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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 1443 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 1205 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 1039 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: 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
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: 100
This union binding pocket(no: 1) in the query (biounit: 4kbs.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 5Y02 HBX None
2 4F4S EFO None
3 2CFC KPC None
4 4WGF HX2 None
5 4WG0 CHD None
6 5Y02 MXN None
7 5ICK FEZ None
8 1TW4 CHD None
9 3QP8 HL0 None
10 6BYM HC3 None
11 1M2Z BOG 1.39535
12 2GWH PCI 1.39535
13 5K52 OCD 1.39535
14 5A86 D7E 1.39535
15 1VAY AZA 1.39535
16 5AZC PGT 2.32558
17 5KDX GAL TNR 2.32558
18 6CB2 OLC 2.32558
19 3ALT MLB 2.54777
20 3E70 GDP 2.7439
21 4DE3 DN8 2.7907
22 3DZ6 PUT 2.7907
23 3HP9 CF1 2.7907
24 5MBC FMN 2.7907
25 2IYG FMN 3.22581
26 3SQP 3J8 3.25581
27 5XJD 87L 3.25581
28 4COL DTP 3.25581
29 5LX9 OLB 3.25581
30 4N6H EJ4 3.25581
31 1YRX FMN 3.30579
32 3GF2 SAL 3.42466
33 5XJ7 87O 3.48259
34 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 3.72093
35 1P72 THM 3.72093
36 5KD8 TNR 3.72093
37 1OI6 TMP 3.90244
38 1NU4 MLA 4.12371
39 4D4U FUC GAL NAG 4.18605
40 4UCC ZKW 4.18605
41 3WLV AZA 4.18605
42 3LE7 ADE 4.18605
43 4DOO DAO 4.39024
44 1N8V BDD 4.46429
45 4JGX PLM 4.65116
46 2WH8 II2 4.65116
47 2YFB SIN 4.65116
48 3X01 AMP 4.65116
49 5K53 STE 4.65116
50 6BMM OLB 4.65116
51 1X0P FAD 4.8951
52 2V5E SCR 5
53 3G58 988 5.11628
54 4URG C2E 5.38922
55 3HYW DCQ 5.5814
56 5HCN DAO 5.5814
57 5ENZ UDP 5.5814
58 2HFN FMN 5.88235
59 3WBG 2AN 5.88235
60 5U9J GER 5.91716
61 1UUY PPI 5.98802
62 3KYQ DPV 6.03015
63 1GEG GLC 6.04651
64 2HFP NSI 6.04651
65 3TL1 JRO 6.28931
66 2QJY UQ2 6.51163
67 5FUS DAO 6.51163
68 5LWY OLB 6.54206
69 4MGA 27L 6.97674
70 4Q0A 4OA 6.97674
71 5A1S FLC 6.97674
72 2BP1 FLC 6.97674
73 4REF 3N0 7.90698
74 1GVE CIT 8.37209
75 3KP6 SAL 8.60927
76 4UBS DIF 8.83721
77 1ZOY UQ1 9.28571
78 3N7S 3N7 9.56522
79 1MT1 AG2 9.61539
80 6GN6 GLC 9.76744
81 1P0Z FLC 9.92366
82 5CHR 4NC 10.219
83 5OCA 9QZ 10.2326
84 4V1F BQ1 10.4651
85 2QQC AG2 10.7143
86 6BSX E7S 11.1628
87 4H6B 10Y 11.2821
88 4H6B 10X 11.2821
89 5C1M OLC 12
90 4HEE 14R 12
91 2Y69 CHD 12.7907
92 1N13 AG2 13.2743
93 5NG7 SER 13.9535
94 4RQL SNE 14.4186
95 3T3Z 9PL 18.6047
96 5Z84 PEK 19.5652
97 5ZCO PEK 19.5652
98 5W7B MYR 20.9302
99 2EVL GAL SPH EIC 35.8852
100 4OGQ 7PH 38.2353
101 4DK7 0KS 50
Pocket No.: 2; Query (leader) PDB : 4KBS; Ligand: PX2; Similar sites found with APoc: 82
This union binding pocket(no: 2) in the query (biounit: 4kbs.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 3KPE TM3 None
2 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO None
3 1UCD U5P None
4 1UO5 PIH None
5 2Y7P SAL 0.930233
6 4B5W PYR 1.39535
7 2OZ5 7XY 1.39535
8 2V5K OXM 1.39535
9 1RL4 BL5 1.59574
10 4YC9 4C1 1.63043
11 5UGW GSH 1.71429
12 2HHP FLC 1.86047
13 6FBA D48 1.86047
14 2WG9 OCA 2.30769
15 4U8P UDP 2.32558
16 3X27 TRP 2.32558
17 3ROE THM 2.32558
18 5UC9 MYR 2.7907
19 4DE2 DN3 2.7907
20 5EY0 GTP 2.7907
21 1XMY ROL 2.7907
22 1NF8 BOG 2.89855
23 1IGW PYR 3.25581
24 5XLX SAH 3.25581
25 4CSD MFU 3.25581
26 1TV5 N8E 3.72093
27 4CCW VKC 3.72093
28 5LXB 7A9 3.72093
29 4IA6 EIC 3.72093
30 2X1L ADN 3.72093
31 1R6N 434 3.79147
32 1TKU 5RP 3.92157
33 3BPX SAL 4.05405
34 6C4A PYR 4.18605
35 5OLK DTP 4.18605
36 4D52 GXL 4.18605
37 4D52 GIV 4.18605
38 5N53 8NB 4.61538
39 2AXR ABL 4.65116
40 1TO9 HMH 4.65116
41 4E70 N7I 4.65116
42 2XN5 FUN 4.65116
43 1VRP IOM 4.65116
44 2W3L DRO 4.86111
45 1J78 VDY 5.11628
46 3TUR DGL 5.11628
47 4O4Z N2O 5.19481
48 4XCP PLM 5.29412
49 5U5G 7VD 5.5814
50 2BO4 FLC 6.04651
51 3T03 3T0 6.04651
52 1B4N GUA 6.04651
53 1UI0 URA 6.34146
54 6MVU K4V 6.51163
55 6ECW SAH 6.51163
56 2CE7 ADP 6.51163
57 1IND EOT 6.51163
58 1Q19 SSC 6.51163
59 1LSH PLD 6.51163
60 3I6B KDO 6.66667
61 2UW1 GVM 6.97674
62 3HPY MCT 7.44186
63 3MN5 LAB 8.37209
64 3P9T TCL 8.37209
65 1PFK ADP 8.37209
66 4R2I ANP 8.57143
67 4B1V LAB 9.76744
68 4WOE 3S5 9.76744
69 1T0S BML 10.4651
70 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 10.7843
71 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 10.8844
72 4YSX E23 11.1628
73 2WPW ACO 11.5044
74 1OW4 2AN 11.6279
75 6CAY ERG 11.8343
76 1OYJ GSH 12.5581
77 2ZJ5 ADP 13.0233
78 3RET SAL 14.8515
79 3RET PYR 14.8515
80 1EYQ NAR 16.7442
81 5W97 CHD 19.5652
82 5ZCO PGV 19.5652
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