Receptor
PDB id Resolution Class Description Source Keywords
2E3N 1.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CERT START DOMAIN IN COMPLEX WITH C6- CERAMIDE (P212121) HOMO SAPIENS LIPID TRANSFER PROTEIN CERT CERAMIDE TRANSFER LIPID TRANSPORT
Ref.: STRUCTURAL BASIS FOR SPECIFIC LIPID RECOGNITION BY CERT RESPONSIBLE FOR NONVESICULAR TRAFFICKING OF CERAMIDE. PROC.NATL.ACAD.SCI.USA V. 105 488 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6CM A:600;
Valid;
none;
submit data
397.635 C24 H47 N O3 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2E3N 1.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CERT START DOMAIN IN COMPLEX WITH C6- CERAMIDE (P212121) HOMO SAPIENS LIPID TRANSFER PROTEIN CERT CERAMIDE TRANSFER LIPID TRANSPORT
Ref.: STRUCTURAL BASIS FOR SPECIFIC LIPID RECOGNITION BY CERT RESPONSIBLE FOR NONVESICULAR TRAFFICKING OF CERAMIDE. PROC.NATL.ACAD.SCI.USA V. 105 488 2008
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3H3R - 14H C24 H41 N O3 CCCCCCCCCC....
2 2E3R - 18C C36 H71 N O3 CCCCCCCCCC....
3 3H3S - H15 C25 H43 N O3 CCCCCCCCCC....
4 2E3P - 16C C34 H67 N O3 CCCCCCCCCC....
5 2Z9Y - DDR C23 H44 O5 CCCCCCCCCC....
6 3H3Q - H13 C23 H39 N O3 CCCCCCCCCC....
7 2Z9Z - DDR C23 H44 O5 CCCCCCCCCC....
8 2E3N - 6CM C24 H47 N O3 CCCCCCCCCC....
9 2E3O - 16C C34 H67 N O3 CCCCCCCCCC....
10 3H3T - 16H C26 H45 N O3 CCCCCCCCCC....
11 2E3Q - 18C C36 H71 N O3 CCCCCCCCCC....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3H3R - 14H C24 H41 N O3 CCCCCCCCCC....
2 2E3R - 18C C36 H71 N O3 CCCCCCCCCC....
3 3H3S - H15 C25 H43 N O3 CCCCCCCCCC....
4 2E3P - 16C C34 H67 N O3 CCCCCCCCCC....
5 2Z9Y - DDR C23 H44 O5 CCCCCCCCCC....
6 3H3Q - H13 C23 H39 N O3 CCCCCCCCCC....
7 2Z9Z - DDR C23 H44 O5 CCCCCCCCCC....
8 2E3N - 6CM C24 H47 N O3 CCCCCCCCCC....
9 2E3O - 16C C34 H67 N O3 CCCCCCCCCC....
10 3H3T - 16H C26 H45 N O3 CCCCCCCCCC....
11 2E3Q - 18C C36 H71 N O3 CCCCCCCCCC....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3H3R - 14H C24 H41 N O3 CCCCCCCCCC....
2 2E3R - 18C C36 H71 N O3 CCCCCCCCCC....
3 3H3S - H15 C25 H43 N O3 CCCCCCCCCC....
4 2E3P - 16C C34 H67 N O3 CCCCCCCCCC....
5 2Z9Y - DDR C23 H44 O5 CCCCCCCCCC....
6 3H3Q - H13 C23 H39 N O3 CCCCCCCCCC....
7 2Z9Z - DDR C23 H44 O5 CCCCCCCCCC....
8 2E3N - 6CM C24 H47 N O3 CCCCCCCCCC....
9 2E3O - 16C C34 H67 N O3 CCCCCCCCCC....
10 3H3T - 16H C26 H45 N O3 CCCCCCCCCC....
