Receptor
PDB id Resolution Class Description Source Keywords
5W7D 1.75 Å EC: 3.1.1.77 MURINE ACYLOXYACYL HYDROLASE (AOAH), S262A MUTANT MUS MUSCULUS 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
NAG NAG C:1;
B:1;
 Invalid;
Invalid;
 none;
none;
 submit data
408.404 n/a O=C(N...
CA A:602;
A:603;
A:601;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
40.078 Ca [Ca+2...
NAG A:606;
 Invalid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
PX8 A:610;
 Valid;
 none;
 submit data
703.99 C39 H76 O8 P CCCCC...
MYR A:611;
 Valid;
 none;
 submit data
228.371 C14 H28 O2 CCCCC...
GOL A:609;
 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
5W7D 1.75 Å EC: 3.1.1.77 MURINE ACYLOXYACYL HYDROLASE (AOAH), S262A MUTANT MUS MUSCULUS 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 5W7D - PX8 C39 H76 O8 P CCCCCCCCCC....
2 5W7E - FAW C31 H60 O5 CCCCCCCCCC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5W7D - PX8 C39 H76 O8 P CCCCCCCCCC....
2 5W7E - FAW C31 H60 O5 CCCCCCCCCC....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5W7D - PX8 C39 H76 O8 P CCCCCCCCCC....
2 5W7E - FAW C31 H60 O5 CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PX8; Similar ligands found: 115
No: Ligand ECFP6 Tc MDL keys Tc
1 PX8 1 1
2 PX2 1 1
3 PA8 0.980392 1
4 LPP 0.803571 0.930233
5 F57 0.803571 0.930233
6 3PH 0.803571 0.930233
7 6PH 0.803571 0.930233
8 7PH 0.803571 0.930233
9 7P9 0.789474 0.930233
10 CD4 0.741935 0.930233
11 PD7 0.736842 0.930233
12 TGL 0.730769 0.707317
13 CDL 0.730159 0.928571
14 PEH 0.703125 0.769231
15 8PE 0.703125 0.769231
16 PTY 0.703125 0.769231
17 PEF 0.703125 0.769231
18 PEV 0.703125 0.769231
19 3PE 0.703125 0.769231
20 9PE 0.692308 0.769231
21 PEE 0.692308 0.788462
22 PGT 0.692308 0.888889
23 D21 0.692308 0.909091
24 LHG 0.692308 0.888889
25 PG8 0.692308 0.888889
26 M7U 0.692308 0.930233
27 44E 0.672414 0.930233
28 PC7 0.671642 0.773585
29 PX4 0.671642 0.773585
30 HGP 0.671642 0.773585
31 LIO 0.671642 0.773585
32 6PL 0.671642 0.773585
33 HGX 0.671642 0.773585
34 P5S 0.671642 0.784314
35 PLD 0.671642 0.773585
36 PC1 0.661765 0.730769
37 PCF 0.661765 0.730769
38 MC3 0.661765 0.730769
39 CN3 0.657143 0.930233
40 8SP 0.656716 0.784314
41 PII 0.652174 0.816327
42 AGA 0.647059 0.888889
43 CN6 0.628571 0.930233
44 1EM 0.62069 0.714286
45 DDR 0.62069 0.714286
46 L2C 0.62069 0.714286
47 DGA 0.62069 0.714286
48 FAW 0.62069 0.714286
49 XP5 0.617647 0.773585
50 L9Q 0.616438 0.754717
51 6OU 0.616438 0.754717
52 LOP 0.616438 0.754717
53 PIF 0.611111 0.8
54 RXY 0.608108 0.754717
55 PGW 0.608108 0.869565
56 D3D 0.608108 0.869565
57 PGV 0.6 0.869565
58 PIZ 0.6 0.816327
59 DR9 0.6 0.869565
60 PCW 0.592105 0.759259
61 P6L 0.592105 0.869565
62 PGK 0.592105 0.833333
63 PIE 0.589744 0.78
64 P3A 0.589744 0.869565
65 52N 0.586667 0.8
66 IP9 0.586667 0.816327
67 PIO 0.586667 0.8
68 P50 0.584416 0.784314
69 POV 0.584416 0.716981
70 L9R 0.584416 0.716981
71 LBN 0.584416 0.716981
72 OZ2 0.584416 0.869565
73 44G 0.58209 0.888889
74 ZPE 0.578947 0.754717
75 PCK 0.576923 0.732143
76 B7N 0.576923 0.8
77 DGG 0.56962 0.833333
78 HXG 0.565217 0.773585
79 PSF 0.565217 0.784314
80 GP7 0.555556 0.754717
81 LBR 0.553846 0.659091
82 PEK 0.55 0.754717
83 PSC 0.542169 0.759259
84 NKN 0.52381 0.886364
85 NKO 0.52381 0.886364
86 2JT 0.517857 0.636364
87 G2A 0.517857 0.636364
88 PDK 0.516854 0.666667
89 DLP 0.511905 0.716981
90 T7X 0.511628 0.8
91 LPX 0.5 0.75
92 PGM 0.492754 0.866667
93 EKG 0.483333 0.622222
94 GYM 0.483333 0.622222
95 1QW 0.483333 0.622222
96 BQ9 0.48 0.697674
97 LPC 0.479452 0.745455
98 LP3 0.479452 0.745455
99 K6G 0.479452 0.745455
100 LAP 0.479452 0.745455
101 EPH 0.461538 0.754717
102 3PC 0.460526 0.711538
103 NKP 0.458333 0.866667
104 DAO FTT 0.439394 0.609756
105 CN5 0.434211 0.909091
106 42H 0.426829 0.732143
107 PC5 0.426667 0.642857
108 87O 0.423729 0.75
109 OLB 0.42029 0.608696
110 OLC 0.42029 0.608696
111 PVC 0.42029 0.604167
112 OCB 0.41791 0.603774
113 S12 0.414634 0.75
114 NTK 0.403509 0.634146
115 MVC 0.4 0.608696
Ligand no: 2; 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
Similar Ligands (3D)
Ligand no: 1; Ligand: PX8; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5W7D; Ligand: MYR; 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: 5w7d.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5W7D; Ligand: PX8; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 5w7d.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 OCT 3.4749
2 6LM1 D10 3.4749
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