Receptor
PDB id Resolution Class Description Source Keywords
5A1R 2.45 Å EC: 1.14.14.- CRYSTAL STRUCTURE OF CYTOCHROME P450 3A4 BOUND TO PROGESTERO HOMO SAPIENS OXIDOREDUCTASE CYP3A4 MONOOXYGENASE CITRATE
Ref.: ANION-DEPENDENT STIMULATION OF CYP3A4 MONOOXYGENASE BIOCHEMISTRY V. 54 4083 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:1500;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
STR A:600;
 Valid;
 none;
 submit data
314.462 C21 H30 O2 CC(=O...
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: STR; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 STR 1 1
2 1CA 0.732394 0.775
3 FFA 0.619718 0.833333
4 TES 0.619718 0.833333
5 3G6 0.618421 0.861111
6 TH2 0.554217 0.775
7 K2B 0.542169 0.852941
8 DL4 0.54023 0.794872
9 ASD 0.520548 1
10 PLO 0.433735 0.857143
11 CI2 0.419753 0.870968
12 C0R 0.411111 0.738095
Similar Ligands (3D)
Ligand no: 1; Ligand: STR; Similar ligands found: 103
No: Ligand Similarity coefficient
1 DHT 0.9621
2 PDN 0.9596
3 HCY 0.9594
4 AOM 0.9540
5 5SD 0.9519
6 AND 0.9513
7 AOX 0.9499
8 AS4 0.9488
9 ANB 0.9467
10 TUA 0.9445
11 ZK5 0.9409
12 AOI 0.9399
13 BDT 0.9382
14 6VW 0.9353
15 ANO 0.9331
16 TUV 0.9321
17 DEX 0.9283
18 R18 0.9248
19 ESR 0.9225
20 NQ8 0.9195
21 AON 0.9178
22 17M 0.9168
23 EST 0.9155
24 NDR 0.9144
25 30Q 0.9057
26 CUE 0.9047
27 EQU 0.9045
28 AO 0.9032
29 801 0.8989
30 120 0.8988
31 CR4 0.8983
32 MBT 0.8980
33 BMZ 0.8962
34 J3Z 0.8941
35 SAU 0.8928
36 124 0.8923
37 ESZ 0.8905
38 NOG 0.8868
39 17H 0.8867
40 FIT 0.8866
41 GEN 0.8859
42 802 0.8841
43 ESL 0.8838
44 1N7 0.8830
45 END 0.8825
46 1DR 0.8812
47 EES 0.8794
48 ECS 0.8782
49 789 0.8780
50 18E 0.8776
51 272 0.8771
52 BBP 0.8764
53 397 0.8751
54 797 0.8749
55 A05 0.8745
56 SDN 0.8741
57 BER 0.8741
58 AQN 0.8736
59 609 0.8707
60 122 0.8704
61 A63 0.8683
62 BRZ 0.8681
63 3WF 0.8681
64 6ZE 0.8668
65 1UR 0.8666
66 5OR 0.8663
67 517 0.8658
68 97K 0.8654
69 27F 0.8653
70 79X 0.8644
71 TUS 0.8640
72 Q0K 0.8638
73 KMP 0.8636
74 907 0.8631
75 1UT 0.8631
76 08C 0.8630
77 334 0.8628
78 20D 0.8627
79 1V0 0.8625
80 A64 0.8625
81 SLX 0.8625
82 1UZ 0.8621
83 ADL 0.8615
84 BRY 0.8613
85 47X 0.8607
86 ESM 0.8607
87 29F 0.8601
88 IXM 0.8598
89 WG8 0.8591
90 DX7 0.8576
91 SNL 0.8569
92 6BK 0.8561
93 7EL 0.8561
94 CA4 0.8560
95 123 0.8552
96 2V4 0.8545
97 7G0 0.8539
98 RHN 0.8539
99 6WL 0.8538
100 1V1 0.8527
101 SZ5 0.8526
102 OAL 0.8518
103 7G2 0.8516
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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