Receptor
PDB id Resolution Class Description Source Keywords
4WO4 2.5 Å NON-ENZYME: IMMUNE THE MOLECULAR BASES OF DELTA/ALPHA BETA T CELL-MEDIATED ANTI RECOGNITION. HOMO SAPIENS IMMUNITY IMMUNE SYSTEM
Ref.: THE MOLECULAR BASES OF DELTA / ALPHA BETA T CELL-ME ANTIGEN RECOGNITION. J.EXP.MED. V. 211 2599 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG NAG FUC G:1;
Invalid;
none;
submit data
n/a n/a
NAG NAG FUC BMA E:1;
Invalid;
none;
submit data
n/a n/a
NAG NAG F:1;
Invalid;
none;
submit data
408.404 n/a O=C(N...
JLS A:310;
Valid;
none;
submit data
828.253 C48 H93 N O9 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WO4 2.5 Å NON-ENZYME: IMMUNE THE MOLECULAR BASES OF DELTA/ALPHA BETA T CELL-MEDIATED ANTI RECOGNITION. HOMO SAPIENS IMMUNITY IMMUNE SYSTEM
Ref.: THE MOLECULAR BASES OF DELTA / ALPHA BETA T CELL-ME ANTIGEN RECOGNITION. J.EXP.MED. V. 211 2599 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 4WO4 - JLS C48 H93 N O9 CCCCCCCCCC....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 4WO4 - JLS C48 H93 N O9 CCCCCCCCCC....
2 3RUG Kd = 4.4 uM DB6 C44 H83 N O9 CCCCCCCCCC....
3 3HUJ - AGH C50 H99 N O9 CCCCCCCCCC....
4 3QI9 - PII C42 H81 O13 P CCCCCCCCCC....
5 3SCM - LGN C62 H117 N O18 CCCCCCCCCC....
6 6CXE - EM4 C52 H94 N2 O10 CCCCCCCCCC....
7 6CXF - ELS C51 H92 N2 O10 CCCCCCCCCC....
8 6CX9 - EM4 C52 H94 N2 O10 CCCCCCCCCC....
9 6MJI - JTD C54 H105 N O9 CCCCCCCCCC....
10 6CW9 - 7LM C36 H63 N O9 CCCCCCCC(=....
11 6MJ4 - JTG C53 H103 N O9 CCCCCCCCCC....
12 6MIV - JU1 C61 H113 N O9 CCCCCCCCCC....
13 3QUZ Kd = 39.6 nM QUV C61 H107 N3 O9 CCCCCCCCCC....
14 6MJA - JTJ C58 H107 N O9 CCCCCCCCCC....
15 6MJ6 - JTM C57 H104 Cl N O9 CCCCCCCCCC....
16 6CX5 - FJM C36 H62 N2 O10 CCCCCCCC(=....
17 3QUY Kd = 187 nM QUY C57 H104 N2 O9 CCCCCCCCCC....
18 6MJJ - JU4 C57 H103 Cl2 N O9 CCCCCCCCCC....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 4WO4 - JLS C48 H93 N O9 CCCCCCCCCC....
2 6CUG - CUY C42 H84 O2 CCCCCCCCCC....
3 3RUG Kd = 4.4 uM DB6 C44 H83 N O9 CCCCCCCCCC....
4 3HUJ - AGH C50 H99 N O9 CCCCCCCCCC....
5 3QI9 - PII C42 H81 O13 P CCCCCCCCCC....
6 3SCM - LGN C62 H117 N O18 CCCCCCCCCC....
7 6CXE - EM4 C52 H94 N2 O10 CCCCCCCCCC....
8 6CXF - ELS C51 H92 N2 O10 CCCCCCCCCC....
9 6CX9 - EM4 C52 H94 N2 O10 CCCCCCCCCC....
10 6MJI - JTD C54 H105 N O9 CCCCCCCCCC....
11 6CW9 - 7LM C36 H63 N O9 CCCCCCCC(=....
12 6MJ4 - JTG C53 H103 N O9 CCCCCCCCCC....
13 6MIV - JU1 C61 H113 N O9 CCCCCCCCCC....
14 3QUZ Kd = 39.6 nM QUV C61 H107 N3 O9 CCCCCCCCCC....
15 6MJA - JTJ C58 H107 N O9 CCCCCCCCCC....
16 6MJ6 - JTM C57 H104 Cl N O9 CCCCCCCCCC....
17 6CX5 - FJM C36 H62 N2 O10 CCCCCCCC(=....
18 3QUY Kd = 187 nM QUY C57 H104 N2 O9 CCCCCCCCCC....
19 6MJJ - JU4 C57 H103 Cl2 N O9 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: JLS; Similar ligands found: 51
No: Ligand ECFP6 Tc MDL keys Tc
1 JLS 1 1
2 DB6 0.897727 1
3 F61 0.8875 0.981481
4 AGH 0.8875 0.981481
5 0SH 0.8875 0.981481
6 PBS 0.8875 0.981481
7 FEE 0.841463 0.981481
8 GM3 0.752941 0.962963
9 03F 0.733333 0.963636
10 C1Q 0.717172 0.912281
11 7LM 0.717172 0.912281
12 C8F 0.717172 0.852459
13 C8P 0.717172 0.912281
14 C6Q 0.707071 0.912281
15 JTG 0.677083 0.981818
16 JTD 0.653061 0.963636
17 ELS 0.626168 0.868852
18 JTJ 0.609524 0.929825
19 JTM 0.603774 0.868852
20 GAL SPH NER 0.602041 0.910714
21 EM4 0.598214 0.866667
22 FJM 0.598214 0.866667
23 JU1 0.598131 0.883333
24 7LP 0.589286 0.866667
25 JU4 0.587156 0.854839
26 BGC 18C GAL 0.586538 0.929825
27 QUV 0.568965 0.779412
28 CIS 0.567308 0.726027
29 QUY 0.550459 0.868852
30 IGC 0.544643 0.929825
31 LGN 0.544643 0.929825
32 GSL 0.541667 0.877193
33 EIS 0.538462 0.726027
34 SLF 0.538462 0.726027
35 1O2 0.534653 0.781818
36 3TF 0.529412 0.781818
37 GAL SPH EIC 0.504587 0.894737
38 1L2 0.495413 0.781818
39 0SG 0.464286 0.712329
40 GGD 0.448276 0.754386
41 SFT 0.447368 0.726027
42 LAT SPH OCA 0.447368 0.864407
43 LAT SPH DAO 0.432432 0.862069
44 LAT SPH OLA 0.432432 0.862069
45 DGD 0.418182 0.736842
46 BOG 0.413793 0.740741
47 BNG 0.413793 0.740741
48 HSJ 0.413793 0.740741
49 KGM 0.402299 0.740741
50 B7G 0.402299 0.740741
51 BGC 18C GAL SIA 0.401361 0.870968
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WO4; Ligand: JLS; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 4wo4.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA 11.3402
2 1NU4 MLA 11.3402
3 1NU4 MLA 11.3402
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