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 1256 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 1068 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 922 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
Ligand no: 1; Ligand: PX2; Similar ligands found: 90
No: Ligand ECFP6 Tc MDL keys Tc
1 PX2 1 1
2 3PH 0.803571 0.930233
3 6PH 0.803571 0.930233
4 7PH 0.803571 0.930233
5 LPP 0.803571 0.930233
6 7P9 0.789474 0.930233
7 CD4 0.741935 0.930233
8 PD7 0.736842 0.930233
9 TGL 0.730769 0.707317
10 CDL 0.730159 0.928571
11 PEH 0.703125 0.769231
12 8PE 0.703125 0.769231
13 PTY 0.703125 0.769231
14 PEV 0.703125 0.769231
15 PEF 0.703125 0.769231
16 PGT 0.692308 0.888889
17 LHG 0.692308 0.888889
18 PEE 0.692308 0.788462
19 M7U 0.692308 0.930233
20 9PE 0.692308 0.769231
21 3PE 0.681818 0.76
22 44E 0.672414 0.930233
23 LIO 0.671642 0.773585
24 HGP 0.671642 0.773585
25 6PL 0.671642 0.773585
26 PC7 0.671642 0.773585
27 P5S 0.671642 0.784314
28 PLD 0.671642 0.773585
29 HGX 0.671642 0.773585
30 PC1 0.661765 0.730769
31 MC3 0.661765 0.730769
32 PCF 0.661765 0.730769
33 CN3 0.657143 0.930233
34 PII 0.652174 0.816327
35 AGA 0.647059 0.888889
36 CN6 0.628571 0.930233
37 DDR 0.62069 0.714286
38 L2C 0.62069 0.714286
39 DGA 0.62069 0.714286
40 XP5 0.617647 0.773585
41 L9Q 0.616438 0.754717
42 LOP 0.616438 0.754717
43 PIF 0.611111 0.8
44 PGW 0.608108 0.869565
45 DR9 0.6 0.869565
46 PGV 0.6 0.869565
47 PIZ 0.6 0.816327
48 PCW 0.592105 0.759259
49 P6L 0.592105 0.869565
50 PGK 0.592105 0.833333
51 P3A 0.589744 0.869565
52 PIE 0.589744 0.78
53 52N 0.586667 0.8
54 PIO 0.586667 0.8
55 IP9 0.586667 0.816327
56 L9R 0.584416 0.716981
57 OZ2 0.584416 0.869565
58 44G 0.58209 0.888889
59 ZPE 0.578947 0.754717
60 PCK 0.576923 0.732143
61 B7N 0.576923 0.8
62 DGG 0.56962 0.833333
63 PSF 0.565217 0.784314
64 GP7 0.555556 0.754717
65 LBR 0.553846 0.659091
66 PEK 0.55 0.754717
67 PSC 0.542169 0.759259
68 NKN 0.52381 0.886364
69 2JT 0.517857 0.636364
70 G2A 0.517857 0.636364
71 PDK 0.516854 0.666667
72 DLP 0.511905 0.716981
73 T7X 0.511628 0.8
74 PGM 0.492754 0.866667
75 GYM 0.483333 0.622222
76 LPC 0.479452 0.745455
77 LP3 0.479452 0.745455
78 LAP 0.479452 0.745455
79 EPH 0.461538 0.754717
80 3PC 0.460526 0.711538
81 NKP 0.458333 0.866667
82 CN5 0.434211 0.909091
83 42H 0.426829 0.732143
84 PC5 0.426667 0.642857
85 OLB 0.42029 0.608696
86 PVC 0.42029 0.604167
87 OLC 0.42029 0.608696
88 OCB 0.41791 0.603774
89 S12 0.414634 0.75
90 MVC 0.4 0.608696
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KBS; Ligand: PX2; Similar sites found: 3
This union binding pocket(no: 1) in the query (biounit: 4kbs.bio2) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5EW9 5VC 0.02418 0.40536 1.86047
2 1ZOY UQ1 0.005827 0.45187 9.28571
3 2EVL GAL SPH EIC 0.00000002828 0.6211 35.8852
4 4DK7 0KS 0.006158 0.41957 50
Pocket No.: 2; Query (leader) PDB : 4KBS; Ligand: PX2; Similar sites found: 2
This union binding pocket(no: 2) in the query (biounit: 4kbs.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5N53 8NB 0.01998 0.42521 4.61538
2 4XCP PLM 0.04329 0.40591 5.29412
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