Receptor
PDB id Resolution Class Description Source Keywords
5C9J 2.4 Å NON-ENZYME: OTHER HUMAN CD1C WITH LIGANDS IN A' AND F' CHANNEL HOMO SAPIENS ANTIGEN PRESENTATION CD1 HUMAN CD1 MHC-LIKE IMMUNOLOGY ANTIGEN IMMUNE SYSTEM
Ref.: CHOLESTERYL ESTERS STABILIZE HUMAN CD1C CONFORMATIO RECOGNITION BY SELF-REACTIVE T CELLS. PROC.NATL.ACAD.SCI.USA V. 113 E1266 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DAO A:301;
A:302;
Valid;
Valid;
none;
none;
submit data
200.318 C12 H24 O2 CCCCC...
PO4 A:308;
A:307;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
GOL A:304;
B:101;
A:305;
A:306;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
STE A:303;
Valid;
none;
submit data
284.477 C18 H36 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5C9J 2.4 Å NON-ENZYME: OTHER HUMAN CD1C WITH LIGANDS IN A' AND F' CHANNEL HOMO SAPIENS ANTIGEN PRESENTATION CD1 HUMAN CD1 MHC-LIKE IMMUNOLOGY ANTIGEN IMMUNE SYSTEM
Ref.: CHOLESTERYL ESTERS STABILIZE HUMAN CD1C CONFORMATIO RECOGNITION BY SELF-REACTIVE T CELLS. PROC.NATL.ACAD.SCI.USA V. 113 E1266 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5C9J - STE C18 H36 O2 CCCCCCCCCC....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 1ONQ - SLF C42 H81 N O11 S CCCCCCCCCC....
2 4X6E - 42H C26 H53 N O7 P CCCCCCCC/C....
3 4X6F - 3XU C47 H94 N2 O6 P CCCCCCCCCC....
4 5C9J - STE C18 H36 O2 CCCCCCCCCC....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 1GZQ - PII C42 H81 O13 P CCCCCCCCCC....
2 5L2J - 70E C42 H82 O8 CCCCCCCCCC....
3 2H26 - 6UL C40 H80 O2 CCCCCCCCCC....
4 3GMM - PLM C16 H32 O2 CCCCCCCCCC....
5 3G08 Kd = 6.843 nM FEE C39 H77 N O9 CCCCCCCCCC....
6 3MA7 - CD4 C65 H126 O17 P2 CCCCCCCCCC....
7 1Z5L - PBS C32 H63 N O9 CCCCCCCCCC....
8 5TW5 - PLM C16 H32 O2 CCCCCCCCCC....
9 3ILQ Kd = 6.2 uM 1O2 C43 H80 O10 CCCCCCCCCC....
10 3GMR - PLM C16 H32 O2 CCCCCCCCCC....
11 3T1F - 3TF C43 H80 O10 CCCCCCCCCC....
12 3GMQ - PLM C16 H32 O2 CCCCCCCCCC....
13 2AKR - CIS C48 H91 N O11 S CCCCCCCCCC....
14 3GMP - PBS C32 H63 N O9 CCCCCCCCCC....
15 3AU1 - ERA BGC GAL n/a n/a
16 3GMN - PLM C16 H32 O2 CCCCCCCCCC....
17 5TW2 - 7LP C34 H58 N2 O10 CCCCCCCC(=....
18 3GML - PLM C16 H32 O2 CCCCCCCCCC....
19 2Q7Y - IGC C44 H81 N O18 CCCCCCCCCC....
20 3ILP - 1L2 C45 H80 O10 CCCCCCCC/C....
21 3GMO - PLM C16 H32 O2 CCCCCCCCCC....
22 2FIK - PLM C16 H32 O2 CCCCCCCCCC....
23 1ONQ - SLF C42 H81 N O11 S CCCCCCCCCC....
24 4X6E - 42H C26 H53 N O7 P CCCCCCCC/C....
25 4X6F - 3XU C47 H94 N2 O6 P CCCCCCCCCC....
26 4F7E - 0SH C40 H79 N O9 CCCCCCCCCC....
27 5C9J - STE C18 H36 O2 CCCCCCCCCC....
