-->
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 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)....
70% Homology Family (2)
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)....
50% Homology Family (36)
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)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: VFV; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 VFV 1 1
2 LFV 0.495798 0.83871
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found with APoc: 39
This union binding pocket(no: 1) in the query (biounit: 4uhl.bio5) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 4OJP MAL 1.34529
2 3ZPG 5GP 1.57068
3 1M2Z BOG 2.33463
4 6FMC DUE 2.53165
5 4RLQ 3SK 2.69058
6 1TV5 N8E 2.93454
7 6BR8 6OU 3.1746
8 4RYV ZEA 3.22581
9 5WBF LAC 3.33333
10 3VRV YSD 3.69004
11 1MID LAP 4.3956
12 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 5.43933
13 5LX9 OLB 5.53746
14 4DE3 DN8 6.46388
15 5E7V M7E 6.66667
16 1FX8 BOG 6.76157
17 1DTL BEP 6.8323
18 2CB8 MYA 6.89655
19 1T0S BML 6.97674
20 5V4R MGT 7.40741
21 1HBK MYR 7.86517
22 1HBK COA 7.86517
23 5HDA SER MET PRO GLU LEU SER PRO VAL LEU 8.87097
24 2BCG GER 9.2233
25 5ZQ4 AMP 10.0796
26 1I0B PEL 11.4458
27 2WH8 II2 11.6223
28 2WOR 2AN 14
29 2D5X L35 16.4384
30 6CS9 PIO 19.5122
31 3R9C ECL 20.0957
32 4OGQ 7PH 21.6216
33 4JX1 CAH 22.1687
34 1ZOA 140 28.6996
35 2FDW D3G 39.4619
36 1LNX URI 39.5062
37 3MDV CL6 39.6861
38 2VE3 REA 41.4414
39 3T3Z 9PL 42.8251
Pocket No.: 2; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found with APoc: 65
This union binding pocket(no: 2) in the query (biounit: 4uhl.bio5) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2D3N GLC GLC GLC GLC 1.12108
2 1SZ0 M6P 1.62037
3 5AZC PGT 2
4 5FWA J7C 2.01794
5 1EHI ADP 2.12202
6 1E3Z ACI GLD GLC ACI GLD GLC ACI GLD GLC GLC 2.24215
7 5XVS UDP 2.37467
8 5HES 032 2.60586
9 4NJH 2K8 2.6087
10 4NJH SAM 2.6087
11 3MTX PGT 2.64901
12 5VZ0 ADP 2.69058
13 4XV1 904 2.73973
14 5UR6 8KM 2.76243
15 3W0O HY0 2.86533
16 3W0O ADP 2.86533
17 2F3R G5P 2.89855
18 5JKG 6LF 3.21543
19 2PD4 DCN 3.27273
20 4N14 WR7 3.50318
21 2FB3 GTP 3.52941
22 6GNO XDI 3.7037
23 1OGX EQU 3.81679
24 4YGF AZM 3.84615
25 4UWJ MYA 3.9312
26 4UWJ 7L5 3.9312
27 2FXD DR7 4.0404
28 5IH9 6BF 4.1791
29 2YGO PCF 4.25532
30 2WQP WQP 4.29799
31 5ANU 58T 4.43038
32 5YBN AKG 4.4586
33 1LVG 5GP 4.54545
34 5UR1 YY9 4.82315
35 3KO0 TFP 4.9505
36 4MNS 2AX 5.03145
37 2YGN PCF 5.12821
38 2ZMF CMP 5.29101
39 4LA7 A1O 5.69948
40 5FI4 5XV 6.05381
41 5DXT 5H5 6.05381
42 3KDU NKS 6.13718
43 1QY1 PRZ 6.32184
44 3SCH TB6 6.56566
45 4GQP B40 6.82731
46 2NNQ T4B 6.87023
47 6B2M COA 6.99301
48 3KFC 61X 7.11462
49 2FTB OLA 7.2
50 4IAE 1DX 7.40741
51 5H5A 6OU 7.91667
52 2HKA C3S 8.46154
53 5L9V OGA 9.12698
54 5L9B AKG 9.12698
55 1ERB ETR 9.28962
56 4IPH 1FJ 9.7561
57 3IPQ 965 9.89399
58 3FAL LO2 10.5263
59 1GT4 UNA 13.2075
60 5OO5 UUA 13.7097
61 3TM0 B31 17.1103
62 3TM0 ANP 17.1103
63 2BKK ADP 20.7101
64 4C2V YJA 31.8182
65 3B99 U51 39.9103
Pocket No.: 3; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found with APoc: 20
This union binding pocket(no: 3) in the query (biounit: 4uhl.bio7) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2HGS ADP 1.56951
2 5FUB SAH 2.07715
3 1IUP ALQ 2.48227
4 4Z87 GDP 2.69058
5 5YIC 8VO 3.04878
6 5V3D FCN 3.44828
7 5N87 N66 3.83387
8 3G6K POP 3.8961
9 3G6K FAD 3.8961
10 4P7X YCP 4.10959
11 4P7X AKG 4.10959
12 1YKD CMP 4.27136
13 2Q7D ANP 4.62428
14 3PG7 PTY 4.6875
15 2YG2 FLC 5.81395
16 1YMT DR9 6.09756
17 6AMI TRP 8.08081
18 3BRN SRO 8.9172
