Receptor
PDB id Resolution Class Description Source Keywords
3QUZ 2.3 Å NON-ENZYME: IMMUNE STRUCTURE OF THE MOUSE CD1D-NU-ALPHA-GALCER-INKT TCR COMPLEX MUS MUSCULUS ANTIGEN PRESENTATION GLYCOLIPID NKT CELLS IMMUNE SYSTEM
Ref.: GALACTOSE-MODIFIED INKT CELL AGONISTS STABILIZED BY INDUCED FIT OF CD1D PREVENT TUMOUR METASTASIS. EMBO J. V. 30 2294 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:500;
A:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG FUC A:511;
Part of Protein;
none;
submit data n/a n/a n/a n/a
QUV A:286;
Valid;
none;
Kd = 39.6 nM
1026.52 C61 H107 N3 O9 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QUZ 2.3 Å NON-ENZYME: IMMUNE STRUCTURE OF THE MOUSE CD1D-NU-ALPHA-GALCER-INKT TCR COMPLEX MUS MUSCULUS ANTIGEN PRESENTATION GLYCOLIPID NKT CELLS IMMUNE SYSTEM
Ref.: GALACTOSE-MODIFIED INKT CELL AGONISTS STABILIZED BY INDUCED FIT OF CD1D PREVENT TUMOUR METASTASIS. EMBO J. V. 30 2294 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 3QUZ Kd = 39.6 nM QUV C61 H107 N3 O9 CCCCCCCCCC....
2 3QUY Kd = 187 nM QUY C57 H104 N2 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: QUV; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 QUV 1 1
2 AGH 0.616822 0.791045
3 PBS 0.616822 0.791045
4 0SH 0.616822 0.791045
5 C8P 0.6 0.820895
6 7LM 0.6 0.820895
7 C1Q 0.6 0.820895
8 C6Q 0.591667 0.820895
9 FEE 0.587156 0.791045
10 C8F 0.57377 0.774648
11 JLS 0.568965 0.779412
12 DB6 0.536585 0.779412
13 QUY 0.528 0.867647
14 7LP 0.526718 0.865672
15 GM3 0.513274 0.776119
16 GSL 0.428571 0.764706
17 03F 0.412698 0.779412
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QUZ; Ligand: QUV; Similar sites found: 64
This union binding pocket(no: 1) in the query (biounit: 3quz.bio1) has 50 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3SQP 3J8 0.01557 0.44741 5.05051
2 5AHS COA 0.0493 0.40221 5.26316
3 4IE6 UN9 0.0126 0.40145 5.80913
4 3RET SAL 0.02938 0.41387 5.94059
5 5V4R MGT 0.004576 0.48426 6.06061
6 4XPL ACO 0.02611 0.41025 6.13497
7 4U0W 16G 0.01589 0.42089 6.31579
8 5T7I LAT NAG GAL 0.001148 0.51054 6.45161
9 5C3R HMU 0.03106 0.40651 7.07071
10 5C3R AKG 0.03106 0.40651 7.07071
11 4DW4 U5P 0.03562 0.40954 7.18563
12 5DG2 GAL GLC 0.0007795 0.53558 7.40741
13 5KEW 6SB 0.04294 0.41922 7.44681
14 4HBM 0Y7 0.02169 0.41737 7.5
15 5CYV WCA 0.005374 0.42775 7.53425
16 5LUN OGA 0.03932 0.42139 8.08081
17 2YJD YJD 0.02671 0.4128 8.08081
18 1JL0 PUT 0.04378 0.40273 8.08081
19 4ZU4 4TG 0.02605 0.41335 8.10811
20 5HCN DAO 0.02105 0.43675 8.13397
21 5DXE EST 0.02824 0.41476 8.13397
22 1H4H XYP XYS XYP 0.02203 0.41703 8.61244
23 5E89 TD2 0.009524 0.43531 8.63309
24 4WVW SLT 0.02585 0.43158 9.02778
25 1YRX FMN 0.002292 0.46622 9.09091
26 5C5T AKG 0.04144 0.41627 9.09091
27 5K7H IVC 0.02772 0.40072 9.09091
28 5B25 4QJ 0.02496 0.41429 9.12863
29 4D4U FUC GAL 0.01013 0.45366 9.54357
30 4D4U FUC GAL NDG FUC 0.02738 0.42242 9.54357
31 1EPB REA 0.04398 0.40182 10.101
32 1TMX HGX 0.01288 0.41623 10.3734
33 4OAS 2SW 0.03535 0.40094 10.4167
34 5UC9 MYR 0.0473 0.41307 11.1111
35 5XLY C2E 0.01818 0.41801 11.2782
36 1XM4 PIL 0.02559 0.42038 11.5789
37 5BVT PAM 0.01639 0.41418 11.9403
38 5ICK FEZ 0.02185 0.4111 11.9617
39 5MN0 A8S 0.01981 0.41935 13.1313
40 5K53 STE 0.002041 0.45686 13.278
41 5IKR ID8 0.03963 0.41034 13.278
42 5H9Q TD2 0.00009078 0.59729 13.5484
43 3SHZ 5CO 0.0231 0.42639 14.1414
44 5M77 7K2 7K3 0.04358 0.40815 14.1414
45 4QVX 3CQ 0.02695 0.40128 14.1414
46 5XNA SHV 0.04899 0.40975 14.4928
47 3W54 RNB 0.01841 0.41775 15.1515
48 2YMZ LAT 0.001075 0.51787 16.1538
49 2ZHL NAG GAL GAL NAG 0.002221 0.47584 16.1616
50 4UCC ZKW 0.01734 0.45383 16.1616
51 5VRH OLB 0.03116 0.42945 16.1616
52 4J6C STR 0.02977 0.42422 16.1826
53 3WDX BGC BGC GLC 0.01326 0.41854 16.1826
54 5OO5 UUA 0.02412 0.41504 16.9355
55 4DK7 0KS 0.01815 0.415 17.1717
56 4V1T ADP 0.0278 0.4089 17.1875
57 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.003643 0.44856 17.6991
58 4O1Z MXM 0.01246 0.4169 22.8216
59 5LX9 OLB 0.005262 0.45215 22.9665
60 1W6P NDG GAL 0.02555 0.41458 23.1343
61 3RY9 1CA 0.03814 0.40208 24.2424
62 2C1Q BTN 0.03171 0.40606 29.3651
63 5LWY OLB 0.007245 0.44506 47.6636
64 5NBW 8SK 0.03103 0.41597 48.1308
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