28 3L9R - L9Q C41 H80 N O8 P CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DAO; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 F23 1 1
3 11A 1 1
4 STE 1 1
5 KNA 1 1
6 TDA 1 1
7 DCR 1 1
8 DAO 1 1
9 DKA 1 1
10 PLM 1 1
11 F15 1 1
12 OCA 0.956522 1
13 SHV 0.833333 0.952381
14 KTC 0.793103 0.875
15 AZ1 0.73913 0.64
16 6NA 0.72 0.904762
17 NER 0.71875 0.954545
18 OLA 0.71875 0.954545
19 ELA 0.71875 0.954545
20 VCA 0.666667 0.954545
21 PAM 0.666667 0.954545
22 PML 0.625 0.6
23 3LA 0.606061 0.8
24 LEA 0.6 0.809524
25 MYZ 0.588235 0.909091
26 12H 0.586207 0.615385
27 ODD 0.567568 0.913043
28 BRC 0.566667 0.666667
29 14V 0.555556 0.740741
30 M12 0.545455 0.869565
31 14U 0.542857 0.703704
32 EIC 0.538462 0.913043
33 EOD 0.538462 0.7
34 BUA 0.48 0.666667
35 RCL 0.468085 0.84
36 HXD 0.459459 0.807692
37 56S 0.459459 0.653846
38 ODT 0.452381 0.782609
39 3X1 0.444444 0.818182
40 LNL 0.44186 0.826087
41 CNS 0.435897 0.68
42 6UL 0.435897 0.68
43 5UF 0.432432 0.807692
44 243 0.428571 0.807692
45 GYM 0.418605 0.606061
46 PL3 0.413793 0.75
47 O8N 0.413793 0.75
48 1DO 0.413793 0.75
49 F09 0.413793 0.75
50 OC9 0.413793 0.75
51 DE1 0.413793 0.75
52 T25 0.403846 0.677419
Ligand no: 2; Ligand: STE; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 F23 1 1
3 11A 1 1
4 STE 1 1
5 KNA 1 1
6 TDA 1 1
7 DCR 1 1
8 DAO 1 1
9 DKA 1 1
10 PLM 1 1
11 F15 1 1
12 OCA 0.956522 1
13 SHV 0.833333 0.952381
14 KTC 0.793103 0.875
15 AZ1 0.73913 0.64
16 6NA 0.72 0.904762
17 NER 0.71875 0.954545
18 OLA 0.71875 0.954545
19 ELA 0.71875 0.954545
20 VCA 0.666667 0.954545
21 PAM 0.666667 0.954545
22 PML 0.625 0.6
23 3LA 0.606061 0.8
24 LEA 0.6 0.809524
25 MYZ 0.588235 0.909091
26 12H 0.586207 0.615385
27 ODD 0.567568 0.913043
28 BRC 0.566667 0.666667
29 14V 0.555556 0.740741
30 M12 0.545455 0.869565
31 14U 0.542857 0.703704
32 EIC 0.538462 0.913043
33 EOD 0.538462 0.7
34 BUA 0.48 0.666667
35 RCL 0.468085 0.84
36 HXD 0.459459 0.807692
37 56S 0.459459 0.653846
38 ODT 0.452381 0.782609
39 3X1 0.444444 0.818182
40 LNL 0.44186 0.826087
41 CNS 0.435897 0.68
42 6UL 0.435897 0.68
43 5UF 0.432432 0.807692
44 243 0.428571 0.807692
45 GYM 0.418605 0.606061
46 PL3 0.413793 0.75
47 O8N 0.413793 0.75
48 1DO 0.413793 0.75
49 F09 0.413793 0.75
50 OC9 0.413793 0.75
51 DE1 0.413793 0.75
52 T25 0.403846 0.677419
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5C9J; Ligand: STE; Similar sites found: 62
This union binding pocket(no: 1) in the query (biounit: 5c9j.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.005378 0.43505 None
2 4F4P 0SB 0.009523 0.42909 1.8315
3 2CDO GAL AAL GAL AAL GAL AAL 0.0005052 0.4736 2.5
4 5BVE 4VG 0.02033 0.41465 3.0303
5 5U83 ZN8 0.02583 0.40152 3.30189
6 4RW3 TDA 0.001399 0.44427 3.31126
7 1OW4 2AN 0.01107 0.4075 3.87597
8 5AIG VPR 0.01866 0.40048 4
9 5UNJ RJW 0.005958 0.41226 4.0404
10 4M73 M72 0.01455 0.40613 4.0404
11 1YOK P6L 0.01444 0.40422 4.0404
12 4B7P 9UN 0.02559 0.40111 4.0404
13 4FFG 0U8 0.02742 0.40018 4.0404
14 4X8D AVI 0.01829 0.40578 4.25056