11 2E3Q - 18C C36 H71 N O3 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6CM; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 6CM 1 1
2 SPL 0.94 1
3 18C 0.94 1
4 16C 0.94 1
5 2ED 0.722222 0.97561
6 1PZ 0.630769 0.722222
7 1PX 0.630769 0.722222
8 1PW 0.514706 0.703704
9 03F 0.488095 0.759259
10 3XU 0.487805 0.619048
11 SQS 0.482759 0.785714
12 SPH 0.482759 0.785714
13 BGC 18C GAL 0.44086 0.732143
14 S1P 0.411765 0.611111
15 1K4 0.40625 0.8
16 IGC 0.405941 0.732143
17 LGN 0.405941 0.732143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2E3N; Ligand: 6CM; Similar sites found: 54
This union binding pocket(no: 1) in the query (biounit: 2e3n.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2HJ3 FAD 0.001166 0.44596 None
2 4F4S EFO 0.04186 0.40507 None
3 4I67 G G G RPC 0.0367 0.40062 None
4 1GEG GLC 0.02932 0.44506 1.96078
5 3WDX BGC BGC BGC 0.01239 0.40694 1.96078
6 1TV5 N8E 0.01208 0.43422 2.35294
7 5C3R HMU 0.01035 0.4138 2.35294
8 5C3R AKG 0.01035 0.4138 2.35294
9 4B1X LAB 0.02459 0.41346 2.35294
10 4COQ SAN 0.03191 0.41214 2.35294
11 4OPC FDA 0.0206 0.40608 2.35294
12 2ZCQ B65 0.004933 0.40279 2.35294
13 3CQL NDG 0.02839 0.40902 2.46914
14 1M2Z BOG 0.03717 0.41409 2.7451
15 1M2Z DEX 0.008696 0.41077 2.7451
16 2XN5 FUN 0.03504 0.40166 2.7451
17 4NZ6 DLY 0.04478 0.40039 2.7451
18 2FDW D3G 0.01895 0.41941 3.13725
19 2WSA MYA 0.01797 0.40267 3.13725
20 2WSA 646 0.01797 0.40267 3.13725
21 3K3K A8S 0.005948 0.41815 3.31754
22 4FFG LBS 0.005726 0.43049 3.52941
23 4Q0A 4OA 0.008436 0.41457 3.52941
24 4FFG 0U8 0.01633 0.41352 3.52941
25 4DS8 A8S 0.01303 0.41601 3.82775
26 4J6C STR 0.03746 0.4038 3.92157
27 1NT4 G1P 0.03703 0.40281 3.92157
28 3TL1 JRO 0.0183 0.42452 4.40252
29 3LLI FAD 0.003478 0.41012 4.70588
30 5LX9 OLB 0.01864 0.40841 4.70588
31 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.01551 0.41985 4.7619
32 1T27 PCW 0.0005454 0.43836 5.09804
33 3B9Z CO2 0.0166 0.44493 5.4902
34 2V5E SCR 0.02289 0.42274 6
35 2ZHL NAG GAL GAL NAG 0.02632 0.40446 6.08108
36 5FS0 5JC 0.0278 0.41065 6.63507
37 2DW7 SRT 0.01361 0.42276 6.66667
38 1J78 OLA 0.02917 0.41148 6.66667
39 4QEK GLC 0.01424 0.41014 6.66667
40 4H6B 10X 0.02814 0.403 6.66667
41 1J78 VDY 0.04334 0.40044 6.66667
42 4H6B 10Y 0.04408 0.40004 6.66667
43 5C2H 4PX 0.003973 0.40127 7.45098
44 3KP6 SAL 0.009483 0.44288 7.94702
45 5L2J 70E 0.01093 0.4044 9.18367
46 5L2J 6UL 0.01017 0.4044 9.18367
47 2Z9I GLY ALA THR VAL 0.03306 0.41851 9.25926
48 1NF8 BOG 0.008357 0.45097 9.66184
49 1QFT HSM 0.01939 0.40422 9.71429
50 4UCC ZKW 0.02717 0.40484 9.87124
51 2HFN FMN 0.01242 0.4101 10.4575
52 5AIG VPR 0.01696 0.41787 12.8
53 2CB8 MYA 0.02387 0.41805 17.2414
54 1EPB REA 0.000877 0.46822 18.2927
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