Receptor
PDB id Resolution Class Description Source Keywords
6MA6 2.18 Å EC: 1.14.14.- HUMAN CYP3A4 BOUND TO AN INHIBITOR METYRAPONE HOMO SAPIENS OXIDOREDUCTASE OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPCYP3A4
Ref.: INTERACTION OF HUMAN DRUG-METABOLIZING CYP3A4 WITH INHIBITORY MOLECULES. BIOCHEMISTRY V. 58 930 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MYT A:603;
 Valid;
 none;
 Kd = 2.4 uM
226.274 C14 H14 N2 O CC(C)...
GOL A:602;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
EDO A:604;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
HEM A:601;
 Part of Protein;
 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
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: MYT; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MYT 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: MYT; Similar ligands found: 62
No: Ligand Similarity coefficient
1 SFY 0.9310
2 YTZ 0.9236
3 HS7 0.9131
4 L12 0.9071
5 5TO 0.9066
6 B00 0.9015
7 GG8 0.9002
8 C8Z 0.8994
9 JF5 0.8978
10 VJP 0.8951
11 1OH 0.8928
12 SYJ 0.8899
13 BZM 0.8887
14 M5B 0.8886
15 2OH 0.8879
16 HS6 0.8873
17 2E5 0.8860
18 0UT 0.8857
19 INF 0.8832
20 1U7 0.8826
21 PHQ DAL 0.8803
22 DI9 0.8799
23 TPM 0.8794
24 27N 0.8772
25 DY8 0.8734
26 87L 0.8729
27 C9B 0.8723
28 M2C 0.8721
29 IZN 0.8720
30 AVO 0.8718
31 NBB 0.8718
32 536 0.8716
33 H3W 0.8715
34 TRP 0.8698
35 4Z0 0.8697
36 PTB 0.8695
37 VJJ 0.8677
38 2P3 0.8671
39 9UL 0.8670
40 H7S 0.8668
41 5O5 0.8667
42 11X 0.8665
43 CW6 0.8665
44 KDO 0.8664
45 BZQ 0.8659
46 HPK 0.8644
47 6WS 0.8643
48 YIH 0.8638
49 0OM 0.8625
50 08D 0.8625
51 EYM 0.8618
52 7ZC 0.8617
53 EYA 0.8612
54 2L1 0.8593
55 5F1 0.8584
56 J4K 0.8581
57 6J5 0.8578
58 6C4 0.8556
59 531 0.8551
60 3AK 0.8549
61 0QR 0.8546
62 ADN 0.8526
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
APoc FAQ
Feedback