15 1NP7 FAD 0.007224 0.4092 4.62633
16 3KP6 SAL 0.002655 0.45244 4.63576
17 1SR7 MOF 0.01291 0.40189 5.05051
18 2QES ADE 0.003402 0.45244 5.36398
19 4INW 1EY 0.008441 0.40186 5.71429
20 1RL4 BL5 0.00576 0.44985 6.06061
21 1YUC EPH 0.008694 0.40427 6.66667
22 4MRP GSH 0.002542 0.46174 7.07071
23 5DQ8 FLF 0.002691 0.42176 7.07071
24 2VGD XYP XYP 0.01608 0.41022 7.07071
25 3V8S 0HD 0.006986 0.40913 7.07071
26 1YRX FMN 0.008564 0.40512 7.07071
27 5EOB 5QQ 0.03072 0.40193 7.07071
28 1YFS ALA 0.02722 0.40081 7.07071
29 5XLY C2E 0.003181 0.42062 8.08081
30 1M13 HYF 0.01178 0.40366 8.08081
31 2XG5 EC2 0.008834 0.42378 8.67052
32 2XG5 EC5 0.008834 0.42378 8.67052
33 1YHM AHD 0.02087 0.4063 9.96441
34 4NAE 1GP 0.01746 0.41392 10.101
35 4URN NOV 0.01623 0.41179 10.101
36 4O4Z N2O 0.03637 0.40186 10.101
37 2GBB CIT 0.01351 0.41602 10.2564
38 4YMU ARG 0.006897 0.43478 11.1111
39 3N7S 3N7 0.01184 0.42617 11.1111
40 2W3L DRO 0.009936 0.42466 11.1111
41 4MG9 27K 0.01176 0.41911 11.1111
42 4MGA 27L 0.02442 0.40948 11.1111
43 4WOE ADP 0.02106 0.40782 11.1111
44 1QCI ADE 0.02056 0.40664 11.1111
45 5E89 TD2 0.005816 0.41273 11.5108
46 3KYQ DPV 0.01623 0.41193 13.0653
47 3I27 SID 0.01996 0.40729 13.1313
48 5UKL SIX 0.008303 0.40515 13.1313
49 1Y0G 8PP 0.008871 0.41991 14.1414
50 3WYJ H78 0.01984 0.4177 14.1414
51 2C3W GLC GLC GLC GLC 0.02504 0.40472 14.1414
52 3TL1 JRO 0.01453 0.4144 14.4654
53 2QJY UQ2 0.02282 0.4043 15.1515
54 1TV5 N8E 0.02662 0.41391 16.1616
55 3OYW TDG 0.005535 0.43588 17.9104
56 3GUZ PAF 0.01403 0.42335 18.1818
57 3VRV YSD 0.02196 0.40585 18.1818
58 1NCQ W11 0.006886 0.40233 18.1818
59 2Y69 CHD 0.00588 0.43611 18.5714
60 5UC9 MYR 0.02326 0.40677 22.2222
61 2VMG MBG 0.01294 0.41931 23.2323
62 5OCA 9QZ 0.0131 0.41967 28.2828
Pocket No.: 2; Query (leader) PDB : 5C9J; Ligand: DAO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5c9j.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5C9J; Ligand: DAO; Similar sites found: 24
This union binding pocket(no: 3) in the query (biounit: 5c9j.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UVC STE 0.01226 0.42007 2.1978
2 3WCA FPS 0.02101 0.40696 5.05051
3 2XMY CDK 0.04735 0.41596 6.06061
4 5MBC FMN 0.007964 0.41267 6.06061
5 1JL0 PUT 0.02055 0.40347 6.06061
6 4DE9 VTP 0.003768 0.44858 7.07071
7 5L7G 6QE 0.008668 0.42016 7.07071
8 2O07 MTA 0.02119 0.40808 7.07071
9 2O07 SPD 0.02371 0.40808 7.07071
10 1LN1 DLP 0.02679 0.40767 7.07071
11 3T03 3T0 0.0078 0.41311 8.08081
12 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 0.006445 0.43808 8.42105
13 2PT9 2MH 0.02802 0.40882 8.54093
14 1XVB BHL 0.03438 0.40811 9.41177
15 5IR4 ZPE 0.01835 0.42519 11.1111
16 3SAO NKN 0.01205 0.40197 11.1111
17 4LSJ LSJ 0.01393 0.40839 11.2403
18 5E7V M7E 0.02776 0.40338 12.1212
19 1ZB6 GST 0.02894 0.40246 12.1212
20 1I7M PUT 0.01932 0.40366 14.9254
21 1J78 VDY 0.01261 0.40073 15.1515
22 2YNC YNC 0.04207 0.40064 15.1515
23 3FRH SAH 0.02095 0.40279 17.1717
24 1X0P FAD 0.003908 0.40727 25.2525
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