Receptor
PDB id Resolution Class Description Source Keywords
5W78 2.27 Å EC: 3.1.1.77 HUMAN ACYLOXYACYL HYDROLASE (AOAH), PROTEOLYTICALLY PROCESSE HOMO SAPIENS LIPOPOLYSACCHARIDE LPS GDSL ESTERASE SAPOSIN HYDROLASE
Ref.: CRYSTAL STRUCTURE OF THE MAMMALIAN LIPOPOLYSACCHARI DETOXIFIER. PROC. NATL. ACAD. SCI. V. 115 E896 2018 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:602;
B:601;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
NAG NAG D:1;
D:1;
C:1;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
408.404 n/a O=C(N...
MYR A:204;
A:203;
 Valid;
Valid;
 none;
none;
 submit data
228.371 C14 H28 O2 CCCCC...
DAO B:608;
 Valid;
 none;
 submit data
200.318 C12 H24 O2 CCCCC...
PLM B:607;
 Valid;
 none;
 submit data
256.424 C16 H32 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5W7C 2.23 Å EC: 3.1.1.77 HUMAN ACYLOXYACYL HYDROLASE (AOAH), PROTEOLYTICALLY PROCESSE MUTANT, WITH LPS HOMO SAPIENS LIPOPOLYSACCHARIDE LPS GDSL ESTERASE SAPOSIN HYDROLASE
Ref.: CRYSTAL STRUCTURE OF THE MAMMALIAN LIPOPOLYSACCHARI DETOXIFIER. PROC. NATL. ACAD. SCI. V. 115 E896 2018 U.S.A.
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5W78 - MYR C14 H28 O2 CCCCCCCCCC....
2 5W7C - DAO FTT n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5W78 - MYR C14 H28 O2 CCCCCCCCCC....
2 5W7C - DAO FTT n/a n/a
3 5W7B - MYR C14 H28 O2 CCCCCCCCCC....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5W78 - MYR C14 H28 O2 CCCCCCCCCC....
2 5W7C - DAO FTT n/a n/a
3 5W7B - MYR C14 H28 O2 CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MYR; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 PLM 1 1
2 STE 1 1
3 MYR 1 1
4 TDA 1 1
5 F23 1 1
6 DAO 1 1
7 X90 1 1
8 DCR 1 1
9 KNA 1 1
10 11A 1 1
11 EW8 1 1
12 F15 1 1
13 DKA 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 ELA 0.71875 0.954545
20 NER 0.71875 0.954545
21 OLA 0.71875 0.954545
22 PAM 0.666667 0.954545
23 VCA 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EOD 0.538462 0.7
35 EIC 0.538462 0.913043
36 BMJ 0.5 0.954545
37 BNV 0.5 0.954545
38 D0G 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 56S 0.459459 0.653846
43 HXD 0.459459 0.807692
44 T4T 0.459459 0.8
45 ODT 0.452381 0.782609
46 3X1 0.444444 0.818182
47 LNL 0.44186 0.826087
48 9J6 0.441176 0.666667
49 OOA 0.441176 0.76
50 CUY 0.435897 0.68
51 CNS 0.435897 0.68
52 6UL 0.435897 0.68
53 5UF 0.432432 0.807692
54 243 0.428571 0.807692
55 EKG 0.418605 0.606061
56 GYM 0.418605 0.606061
57 1QW 0.418605 0.606061
58 OC9 0.413793 0.75
59 PL3 0.413793 0.75
60 F09 0.413793 0.75
61 DE1 0.413793 0.75
62 1DO 0.413793 0.75
63 O8N 0.413793 0.75
64 T25 0.403846 0.677419
Ligand no: 2; Ligand: DAO; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 PLM 1 1
2 STE 1 1
3 MYR 1 1
4 TDA 1 1
5 F23 1 1
6 DAO 1 1
7 X90 1 1
8 DCR 1 1
9 KNA 1 1
10 11A 1 1
11 EW8 1 1
12 F15 1 1
13 DKA 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 ELA 0.71875 0.954545
20 NER 0.71875 0.954545
21 OLA 0.71875 0.954545
22 PAM 0.666667 0.954545
23 VCA 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EOD 0.538462 0.7
