Receptor
PDB id Resolution Class Description Source Keywords
4KBS 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN CERAMIDE-1-PHOSPHATE TRANSFER PRO (CPTP) IN COMPLEX WITH 12:0 PHOSPHATIDIC ACID (12:0 PA) HOMO SAPIENS LIPID TRANSFER PROTEIN GLTP-FOLD CPTP C1P CERAMIDE-1-PHOPROTEIN-LIPID COMPLEX EICOSANOID LIPID TRANSPORT
Ref.: NON-VESICULAR TRAFFICKING BY A CERAMIDE-1-PHOSPHATE PROTEIN REGULATES EICOSANOIDS. NATURE V. 500 463 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PX2 A:301;
B:301;
 Valid;
Valid;
 none;
none;
 submit data
535.671 C27 H52 O8 P CCCCC...
EDO B:303;
B:302;
 Invalid;
Invalid;
 none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KBS 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN CERAMIDE-1-PHOSPHATE TRANSFER PRO (CPTP) IN COMPLEX WITH 12:0 PHOSPHATIDIC ACID (12:0 PA) HOMO SAPIENS LIPID TRANSFER PROTEIN GLTP-FOLD CPTP C1P CERAMIDE-1-PHOPROTEIN-LIPID COMPLEX EICOSANOID LIPID TRANSPORT
Ref.: NON-VESICULAR TRAFFICKING BY A CERAMIDE-1-PHOSPHATE PROTEIN REGULATES EICOSANOIDS. NATURE V. 500 463 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4KBS - PX2 C27 H52 O8 P CCCCCCCCCC....
2 4K85 - 1PZ C30 H60 N O6 P CCCCCCCCCC....
3 4K80 - 1PW C20 H40 N O6 P CCCCCCCCCC....
4 4K84 - 1PX C34 H68 N O6 P CCCCCCCCCC....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4KBS - PX2 C27 H52 O8 P CCCCCCCCCC....
2 4K85 - 1PZ C30 H60 N O6 P CCCCCCCCCC....
3 4K80 - 1PW C20 H40 N O6 P CCCCCCCCCC....
4 4K84 - 1PX C34 H68 N O6 P CCCCCCCCCC....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4KBS - PX2 C27 H52 O8 P CCCCCCCCCC....
2 4K85 - 1PZ C30 H60 N O6 P CCCCCCCCCC....
3 4K80 - 1PW C20 H40 N O6 P CCCCCCCCCC....
4 4K84 - 1PX C34 H68 N O6 P CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PX2; 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
Similar Ligands (3D)
Ligand no: 1; Ligand: PX2; 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 : 4KBS; Ligand: PX2; 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: 4kbs.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4KBS; Ligand: PX2; 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: 4kbs.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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