Receptor
PDB id Resolution Class Description Source Keywords
6UXQ 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BAK CORE DOMAIN BH3-GROOVE-DIMER IN COM POPC AND C8E4 HOMO SAPIENS PORE-FORMING PROTEIN APOPTOSIS
Ref.: BAK CORE DIMERS BIND LIPIDS AND CAN BE BRIDGED BY T NAT.STRUCT.MOL.BIOL. V. 27 1024 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C8E A:503;
D:201;
B:205;
B:201;
C:200;
B:203;
A:505;
A:504;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
306.438 C16 H34 O5 CCCCC...
LBN B:202;
 Valid;
 Atoms found LESS than expected: % Diff = 0.327;
 submit data
760.076 C42 H82 N O8 P CCCCC...
EDO B:207;
B:206;
A:506;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
SO4 D:202;
B:204;
A:502;
A:501;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6UXQ 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BAK CORE DOMAIN BH3-GROOVE-DIMER IN COM POPC AND C8E4 HOMO SAPIENS PORE-FORMING PROTEIN APOPTOSIS
Ref.: BAK CORE DIMERS BIND LIPIDS AND CAN BE BRIDGED BY T NAT.STRUCT.MOL.BIOL. V. 27 1024 2020
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6UXQ - LBN C42 H82 N O8 P CCCCCCCCCC....
2 6UXN - 8SP C22 H42 N O10 P CCCCCCCC(=....
3 6UXP - PG8 C22 H42 O10 P CCCCCCCC(=....
4 6UXM - PEE C41 H83 N O8 P CCCCCCCCCC....
5 6UXR - K6G C24 H51 N O7 P CCCCCCCCCC....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6UXQ - LBN C42 H82 N O8 P CCCCCCCCCC....
2 6UXN - 8SP C22 H42 N O10 P CCCCCCCC(=....
3 6UXP - PG8 C22 H42 O10 P CCCCCCCC(=....
4 6UXM - PEE C41 H83 N O8 P CCCCCCCCCC....
5 6UXR - K6G C24 H51 N O7 P CCCCCCCCCC....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6UXQ - LBN C42 H82 N O8 P CCCCCCCCCC....
2 6UXN - 8SP C22 H42 N O10 P CCCCCCCC(=....
3 6UXP - PG8 C22 H42 O10 P CCCCCCCC(=....
4 6UXM - PEE C41 H83 N O8 P CCCCCCCCCC....
5 6UXR - K6G C24 H51 N O7 P CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LBN; Similar ligands found: 93
No: Ligand ECFP6 Tc MDL keys Tc
1 LBN 1 1
2 POV 1 1
3 L9R 1 1
4 PCF 0.873239 0.98
5 PC1 0.873239 0.98
6 MC3 0.873239 0.98
7 DLP 0.860759 1
8 PCW 0.7625 0.925926
9 P3A 0.694118 0.696429
10 PSC 0.681818 0.925926
11 D21 0.666667 0.690909
12 PIE 0.655172 0.661017
13 HGX 0.65 0.907407
14 6PL 0.65 0.907407
15 HGP 0.65 0.907407
16 PC7 0.65 0.907407
17 PX4 0.65 0.907407
18 PLD 0.65 0.907407
19 LIO 0.65 0.907407
20 LOP 0.642857 0.728814
21 6OU 0.642857 0.728814
22 L9Q 0.642857 0.728814
23 RXY 0.635294 0.728814
24 CDL 0.632911 0.730769
25 ZPE 0.609195 0.728814
26 PG8 0.604938 0.678571
27 XP5 0.604938 0.907407
28 PGW 0.597701 0.666667
29 D3D 0.597701 0.666667
30 PGV 0.590909 0.666667
31 DR9 0.590909 0.666667
32 GP7 0.586957 0.728814
33 PX8 0.584416 0.716981
34 PX2 0.584416 0.716981
35 P6L 0.58427 0.666667
36 OZ2 0.577778 0.666667
37 P50 0.577778 0.724138
38 42H 0.574713 0.892857
39 PCK 0.571429 0.859649
40 AGA 0.571429 0.678571
41 PA8 0.571429 0.716981
42 B7N 0.571429 0.622951
43 HXG 0.560976 0.907407
44 6PH 0.551282 0.672727
45 LPP 0.551282 0.672727
46 7PH 0.551282 0.672727
47 F57 0.551282 0.672727
48 3PH 0.551282 0.672727
49 7P9 0.544304 0.672727
50 PTY 0.535714 0.711864
51 3PE 0.535714 0.711864
52 PEH 0.535714 0.711864
53 8PE 0.535714 0.711864
54 PEF 0.535714 0.711864
55 PEV 0.535714 0.711864
56 PEK 0.531915 0.728814
57 EPH 0.53 0.728814
58 9PE 0.529412 0.711864
59 PEE 0.511628 0.728814
60 PD7 0.506329 0.672727
61 CD4 0.505882 0.672727
62 3PC 0.505747 0.96
63 PFS 0.494253 0.98
64 LHG 0.494253 0.649123
65 PGT 0.494253 0.649123
66 M7U 0.494253 0.672727
67 8ND 0.493827 0.618182
68 PIZ 0.489362 0.606557
69 P5S 0.483146 0.694915
70 IP9 0.478723 0.606557
71 PC5 0.476744 0.87037
72 PII 0.472527 0.606557
73 8SP 0.47191 0.694915
74 LPC 0.471264 0.875
75 LP3 0.471264 0.875
76 K6G 0.471264 0.875
77 LAP 0.471264 0.875
78 T7X 0.470588 0.622951
79 NKP 0.470588 0.660714
80 OPC 0.469388 0.909091
81 44E 0.4625 0.672727
82 CN3 0.462366 0.672727
83 CN6 0.44086 0.672727
84 P42 0.44086 0.854545
85 PGK 0.438776 0.616667
86 3XU 0.425743 0.761905
87 DGG 0.425743 0.616667
88 S12 0.416667 0.694915
89 44G 0.41573 0.649123
90 DPV 0.415584 0.86
91 PGM 0.413793 0.660714
92 FO4 0.411765 0.761905
93 PSF 0.406593 0.694915
Similar Ligands (3D)
Ligand no: 1; Ligand: LBN; 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 : 6UXQ; Ligand: LBN; 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: 6uxq.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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