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
Ligand no: 1; Ligand: PX8; Similar ligands found: 107
No: Ligand ECFP6 Tc MDL keys Tc
1 PX8 1 1
2 PX2 1 1
3 PA8 0.980392 1
4 7PH 0.803571 0.930233
5 LPP 0.803571 0.930233
6 F57 0.803571 0.930233
7 6PH 0.803571 0.930233
8 3PH 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 PEF 0.703125 0.769231
15 PEV 0.703125 0.769231
16 PEH 0.703125 0.769231
17 8PE 0.703125 0.769231
18 PTY 0.703125 0.769231
19 PGT 0.692308 0.888889
20 M7U 0.692308 0.930233
21 LHG 0.692308 0.888889
22 D21 0.692308 0.909091
23 PEE 0.692308 0.788462
24 9PE 0.692308 0.769231
25 3PE 0.681818 0.76
26 44E 0.672414 0.930233
27 HGX 0.671642 0.773585
28 PX4 0.671642 0.773585
29 P5S 0.671642 0.784314
30 HGP 0.671642 0.773585
31 LIO 0.671642 0.773585
32 6PL 0.671642 0.773585
33 PC7 0.671642 0.773585
34 PLD 0.671642 0.773585
35 PC1 0.661765 0.730769
36 PCF 0.661765 0.730769
37 MC3 0.661765 0.730769
38 CN3 0.657143 0.930233
39 PII 0.652174 0.816327
40 AGA 0.647059 0.888889
41 CN6 0.628571 0.930233
42 DDR 0.62069 0.714286
43 L2C 0.62069 0.714286
44 DGA 0.62069 0.714286
45 1EM 0.62069 0.714286
46 FAW 0.62069 0.714286
47 XP5 0.617647 0.773585
48 6OU 0.616438 0.754717
49 L9Q 0.616438 0.754717
50 LOP 0.616438 0.754717
51 PIF 0.611111 0.8
52 PGW 0.608108 0.869565
53 D3D 0.608108 0.869565
54 PGV 0.6 0.869565
55 DR9 0.6 0.869565
56 PIZ 0.6 0.816327
57 P6L 0.592105 0.869565
58 PCW 0.592105 0.759259
59 PGK 0.592105 0.833333
60 PIE 0.589744 0.78
61 P3A 0.589744 0.869565
62 52N 0.586667 0.8
63 IP9 0.586667 0.816327
64 PIO 0.586667 0.8
65 L9R 0.584416 0.716981
66 P50 0.584416 0.784314
67 POV 0.584416 0.716981
68 OZ2 0.584416 0.869565
69 44G 0.58209 0.888889
70 ZPE 0.578947 0.754717
71 PCK 0.576923 0.732143
72 B7N 0.576923 0.8
73 DGG 0.56962 0.833333
74 HXG 0.565217 0.773585
75 PSF 0.565217 0.784314
76 GP7 0.555556 0.754717
77 LBR 0.553846 0.659091
78 PEK 0.55 0.754717
79 PSC 0.542169 0.759259
80 NKN 0.52381 0.886364
81 NKO 0.52381 0.886364
82 G2A 0.517857 0.636364
83 2JT 0.517857 0.636364
84 PDK 0.516854 0.666667
85 DLP 0.511905 0.716981
86 T7X 0.511628 0.8
87 PGM 0.492754 0.866667
88 1QW 0.483333 0.622222
89 GYM 0.483333 0.622222
90 BQ9 0.48 0.697674
91 LPC 0.479452 0.745455
92 LAP 0.479452 0.745455
93 LP3 0.479452 0.745455
94 EPH 0.461538 0.754717
95 3PC 0.460526 0.711538
96 NKP 0.458333 0.866667
97 DAO FTT 0.439394 0.609756
98 CN5 0.434211 0.909091
99 42H 0.426829 0.732143
100 PC5 0.426667 0.642857
101 87O 0.423729 0.75
102 PVC 0.42029 0.604167
103 OLB 0.42029 0.608696
104 OLC 0.42029 0.608696
105 OCB 0.41791 0.603774
106 S12 0.414634 0.75
107 MVC 0.4 0.608696
Ligand no: 2; Ligand: MYR; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 KNA 1 1
3 X90 1 1
4 11A 1 1
5 F23 1 1
6 DKA 1 1
7 DCR 1 1
8 PLM 1 1
9 TDA 1 1
10 EW8 1 1
11 STE 1 1
12 DAO 1 1
13 F15 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 NER 0.71875 0.954545
20 OLA 0.71875 0.954545
21 ELA 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 BNV 0.5 0.954545
37 BMJ 0.5 0.954545
38 D0G 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 HXD 0.459459 0.807692
42 56S 0.459459 0.653846
43 FTT 0.459459 0.807692
44 ODT 0.452381 0.782609
45 3X1 0.444444 0.818182
46 LNL 0.44186 0.826087
47 OOA 0.441176 0.76
48 9J6 0.441176 0.666667
49 CUY 0.435897 0.68
50 CNS 0.435897 0.68
51 6UL 0.435897 0.68
52 5UF 0.432432 0.807692
53 243 0.428571 0.807692
54 GYM 0.418605 0.606061
55 1QW 0.418605 0.606061
56 1DO 0.413793 0.75
57 F09 0.413793 0.75
58 DE1 0.413793 0.75
59 O8N 0.413793 0.75
60 OC9 0.413793 0.75
61 PL3 0.413793 0.75
62 T25 0.403846 0.677419
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5w7d.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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