Receptor
PDB id Resolution Class Description Source Keywords
6UXP 2.49 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BAK CORE DOMAIN BH3-GROOVE-DIMER IN COM PHOSPHATIDYLGLYCEROL 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
PG8 C:201;
E:200;
H:200;
F:200;
B:200;
G:200;
D:201;
C:202;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
Atoms found LESS than expected: % Diff = 0.667;
Atoms found LESS than expected: % Diff = 0.667;
Atoms found LESS than expected: % Diff = 0.697;
Atoms found LESS than expected: % Diff = 0.667;
Atoms found LESS than expected: % Diff = 0.697;
none;
Atoms found LESS than expected: % Diff = 0.697;
 submit data
497.537 C22 H42 O10 P CCCCC...
GOL C:204;
C:203;
D:203;
D:202;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
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: PG8; Similar ligands found: 115
No: Ligand ECFP6 Tc MDL keys Tc
1 PG8 1 1
2 AGA 0.935484 1
3 CDL 0.857143 0.909091
4 P3A 0.808219 0.977778
5 PGT 0.710145 0.955556
6 LHG 0.710145 0.955556
7 PA8 0.703125 0.888889
8 PX2 0.692308 0.888889
9 PX8 0.692308 0.888889
10 PGM 0.681818 0.977273
11 PCF 0.680556 0.690909
12 MC3 0.680556 0.690909
13 PC1 0.680556 0.690909
14 6PH 0.651515 0.869565
15 F57 0.651515 0.869565
16 7PH 0.651515 0.869565
17 3PH 0.651515 0.869565
18 LPP 0.651515 0.869565
19 7P9 0.641791 0.869565
20 CD4 0.633803 0.911111
21 44G 0.628571 0.955556
22 PGW 0.628205 0.934783
23 D3D 0.628205 0.934783
24 PD7 0.621212 0.869565
25 PGV 0.620253 0.934783
26 DR9 0.620253 0.934783
27 P6L 0.6125 0.934783
28 PGK 0.6125 0.895833
29 TGL 0.606557 0.659091
30 OZ2 0.604938 0.934783
31 POV 0.604938 0.678571
32 L9R 0.604938 0.678571
33 LBN 0.604938 0.678571
34 PTY 0.60274 0.792453
35 8PE 0.60274 0.792453
36 3PE 0.60274 0.792453
37 PEV 0.60274 0.792453
38 PEH 0.60274 0.792453
39 PEF 0.60274 0.792453
40 9PE 0.594595 0.792453
41 DGG 0.590361 0.895833
42 PC7 0.578947 0.701754
43 PLD 0.578947 0.701754
44 PX4 0.578947 0.701754
45 HGP 0.578947 0.701754
46 HGX 0.578947 0.701754
47 6PL 0.578947 0.701754
48 LIO 0.578947 0.701754
49 D21 0.573333 0.851064
50 PEE 0.573333 0.811321
51 M7U 0.573333 0.869565
52 PIE 0.571429 0.803922
53 CN3 0.56962 0.911111
54 DGA 0.569231 0.704545
55 FAW 0.569231 0.704545
56 DDR 0.569231 0.704545
57 1EM 0.569231 0.704545
58 L2C 0.569231 0.704545
59 44E 0.567164 0.869565
60 8SP 0.565789 0.807692
61 P5S 0.558442 0.807692
62 XP5 0.552632 0.701754
63 PII 0.544304 0.803922
64 CN6 0.544304 0.911111
65 L9Q 0.536585 0.777778
66 6OU 0.536585 0.777778
67 LOP 0.536585 0.777778
68 DLP 0.534091 0.678571
69 PIF 0.530864 0.788462
70 RXY 0.53012 0.777778
71 PCW 0.517647 0.689655
72 1QW 0.515625 0.727273
73 GYM 0.515625 0.727273
74 EKG 0.515625 0.727273
75 LBR 0.513889 0.652174
76 IP9 0.511905 0.769231
77 52N 0.511905 0.788462
78 PIO 0.511905 0.788462
79 HXG 0.506494 0.701754
80 ZPE 0.505882 0.777778
81 PIZ 0.505882 0.769231
82 PCK 0.505747 0.666667
83 GP7 0.505618 0.777778
84 P50 0.494253 0.773585
85 B7N 0.488636 0.788462
86 PSF 0.487179 0.807692
87 PEK 0.483146 0.777778
88 PSC 0.478261 0.689655
89 G2A 0.47619 0.666667
90 2JT 0.47619 0.666667
91 NKO 0.464789 0.869565
92 NKN 0.464789 0.869565
93 OLB 0.452055 0.711111
94 OLC 0.452055 0.711111
95 BQ9 0.451219 0.688889
96 SQD 0.449438 0.615385
97 LPX 0.448718 0.773585
98 78M 0.438356 0.711111
99 78N 0.438356 0.711111
100 T7X 0.4375 0.788462
101 DGD 0.43617 0.618182
102 3PC 0.433735 0.672727
103 MVC 0.432432 0.711111
104 K6G 0.432099 0.736842
105 LP3 0.432099 0.736842
106 LAP 0.432099 0.736842
107 LPC 0.432099 0.736842
108 PDK 0.43 0.688525
109 1O2 0.425532 0.6
110 PCJ 0.425287 0.607143
111 1WV 0.424658 0.711111
112 EPH 0.424242 0.777778
113 3TF 0.421053 0.6
114 NKP 0.4125 0.851064
115 PC5 0.402439 0.610169
Similar Ligands (3D)
Ligand no: 1; Ligand: PG8; 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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