Receptor
PDB id Resolution Class Description Source Keywords
6UXN 2.49 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BAK CORE DOMAIN BH3-GROOVE-DIMER IN COM PHOSPHATIDYLSERINE 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
SO4 K:202;
E:202;
E:204;
K:203;
D:203;
L:204;
A:203;
E:203;
H:203;
H:204;
F:203;
B:204;
B:203;
I:202;
C:202;
H:205;
L:203;
G:202;
L:205;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
8SP F:202;
H:201;
J:200;
L:201;
D:202;
H:202;
F:201;
B:201;
D:201;
G:201;
J:201;
E:201;
K:201;
L:202;
B:202;
A:201;
I:201;
A:202;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Invalid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 Atoms found LESS than expected: % Diff = 0.088;
Atoms found LESS than expected: % Diff = 0.176;
Atoms found LESS than expected: % Diff = 0.147;
Atoms found LESS than expected: % Diff = 0.265;
Atoms found LESS than expected: % Diff = 0.471;
Atoms found LESS than expected: % Diff = 0.029;
Atoms found LESS than expected: % Diff = 0.147;
Atoms found LESS than expected: % Diff = 0.265;
none;
Atoms found LESS than expected: % Diff = 0.265;
Atoms found LESS than expected: % Diff = 0.294;
Atoms found LESS than expected: % Diff = 0.206;
Atoms found LESS than expected: % Diff = 0.265;
none;
Atoms found LESS than expected: % Diff = 0.118;
Atoms found LESS than expected: % Diff = 0.235;
Atoms found LESS than expected: % Diff = 0.412;
Atoms found LESS than expected: % Diff = 0.176;
 submit data
511.543 C22 H42 N O10 P CCCCC...
GOL C:201;
 Invalid;
 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: 8SP; Similar ligands found: 102
No: Ligand ECFP6 Tc MDL keys Tc
1 8SP 1 1
2 P5S 0.983607 1
3 PSF 0.887097 1
4 CD4 0.772727 0.84
5 PEV 0.735294 0.90566
6 3PE 0.735294 0.90566
7 PTY 0.735294 0.90566
8 8PE 0.735294 0.90566
9 PEF 0.735294 0.90566
10 PEH 0.735294 0.90566
11 PGT 0.724638 0.843137
12 LHG 0.724638 0.843137
13 9PE 0.724638 0.90566
14 PEE 0.7 0.888889
15 CN3 0.689189 0.84
16 HGX 0.680556 0.745763
17 PLD 0.680556 0.745763
18 6PL 0.680556 0.745763
19 PX4 0.680556 0.745763
20 LIO 0.680556 0.745763
21 PC7 0.680556 0.745763
22 HGP 0.680556 0.745763
23 3PH 0.666667 0.803922
24 6PH 0.666667 0.803922
25 7PH 0.666667 0.803922
26 LPP 0.666667 0.803922
27 F57 0.666667 0.803922
28 PA8 0.666667 0.784314
29 CN6 0.662162 0.84
30 P50 0.658228 0.960784
31 7P9 0.656716 0.803922
32 PX8 0.656716 0.784314
33 PX2 0.656716 0.784314
34 XP5 0.652778 0.745763
35 6OU 0.649351 0.888889
36 L9Q 0.649351 0.888889
37 LOP 0.649351 0.888889
38 44G 0.642857 0.843137
39 RXY 0.641026 0.888889
40 PGW 0.641026 0.826923
41 D3D 0.641026 0.826923
42 PD7 0.636364 0.803922
43 DR9 0.632911 0.826923
44 PGV 0.632911 0.826923
45 P6L 0.625 0.826923
46 PGK 0.625 0.796296
47 PIF 0.623377 0.736842
48 52N 0.620253 0.736842
49 PIO 0.620253 0.736842
50 PII 0.618421 0.75
51 OZ2 0.617284 0.826923
52 ZPE 0.6125 0.888889
53 PCW 0.604938 0.733333
54 HXG 0.60274 0.745763
55 S12 0.602564 0.960784
56 DGG 0.60241 0.796296
57 IP9 0.6 0.719298
58 CDL 0.594595 0.764706
59 PIZ 0.592593 0.719298
60 PCK 0.590361 0.709677
61 GP7 0.588235 0.888889
62 M7U 0.586667 0.803922
63 D21 0.586667 0.788462
64 PEK 0.583333 0.888889
65 44E 0.58209 0.803922
66 PG8 0.565789 0.807692
67 PSC 0.556818 0.733333
68 B7N 0.552941 0.736842
69 AGA 0.551282 0.807692
70 PDK 0.531915 0.786885
71 8ND 0.527778 0.648148
72 PCF 0.525 0.706897
73 MC3 0.525 0.706897
74 PC1 0.525 0.706897
75 LPX 0.5 0.886792
76 EPH 0.494737 0.888889
77 T7X 0.494624 0.736842
78 P3A 0.494382 0.792453
79 PIE 0.494382 0.689655
80 LPS 0.474359 0.960784
81 L9R 0.47191 0.694915
82 POV 0.47191 0.694915
83 LBN 0.47191 0.694915
84 LP3 0.4625 0.779661
85 LAP 0.4625 0.779661
86 K6G 0.4625 0.779661
87 LPC 0.4625 0.779661
88 NKN 0.458333 0.803922
89 NKO 0.458333 0.803922
90 PC5 0.432099 0.629032
91 PBU 0.428571 0.684211
92 CN5 0.421687 0.823529
93 DLP 0.416667 0.694915
94 42H 0.41573 0.766667
95 I35 0.414634 0.666667
96 DB4 0.414634 0.684211
97 GSE 0.411765 0.784314
98 NKP 0.407407 0.788462
99 1QW 0.4 0.607843
100 PGM 0.4 0.788462
101 GYM 0.4 0.607843
102 EKG 0.4 0.607843
Similar Ligands (3D)
Ligand no: 1; Ligand: 8SP; 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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