Receptor
PDB id Resolution Class Description Source Keywords
4k9w 2.4 Å EC: 1.14.14.- COMPLEX OF HUMAN CYP3A4 WITH A DESOXYRITONAVIR ANALOG HOMO SAPIENS CYTOCHROME P450 3A4 ALPHA-BETA PROTEIN CYTOCHROME P450 FOLMONOOXYGENASE CYTOCHROME P450 REDUCTASE ENDOPLASMIC RETICOXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: DISSECTING CYTOCHROME P450 3A4-LIGAND INTERACTIONS RITONAVIR ANALOGUES. BIOCHEMISTRY V. 52 4474 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM C:601;
A:601;
B:601;
D:601;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
7AW D:602;
C:602;
B:602;
A:602;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 ic50 = 2.8 uM
656.902 C33 H48 N6 O4 S2 CCC[C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6DAA 2.15 Å EC: 1.14.14.- HUMAN CYP3A4 BOUND TO AN INHIBITOR HOMO SAPIENS OXIDOREDUCTASE OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMP
Ref.: STRUCTURE-ACTIVITY RELATIONSHIPS OF RATIONALLY DESI RITONAVIR ANALOGUES: IMPACT OF SIDE-GROUP STEREOCHE HEADGROUP SPACING, AND BACKBONE COMPOSITION ON THE INTERACTION WITH CYP3A4. BIOCHEMISTRY V. 58 2077 2019
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6MA8 Kd = 2650 uM PMF C7 H7 F O2 S c1ccc(cc1)....
2 4D6Z - PK9 C17 H27 N3 O3 CC(C)(C)OC....
3 5VCE - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
4 3UA1 Kd = 0.37 uM 08Y C32 H40 Br N5 O5 CC(C)C[C@H....
5 6DAB Kd = 0.042 uM G0V C30 H37 N3 O3 S CC(C)(C)OC....
6 6UNG ic50 = 0.055 uM QEP C33 H38 N4 O3 S CC(C)(C)OC....
7 6MA6 Kd = 2.4 uM MYT C14 H14 N2 O CC(C)(c1cc....
8 6OOB - MWS C21 H24 O6 C/C(=C/COc....
9 6DAJ Kd = 0.055 uM FZV C30 H37 N3 O3 S CC(C)(C)OC....
10 4K9T ic50 = 15 uM 1RD C23 H36 N6 O4 S2 CC(C)c1nc(....
11 4K9W ic50 = 2.8 uM 7AW C33 H48 N6 O4 S2 CCC[C@@H](....
12 6DA5 Kd = 0.07 uM G1J C29 H35 N3 O3 S CC(C)(C)OC....
13 6OO9 - MWV C29 H38 F N3 O3 CC(C)[C@H]....
14 5A1R - STR C21 H30 O2 CC(=O)[C@H....
15 6MA7 Kd = 17 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
16 5A1P - CIT C6 H8 O7 C(C(=O)O)C....
17 6DA3 Kd = 0.063 uM G0D C29 H35 N3 O3 S CC(C)(C)OC....
18 3NXU - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
19 4D75 Kd = 105 uM PK9 C17 H27 N3 O3 CC(C)(C)OC....
20 6DAA Kd = 0.042 uM G0M C29 H35 N3 O3 S CC(C)(C)OC....
21 5VCG - 08Y C32 H40 Br N5 O5 CC(C)C[C@H....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 6MA8 Kd = 2650 uM PMF C7 H7 F O2 S c1ccc(cc1)....
2 4D6Z - PK9 C17 H27 N3 O3 CC(C)(C)OC....
3 5VCE - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
4 3UA1 Kd = 0.37 uM 08Y C32 H40 Br N5 O5 CC(C)C[C@H....
5 6DAB Kd = 0.042 uM G0V C30 H37 N3 O3 S CC(C)(C)OC....
