Receptor
PDB id Resolution Class Description Source Keywords
3HUJ 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN CD1D-ALPHA-GALACTOSYLCERAMIDE IN WITH SEMI-INVARIANT NKT CELL RECEPTOR HOMO SAPIENS CD1D NKT T CELL RECEPTOR ALPHA-GALACTOSYLCERAMIDE PROTEINCOMPLEX CELL MEMBRANE DISULFIDE BOND ENDOSOME GLYCOPROTHOST-VIRUS INTERACTION IMMUNE RESPONSE IMMUNOGLOBULIN DOMINNATE IMMUNITY LYSOSOME MEMBRANE TRANSMEMBRANE DISEASEMUTATION GLYCATION MHC I PYRROLIDONE CARBOXYLIC ACID SEIMMUNE SYSTEM
Ref.: DIFFERENTIAL RECOGNITION OF CD1D-ALPHA-GALACTOSYL C BY THE V BETA 8.2 AND V BETA 7 SEMI-INVARIANT NKT T RECEPTORS IMMUNITY V. 31 47 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AGH A:3000;
C:3000;
Valid;
Valid;
none;
none;
submit data
858.322 C50 H99 N O9 CCCCC...
MG H:1000;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
NAG A:2000;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NDG BMA C:1000;
Invalid;
none;
submit data
570.545 n/a O=C(N...
NDG C:2000;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NDG BMA A:1000;
Invalid;
none;
submit data n/a n/a n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HUJ 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF HUMAN CD1D-ALPHA-GALACTOSYLCERAMIDE IN WITH SEMI-INVARIANT NKT CELL RECEPTOR HOMO SAPIENS CD1D NKT T CELL RECEPTOR ALPHA-GALACTOSYLCERAMIDE PROTEINCOMPLEX CELL MEMBRANE DISULFIDE BOND ENDOSOME GLYCOPROTHOST-VIRUS INTERACTION IMMUNE RESPONSE IMMUNOGLOBULIN DOMINNATE IMMUNITY LYSOSOME MEMBRANE TRANSMEMBRANE DISEASEMUTATION GLYCATION MHC I PYRROLIDONE CARBOXYLIC ACID SEIMMUNE SYSTEM
Ref.: DIFFERENTIAL RECOGNITION OF CD1D-ALPHA-GALACTOSYL C BY THE V BETA 8.2 AND V BETA 7 SEMI-INVARIANT NKT T RECEPTORS IMMUNITY V. 31 47 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3HUJ - AGH C50 H99 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 62 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 42 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: AGH; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 PBS 1 1
2 0SH 1 1
3 F61 1 1
4 AGH 1 1
5 FEE 0.945205 1
6 JLS 0.8875 0.981481
7 GM3 0.818182 0.981132
8 DB6 0.816092 0.981481
9 C1Q 0.788889 0.928571
10 C8P 0.788889 0.928571
11 7LM 0.788889 0.928571
12 C8F 0.788889 0.866667
13 C6Q 0.777778 0.928571
14 7LP 0.640777 0.881356
15 03F 0.633333 0.945455
16 QUV 0.616822 0.791045
17 QUY 0.6 0.883333
18 GSL 0.579545 0.892857
19 BGC 18C GAL 0.544554 0.912281
20 GAL SPH NER 0.510204 0.892857
21 IGC 0.504587 0.912281
22 LGN 0.504587 0.912281
23 SLF 0.49505 0.712329
24 EIS 0.49505 0.712329
25 CIS 0.480769 0.712329
26 LAT SPH DAO 0.470588 0.877193
27 LAT SPH OLA 0.470588 0.877193
28 HSJ 0.461538 0.754717
29 BNG 0.461538 0.754717
30 BOG 0.461538 0.754717
31 DGD 0.455446 0.75
32 KGM 0.448718 0.754717
33 B7G 0.448718 0.754717
34 1O2 0.445545 0.763636
35 3TF 0.441176 0.763636
36 JZR 0.435897 0.735849
37 GLC HEX 0.435897 0.735849
38 BHG 0.435897 0.735849
39 GAL SPH EIC 0.435185 0.877193
40 0SG 0.422018 0.69863
41 XNS 0.413793 0.722222
42 DR4 0.413793 0.722222
43 1L2 0.412844 0.763636
44 SFT 0.405405 0.712329
45 LAT SPH OCA 0.405405 0.847458
46 AFO 0.405063 0.690909
47 SER MAN 0.402439 0.678571
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HUJ; Ligand: AGH; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 3huj.bio1) has 46 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA 11.3402
Pocket No.: 2; Query (leader) PDB : 3HUJ; Ligand: AGH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3huj.bio2) has 48 residues
No: Leader PDB Ligand Sequence Similarity
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