35 EIC 0.538462 0.913043
36 BMJ 0.5 0.954545
37 BNV 0.5 0.954545
38 D0G 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 56S 0.459459 0.653846
43 HXD 0.459459 0.807692
44 T4T 0.459459 0.8
45 ODT 0.452381 0.782609
46 3X1 0.444444 0.818182
47 LNL 0.44186 0.826087
48 9J6 0.441176 0.666667
49 OOA 0.441176 0.76
50 CUY 0.435897 0.68
51 CNS 0.435897 0.68
52 6UL 0.435897 0.68
53 5UF 0.432432 0.807692
54 243 0.428571 0.807692
55 EKG 0.418605 0.606061
56 GYM 0.418605 0.606061
57 1QW 0.418605 0.606061
58 OC9 0.413793 0.75
59 PL3 0.413793 0.75
60 F09 0.413793 0.75
61 DE1 0.413793 0.75
62 1DO 0.413793 0.75
63 O8N 0.413793 0.75
64 T25 0.403846 0.677419
Ligand no: 3; Ligand: PLM; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 PLM 1 1
2 STE 1 1
3 MYR 1 1
4 TDA 1 1
5 F23 1 1
6 DAO 1 1
7 X90 1 1
8 DCR 1 1
9 KNA 1 1
10 11A 1 1
11 EW8 1 1
12 F15 1 1
13 DKA 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 ELA 0.71875 0.954545
20 NER 0.71875 0.954545
21 OLA 0.71875 0.954545
22 PAM 0.666667 0.954545
23 VCA 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EOD 0.538462 0.7
35 EIC 0.538462 0.913043
36 BMJ 0.5 0.954545
37 BNV 0.5 0.954545
38 D0G 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 56S 0.459459 0.653846
43 HXD 0.459459 0.807692
44 T4T 0.459459 0.8
45 ODT 0.452381 0.782609
46 3X1 0.444444 0.818182
47 LNL 0.44186 0.826087
48 9J6 0.441176 0.666667
49 OOA 0.441176 0.76
50 CUY 0.435897 0.68
51 CNS 0.435897 0.68
52 6UL 0.435897 0.68
53 5UF 0.432432 0.807692
54 243 0.428571 0.807692
55 EKG 0.418605 0.606061
56 GYM 0.418605 0.606061
57 1QW 0.418605 0.606061
58 OC9 0.413793 0.75
59 PL3 0.413793 0.75
60 F09 0.413793 0.75
61 DE1 0.413793 0.75
62 1DO 0.413793 0.75
63 O8N 0.413793 0.75
64 T25 0.403846 0.677419
Similar Ligands (3D)
Ligand no: 1; Ligand: MYR; Similar ligands found: 16
No: Ligand Similarity coefficient
1 SSV 0.9638
2 B33 0.9436
3 SP5 0.9377
4 ACA ACA 0.9228
5 M21 0.9224
6 C14 0.9194
7 SPM 0.9156
8 BDD 0.9155
9 TER 0.9111
10 MD2 0.9000
11 Y39 0.8981
12 FKS 0.8943
13 3M5 0.8780
14 XS6 0.8690
15 O4B 0.8633
16 BOM 0.8611
Ligand no: 2; Ligand: DAO; Similar ligands found: 32
No: Ligand Similarity coefficient
1 TER 0.9527
2 MD2 0.9466
3 SPM 0.9445
4 U4G 0.9437
5 Q9C 0.9408
6 GC7 0.9372
7 O48 0.9349
8 B33 0.9303
9 SSV 0.9222
10 Y39 0.9193
11 XS6 0.9189
12 C14 0.9178
13 BDD 0.9136
14 5D4 0.9062
15 ZE7 0.8990
16 SS9 0.8978
17 9OD 0.8973
18 FOF 0.8923
19 M21 0.8865
20 CBH 0.8793
21 DXJ 0.8791
22 OKS 0.8786
23 HJD 0.8701
24 8AC 0.8661
25 FKS 0.8660
26 HRG 0.8656
27 2YF 0.8632
28 ACA ACA 0.8627
29 PAO 0.8601
30 HZZ 0.8590
31 DTB 0.8557
32 ALY 0.8541
Ligand no: 3; Ligand: PLM; Similar ligands found: 6
No: Ligand Similarity coefficient
1 16A 0.9171
2 O4B 0.9104
3 SP5 0.8963
4 EPA 0.8948
5 SSV 0.8891
6 ACA ACA 0.8666
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5W7C; Ligand: DAO FTT; 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: 5w7c.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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