6 6UNG ic50 = 0.055 uM QEP C33 H38 N4 O3 S CC(C)(C)OC....
7 6MA6 Kd = 2.4 uM MYT C14 H14 N2 O CC(C)(c1cc....
8 6OOB - MWS C21 H24 O6 C/C(=C/COc....
9 6DAJ Kd = 0.055 uM FZV C30 H37 N3 O3 S CC(C)(C)OC....
10 4K9T ic50 = 15 uM 1RD C23 H36 N6 O4 S2 CC(C)c1nc(....
11 4K9W ic50 = 2.8 uM 7AW C33 H48 N6 O4 S2 CCC[C@@H](....
12 6DA5 Kd = 0.07 uM G1J C29 H35 N3 O3 S CC(C)(C)OC....
13 6OO9 - MWV C29 H38 F N3 O3 CC(C)[C@H]....
14 5A1R - STR C21 H30 O2 CC(=O)[C@H....
15 6MA7 Kd = 17 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
16 5A1P - CIT C6 H8 O7 C(C(=O)O)C....
17 6DA3 Kd = 0.063 uM G0D C29 H35 N3 O3 S CC(C)(C)OC....
18 3NXU - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
19 4D75 Kd = 105 uM PK9 C17 H27 N3 O3 CC(C)(C)OC....
20 6DAA Kd = 0.042 uM G0M C29 H35 N3 O3 S CC(C)(C)OC....
21 5VCG - 08Y C32 H40 Br N5 O5 CC(C)C[C@H....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6MA8 Kd = 2650 uM PMF C7 H7 F O2 S c1ccc(cc1)....
2 4D6Z - PK9 C17 H27 N3 O3 CC(C)(C)OC....
3 5VCE - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
4 3UA1 Kd = 0.37 uM 08Y C32 H40 Br N5 O5 CC(C)C[C@H....
5 6DAB Kd = 0.042 uM G0V C30 H37 N3 O3 S CC(C)(C)OC....
6 6UNG ic50 = 0.055 uM QEP C33 H38 N4 O3 S CC(C)(C)OC....
7 6MA6 Kd = 2.4 uM MYT C14 H14 N2 O CC(C)(c1cc....
8 6OOB - MWS C21 H24 O6 C/C(=C/COc....
9 6DAJ Kd = 0.055 uM FZV C30 H37 N3 O3 S CC(C)(C)OC....
10 4K9T ic50 = 15 uM 1RD C23 H36 N6 O4 S2 CC(C)c1nc(....
11 4K9W ic50 = 2.8 uM 7AW C33 H48 N6 O4 S2 CCC[C@@H](....
12 6DA5 Kd = 0.07 uM G1J C29 H35 N3 O3 S CC(C)(C)OC....
13 6OO9 - MWV C29 H38 F N3 O3 CC(C)[C@H]....
14 5A1R - STR C21 H30 O2 CC(=O)[C@H....
15 6MA7 Kd = 17 uM TPF C13 H12 F2 N6 O c1cc(c(cc1....
16 5A1P - CIT C6 H8 O7 C(C(=O)O)C....
17 6DA3 Kd = 0.063 uM G0D C29 H35 N3 O3 S CC(C)(C)OC....
18 3NXU - RIT C37 H48 N6 O5 S2 CC(C)c1nc(....
19 4D75 Kd = 105 uM PK9 C17 H27 N3 O3 CC(C)(C)OC....
20 6DAA Kd = 0.042 uM G0M C29 H35 N3 O3 S CC(C)(C)OC....
21 5VCG - 08Y C32 H40 Br N5 O5 CC(C)C[C@H....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 7AW; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 7AW 1 1
2 RIT 0.691667 0.847222
3 1RD 0.547009 0.926471
4 3EN 0.412698 0.69863
Similar Ligands (3D)
Ligand no: 1; Ligand: 7AW; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6DAA; Ligand: G0M; 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: 6daa.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
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