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 A:307;
Invalid;
none;
submit data n/a n/a n/a n/a
NAG NAG FUC BMA A:301;
Invalid;
none;
submit data n/a n/a n/a n/a
NAG NAG A:305;
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 199 families.
1 4WO4 - JLS C48 H93 N O9 CCCCCCCCCC....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 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 3QUZ Kd = 39.6 nM QUV C61 H107 N3 O9 CCCCCCCCCC....
7 3QUY Kd = 187 nM QUY C57 H104 N2 O9 CCCCCCCCCC....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 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 3QUZ Kd = 39.6 nM QUV C61 H107 N3 O9 CCCCCCCCCC....
7 3QUY Kd = 187 nM QUY C57 H104 N2 O9 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: JLS; Similar ligands found: 41
No: Ligand ECFP6 Tc MDL keys Tc
1 JLS 1 1
2 DB6 0.897727 1
3 0SH 0.8875 0.981481
4 PBS 0.8875 0.981481
5 AGH 0.8875 0.981481
6 FEE 0.841463 0.981481
7 GM3 0.752941 0.962963
8 03F 0.733333 0.963636
9 C8F 0.717172 0.852459
10 7LM 0.717172 0.912281
11 C1Q 0.717172 0.912281
12 C8P 0.717172 0.912281
13 C6Q 0.707071 0.912281
14 GAL SPH NER 0.602041 0.910714
15 7LP 0.589286 0.866667
16 BGC 18C GAL 0.586538 0.929825
17 QUV 0.568965 0.779412
18 CIS 0.567308 0.726027
19 QUY 0.550459 0.868852
20 IGC 0.544643 0.929825
21 LGN 0.544643 0.929825
22 GSL 0.541667 0.877193
23 SLF 0.538462 0.726027
24 EIS 0.538462 0.726027
25 1O2 0.534653 0.781818
26 3TF 0.529412 0.781818
27 GAL SPH EIC 0.504587 0.894737
28 1L2 0.495413 0.781818
29 0SG 0.464286 0.712329
30 GGD 0.448276 0.754386
31 SFT 0.447368 0.726027
32 LAT SPH OCA 0.447368 0.864407
33 LAT SPH OLA 0.432432 0.862069
34 LAT SPH DAO 0.432432 0.862069
35 DGD 0.418182 0.736842
36 BNG 0.413793 0.740741
37 BOG 0.413793 0.740741
38 HSJ 0.413793 0.740741
39 KGM 0.402299 0.740741
40 B7G 0.402299 0.740741
41 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: 48
This union binding pocket(no: 1) in the query (biounit: 4wo4.bio1) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZJX BOG 0.03736 0.41729 3.26531
2 4DXD 9PC 0.01214 0.41171 4.79798
3 1IIU RTL 0.01311 0.40728 5
4 5AIG VPR 0.04687 0.4019 5.6
5 2CB8 MYA 0.01938 0.43412 5.74713
6 3JUQ AJD 0.007068 0.41637 6
7 3JUQ AKD 0.008798 0.40936 6
8 3LDW ZOL 0.00694 0.40334 6.12245
9 2OVD DAO 0.04131 0.41453 6.59341
10 1OI6 TMP 0.04209 0.40752 7
11 1Z03 OCH 0.04336 0.41106 7.66423
12 1K2V DEF 0.04887 0.40093 7.7551
13 1KDK DHT 0.00473 0.42407 7.9096
14 3TDC 0EU 0.02956 0.45361 8.0292
15 1ZOY UQ1 0.03933 0.41468 8.33333
16 3QCQ 3Q0 0.007545 0.40548 8.69565
17 2HJ3 FAD 0.01714 0.40202 8.8
18 2VWA PTY 0.02338 0.43192 8.91089
19 5DCH 1YO 0.02482 0.42615 9
20 3B6R ADP 0.01414 0.41815 9.48905
21 2GMH UQ5 0.005612 0.42079 10
22 1NF8 BOG 0.0002862 0.54288 10.1449
23 3SHR CMP 0.01161 0.43374 10.5839
24 1XM4 PIL 0.009947 0.43315 11
25 3W54 RNB 0.009678 0.42271 11.1111
26 1SDW IYT 0.02253 0.415 11.6788
27 3OKI OKI 0.01106 0.41357 12
28 2C1Q BTN 0.01229 0.41774 12.6984
29 3WDX BGC BGC GLC 0.006471 0.42427 13
30 4OFG PCG 0.02153 0.41601 13
31 2XG5 EC2 0.007322 0.44791 13.8728
32 2XG5 EC5 0.007322 0.44791 13.8728
33 1W6P NDG GAL 0.02714 0.41292 14.1791
34 1TV5 N8E 0.001009 0.50053 16
35 3RGZ BLD 0.02078 0.41328 17
36 2ZHL NAG GAL GAL NAG 0.003568 0.4558 18
37 1J78 VDY 0.03297 0.4137 18.7755
38 2NPA MMB 0.01253 0.40816 19
39 1EPB REA 0.02142 0.40931 20
40 4CCN OGA 0.04637 0.4092 20
41 4KU7 PCG 0.03599 0.40453 21.5686
42 1LFO OLA 0.003086 0.44261 22
43 3KYG 5GP 5GP 0.00007861 0.51696 25
44 5LX9 OLB 0.004695 0.44551 25.1208
45 2Y69 CHD 0.01443 0.43948 26.25
46 1DZK PRZ 0.00571 0.43737 28.6624
47 4JH6 FCN 0.03113 0.41504 30.4348
48 5NBW 8SK 0.01805 0.41994 46.2617
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