-->
Receptor
PDB id Resolution Class Description Source Keywords
6CR2 2.38 Å EC: 1.14.13.70 CRYSTAL STRUCTURE OF STEROL 14-ALPHA DEMETHYLASE (CYP51B) FR ASPERGILLUS FUMIGATUS IN COMPLEX WITH THE VNI DERIVATIVE N-D ICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YL)ETHYL)-4-(5-(2-FLUORO-4TR IFLUOROETHOXY)PHENYL)-1,3,4-OXADIAZOL-2-YL)BENZAMIDE ASPERGILLUS FUMIGATUS STEROL 14-ALPHA DEMETHYLASE (CYP51) CYTOCHROME P450 FOLD OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: STEROL 14 ALPHA-DEMETHYLASE STRUCTURE-BASED DESIGN R)- N-(1-(2,4-DICHLOROPHENYL)-2-(1 H-IMIDAZOL-1-YL)ETHYL)-4-(5-PHENYL-1,3,4-OXADIAZOL-BENZAMIDE)) DERIVATIVES TO TARGET FUNGAL INFECTIONS SYNTHESIS, BIOLOGICAL EVALUATION, AND CRYSTALLOGRAP ANALYSIS.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LFV A:602;
B:602;
Valid;
Valid;
none;
none;
Kd = 20 nM
620.382 C28 H19 Cl2 F4 N5 O3 c1cc(...
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
6CR2 2.38 Å EC: 1.14.13.70 CRYSTAL STRUCTURE OF STEROL 14-ALPHA DEMETHYLASE (CYP51B) FR ASPERGILLUS FUMIGATUS IN COMPLEX WITH THE VNI DERIVATIVE N-D ICHLOROPHENYL)-2-(1H-IMIDAZOL-1-YL)ETHYL)-4-(5-(2-FLUORO-4TR IFLUOROETHOXY)PHENYL)-1,3,4-OXADIAZOL-2-YL)BENZAMIDE ASPERGILLUS FUMIGATUS STEROL 14-ALPHA DEMETHYLASE (CYP51) CYTOCHROME P450 FOLD OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: STEROL 14 ALPHA-DEMETHYLASE STRUCTURE-BASED DESIGN R)- N-(1-(2,4-DICHLOROPHENYL)-2-(1 H-IMIDAZOL-1-YL)ETHYL)-4-(5-PHENYL-1,3,4-OXADIAZOL-BENZAMIDE)) DERIVATIVES TO TARGET FUNGAL INFECTIONS SYNTHESIS, BIOLOGICAL EVALUATION, AND CRYSTALLOGRAP ANALYSIS.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 6CR2 Kd = 20 nM LFV C28 H19 Cl2 F4 N5 O3 c1cc(ccc1c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6CR2 Kd = 20 nM LFV C28 H19 Cl2 F4 N5 O3 c1cc(ccc1c....
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: LFV; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 LFV 1 1
2 VFV 0.495798 0.83871
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6CR2; Ligand: LFV; Similar sites found with APoc: 34
This union binding pocket(no: 1) in the query (biounit: 6cr2.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1TUK PGM None
2 5TCI MLI 1.81159
3 1R6N 434 2.36967
4 5AHO TLA 2.38095
5 3KP6 SAL 2.64901
6 4OQR 2UO 3.06346
7 5HCN DAO 3.44828
8 5XWV 8H6 3.56394
9 3P3Z P3Z 3.84615
10 2H12 OAA 4.12844
11 4MNS 2AX 5.03145
12 3A8H TAY 8.49057
13 5Y02 HBX 9.34579
14 3LXI CAM 11.639
15 5XJN 88L 14.5055
16 5E58 CPZ 16.5618
17 4J6C STR 16.8293
18 2XFH CL6 18.0049
19 2FDW D3G 18.2773
20 4B7S QLE 19.0367
21 3T3Z 9PL 19.5378
22 4XRZ SI6 19.9161
23 2NNJ 225 21.2185
24 3R9C ECL 21.2919
25 1Z8O DEB 22.5248
26 4JX1 CAM 23.3735
27 4JX1 CAH 23.3735
28 4RQL SNE 23.8994
29 1ZOA 140 24.3129
30 6GK6 MYR 24.3309
31 5L92 C0R 26.5854
32 5L92 MLA 26.5854
33 3MDV CL6 40.3509
34 2VE3 REA 42.3423
Pocket No.: 2; Query (leader) PDB : 6CR2; Ligand: LFV; Similar sites found with APoc: 37
This union binding pocket(no: 2) in the query (biounit: 6cr2.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 4LOC OXM 1.04822
3 5OSW DIU 1.46751
4 5JCM NAD 1.88679
5 5JCM ISD 1.88679
6 5JCM FAD 1.88679
7 5OLK DTP 2.09302
8 4OJP MAL 2.30608
9 6GSG RCO 2.87206
10 4OB6 S2T 3.14465
11 3F81 STT 3.27869
12 5KAX RHQ 3.61446
13 4J6W CDP 3.65854
14 4UZI IMD 4.26009
15 5T85 44G 4.40252
16 1RV1 IMZ 4.70588
17 2YLD CMO 4.72441
18 4WGF HX2 4.87805
19 1TV5 N8E 4.96614
20 1ZPD CIT 5.03145
21 6CGZ HL6 5.31915
22 3ZQE DXC 5.57377
23 5KOD IAC 5.66038
24 2Q7T TMP 5.98007
25 4DOL PLM 6.45161
26 4ARE FLC 6.91824
27 3MYZ TFX 8
28 5FH7 5XL 8.06452
29 4MGA 27L 8.23529
30 6H8S FSZ 9.30233
31 5YXC CIT 9.72222
32 4OGQ 7PH 12.9032
33 6GMN F4E 13.4615
34 2O66 FLC 14.8148
35 3NJQ NJQ 15.0259
36 5C1M OLC 15.2
37 3A51 VDY 27.0073
APoc FAQ
Feedback