: 4uhl.bio7) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MRP GSH 0.02119 0.40392 2.46637
2 4MNS 2AX 0.009738 0.42245 5.03145
3 4YSX E23 0.02568 0.40165 5.8296
4 2JKG PRO PRO PRO PRO PRO PRO PRO PRO 0.03121 0.40003 10.6145
5 4J6C STR 0.02278 0.40434 20
6 3LXI CAM 0.02872 0.40107 31.1164
7 4RQL SNE 0.01724 0.40623 38.8655
Pocket No.: 5; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found: 6
This union binding pocket(no: 5) in the query (biounit: 4uhl.bio3) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4N14 WR7 0.01081 0.43844 3.50318
2 4XBT 3ZQ 0.03108 0.40191 3.87097
3 4GQP B40 0.0321 0.41367 6.82731
4 4B1L FRU 0.02082 0.43056 7.87879
5 5OO5 UUA 0.02493 0.40009 13.7097
6 3P3Z P3Z 0.0265 0.40972 19.7115
Pocket No.: 6; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4uhl.bio3) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found: 4
This union binding pocket(no: 7) in the query (biounit: 4uhl.bio1) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4V3I ASP LEU THR ARG PRO 0.04377 0.40894 2.72374
2 5V3D FCN 0.02271 0.42409 3.44828
3 3O5X JZG 0.03492 0.40141 3.98551
4 4OKD GLC GLC GLC 0.01096 0.43908 4.26009
Pocket No.: 8; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4uhl.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found: 1
This union binding pocket(no: 9) in the query (biounit: 4uhl.bio8) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4ZOM 4Q3 0.04533 0.40654 8
Pocket No.: 10; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4uhl.bio8) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 4uhl.bio2) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found: 3
This union binding pocket(no: 12) in the query (biounit: 4uhl.bio2) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3P9T TCL 0.03188 0.40486 4.56621
2 3BRN SRO 0.02886 0.41661 8.9172
3 5L9V OGA 0.03936 0.40011 9.12698
Pocket No.: 13; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 4uhl.bio6) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 4uhl.bio6) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found: 2
This union binding pocket(no: 15) in the query (biounit: 4uhl.bio4) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5L6G XYP 0.03039 0.42185 5.38117
2 1NKI PPF 0.04254 0.40574 7.40741
Pocket No.: 16; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 4uhl.bio4) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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