19 4PSB GA3 9.03226
20 5EYK 5U5 22.0339
Pocket No.: 4; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found with APoc: 19
This union binding pocket(no: 4) in the query (biounit: 4uhl.bio7) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 4MRP GSH 2.46637
2 5XJ7 87O 2.98507
3 3KP6 SAL 5.29801
4 4YSX E23 5.8296
5 5LGA 6VH 6.66667
6 4TV1 36M 6.77291
7 1DB1 VDX 6.94981
8 5WL1 D3D 7.07071
9 5WL1 CUY 7.07071
10 5NTP 98E 7.56302
11 4WT2 3UD 7.61905
12 5J6D 6H5 9.77199
13 1NF8 BOG 10.1449
14 2JKG PRO PRO PRO PRO PRO PRO PRO PRO 10.6145
15 5W7B MYR 12.0567
16 4J6C STR 20
17 5E58 CPZ 22.87
18 3LXI CAM 31.1164
19 4RQL SNE 38.8655
Pocket No.: 5; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found with APoc: 9
This union binding pocket(no: 5) in the query (biounit: 4uhl.bio3) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 5U97 PIT 2.24215
2 6F9G PUT 3.11526
3 1SWG BTN 7.03125
4 4B1L FRU 7.87879
5 6I6R H62 8.52018
6 2XFH CL6 18.7348
7 6M7X JD7 18.8341
8 3P3Z P3Z 19.7115
9 6GK6 MYR 20.6813
Pocket No.: 6; Query (leader) PDB : 4UHL; 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: 4uhl.bio3) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found with APoc: 5
This union binding pocket(no: 7) in the query (biounit: 4uhl.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 3TKY N7I 1.90217
2 4V3I ASP LEU THR ARG PRO 2.72374
3 3O5X JZG 3.98551
4 4OKD GLC GLC GLC 4.26009
5 1UA4 AMP 5.15695
Pocket No.: 8; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found with APoc: 1
This union binding pocket(no: 8) in the query (biounit: 4uhl.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 4EKV BTN 5.66038
Pocket No.: 9; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found with APoc: 2
This union binding pocket(no: 9) in the query (biounit: 4uhl.bio8) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5Z20 OXM 3.76812
2 4F4S EFO 5.26316
Pocket No.: 10; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found with APoc: 4
This union binding pocket(no: 10) in the query (biounit: 4uhl.bio8) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5IXG OTP 2.95858
2 2CIG 1DG 6.28931
3 4CRL C1I 9.82456
4 4TWP AXI 11.4391
Pocket No.: 11; Query (leader) PDB : 4UHL; 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: 11) in the query (biounit: 4uhl.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found with APoc: 1
This union binding pocket(no: 12) in the query (biounit: 4uhl.bio2) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 3P9T TCL 4.56621
Pocket No.: 13; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found with APoc: 3
This union binding pocket(no: 13) in the query (biounit: 4uhl.bio6) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3QDW A2G 4.8951
2 3QDV A2G 4.8951
3 2OFD NGA 4.92958
Pocket No.: 14; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found with APoc: 5
This union binding pocket(no: 14) in the query (biounit: 4uhl.bio6) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4BVA T3 1.19403
2 3E8N ATP 2.93255
3 3E8N VRA 2.93255
4 3H5N ATP 4.24929
5 5VC5 96M 5.53633
Pocket No.: 15; Query (leader) PDB : 4UHL; Ligand: VFV; Similar sites found with APoc: 3
This union binding pocket(no: 15) in the query (biounit: 4uhl.bio4) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 5L6G XYP 5.38117
2 3ZUY TCH 5.57276
3 1NKI PPF 7.40741
Pocket No.: 16; Query (leader) PDB : 4UHL; 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: 16) in the query (biounit: 4uhl.bio4) has 37 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback