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 A:607;
A:604;
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: 102
No: Ligand ECFP6 Tc MDL keys Tc
1 PX2 1 1
2 PX8 1 1
3 7PH 0.803571 0.930233
4 3PH 0.803571 0.930233
5 6PH 0.803571 0.930233
6 LPP 0.803571 0.930233
7 F57 0.803571 0.930233
8 7P9 0.789474 0.930233
9 CD4 0.741935 0.930233
10 PD7 0.736842 0.930233
11 TGL 0.730769 0.707317
12 CDL 0.730159 0.928571
13 PEV 0.703125 0.769231
14 PEH 0.703125 0.769231
15 PTY 0.703125 0.769231
16 8PE 0.703125 0.769231
17 PEF 0.703125 0.769231
18 D21 0.692308 0.909091
19 9PE 0.692308 0.769231
20 PEE 0.692308 0.788462
21 LHG 0.692308 0.888889
22 M7U 0.692308 0.930233
23 PGT 0.692308 0.888889
24 3PE 0.681818 0.76
25 44E 0.672414 0.930233
26 PC7 0.671642 0.773585
27 P5S 0.671642 0.784314
28 6PL 0.671642 0.773585
29 HGP 0.671642 0.773585
30 PLD 0.671642 0.773585
31 LIO 0.671642 0.773585
32 HGX 0.671642 0.773585
33 PCF 0.661765 0.730769
34 PC1 0.661765 0.730769
35 MC3 0.661765 0.730769
36 CN3 0.657143 0.930233
37 PII 0.652174 0.816327
38 AGA 0.647059 0.888889
39 CN6 0.628571 0.930233
40 L2C 0.62069 0.714286
41 FAW 0.62069 0.714286
42 DGA 0.62069 0.714286
43 DDR 0.62069 0.714286
44 XP5 0.617647 0.773585
45 LOP 0.616438 0.754717
46 L9Q 0.616438 0.754717
47 6OU 0.616438 0.754717
48 PIF 0.611111 0.8
49 PGW 0.608108 0.869565
50 D3D 0.608108 0.869565
51 DR9 0.6 0.869565
52 PIZ 0.6 0.816327
53 PGV 0.6 0.869565
54 P6L 0.592105 0.869565
55 PCW 0.592105 0.759259
56 PGK 0.592105 0.833333
57 P3A 0.589744 0.869565
58 PIE 0.589744 0.78
59 PIO 0.586667 0.8
60 52N 0.586667 0.8
61 IP9 0.586667 0.816327
62 POV 0.584416 0.716981
63 L9R 0.584416 0.716981
64 P50 0.584416 0.784314
65 OZ2 0.584416 0.869565
66 44G 0.58209 0.888889
67 ZPE 0.578947 0.754717
68 PCK 0.576923 0.732143
69 B7N 0.576923 0.8
70 DGG 0.56962 0.833333
71 PSF 0.565217 0.784314
72 GP7 0.555556 0.754717
73 LBR 0.553846 0.659091
74 PEK 0.55 0.754717
75 PSC 0.542169 0.759259
76 NKO 0.52381 0.886364
77 NKN 0.52381 0.886364
78 2JT 0.517857 0.636364
79 G2A 0.517857 0.636364
80 PDK 0.516854 0.666667
81 DLP 0.511905 0.716981
82 T7X 0.511628 0.8
83 PGM 0.492754 0.866667
84 GYM 0.483333 0.622222
85 1QW 0.483333 0.622222
86 LPC 0.479452 0.745455
87 LP3 0.479452 0.745455
88 LAP 0.479452 0.745455
89 EPH 0.461538 0.754717
90 3PC 0.460526 0.711538
91 NKP 0.458333 0.866667
92 DAO FTT 0.439394 0.609756
93 CN5 0.434211 0.909091
94 42H 0.426829 0.732143
95 PC5 0.426667 0.642857
96 87O 0.423729 0.75
97 PVC 0.42029 0.604167
98 OLC 0.42029 0.608696
99 OLB 0.42029 0.608696
100 OCB 0.41791 0.603774
101 S12 0.414634 0.75
102 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 EW8 1 1
3 TDA 1 1
4 F15 1 1
5 PLM 1 1
6 STE 1 1
7 X90 1 1
8 DAO 1 1
9 KNA 1 1
10 DCR 1 1
11 F23 1 1
12 11A 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 OLA 0.71875 0.954545
21 NER 0.71875 0.954545
22 VCA 0.666667 0.954545
23 PAM 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 EIC 0.538462 0.913043
35 EOD 0.538462 0.7
36 D0G 0.5 0.954545
37 BMJ 0.5 0.954545
38 BNV 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 HXD 0.459459 0.807692
43 56S 0.459459 0.653846
44 ODT 0.452381 0.782609
45 3X1 0.444444 0.818182
46 LNL 0.44186 0.826087
47 9J6 0.441176 0.666667
48 OOA 0.441176 0.76
49 CUY 0.435897 0.68
50 6UL 0.435897 0.68
51 CNS 0.435897 0.68
52 5UF 0.432432 0.807692
53 243 0.428571 0.807692
54 1QW 0.418605 0.606061
55 GYM 0.418605 0.606061
56 O8N 0.413793 0.75
57 1DO 0.413793 0.75
58 PL3 0.413793 0.75
59 OC9 0.413793 0.75
60 DE1 0.413793 0.75
61 F09 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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