Receptor
PDB id Resolution Class Description Source Keywords
4F7E 2.4 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF BOVINE CD1D WITH BOUND C16:0-ALPHA-GALA CERAMIDE BOS TAURUS PROTEIN-GLYCOLIPID COMPLEX MHC-FOLD IG-FOLD ANTIGEN PRESETCR MEMBRANE IMMUNE SYSTEM
Ref.: CRYSTAL STRUCTURES OF BOVINE CD1D REVEAL ALTERED αGALCER PRESENTATION AND A RESTRICTED A' POCKE TO BIND LONG-CHAIN GLYCOLIPIDS. PLOS ONE V. 7 47989 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
0SH A:301;
Valid;
none;
submit data
718.057 C40 H79 N O9 CCCCC...
NAG A:304;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG A:302;
Invalid;
none;
submit data
408.404 n/a O=C(N...
SO4 B:101;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4F7E 2.4 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF BOVINE CD1D WITH BOUND C16:0-ALPHA-GALA CERAMIDE BOS TAURUS PROTEIN-GLYCOLIPID COMPLEX MHC-FOLD IG-FOLD ANTIGEN PRESETCR MEMBRANE IMMUNE SYSTEM
Ref.: CRYSTAL STRUCTURES OF BOVINE CD1D REVEAL ALTERED αGALCER PRESENTATION AND A RESTRICTED A' POCKE TO BIND LONG-CHAIN GLYCOLIPIDS. PLOS ONE V. 7 47989 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 4F7E - 0SH C40 H79 N O9 CCCCCCCCCC....
70% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 3GMM - PLM C16 H32 O2 CCCCCCCCCC....
2 3G08 Kd = 6.843 nM FEE C39 H77 N O9 CCCCCCCCCC....
3 3MA7 - CD4 C65 H126 O17 P2 CCCCCCCCCC....
4 1Z5L - PBS C32 H63 N O9 CCCCCCCCCC....
5 5TW5 - PLM C16 H32 O2 CCCCCCCCCC....
6 6CYW - FO4 C47 H94 N2 O6 P CCCCCCCCCC....
7 3ILQ Kd = 6.2 uM 1O2 C43 H80 O10 CCCCCCCCCC....
8 3GMR - PLM C16 H32 O2 CCCCCCCCCC....
9 3T1F - 3TF C43 H80 O10 CCCCCCCCCC....
10 3GMQ - PLM C16 H32 O2 CCCCCCCCCC....
11 6BMH - F61 C35 H69 N O9 CCCCCCCCCC....
12 6OJP - 7LP C34 H58 N2 O10 CCCCCCCC(=....
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 6BMK - F57 C31 H61 O8 P CCCCCCCCCC....
21 3ILP - 1L2 C45 H80 O10 CCCCCCCC/C....
22 3GMO - PLM C16 H32 O2 CCCCCCCCCC....
23 2FIK - PLM C16 H32 O2 CCCCCCCCCC....
24 4F7E - 0SH C40 H79 N O9 CCCCCCCCCC....
50% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 5WKE - P50 C40 H76 N O9 P CCCCCCCCCC....
2 1GZQ - PII C42 H81 O13 P CCCCCCCCCC....
3 6D64 - POV C42 H82 N O8 P CCCCCCCCCC....
4 5L2J - 70E C42 H82 O8 CCCCCCCCCC....
5 5WL1 - D3D C40 H77 O10 P CCCCCCCCCC....
6 5WKG - CUY C42 H84 O2 CCCCCCCCCC....
7 2H26 - 6UL C40 H80 O2 CCCCCCCCCC....
8 3GMM - PLM C16 H32 O2 CCCCCCCCCC....
9 3G08 Kd = 6.843 nM FEE C39 H77 N O9 CCCCCCCCCC....
10 3MA7 - CD4 C65 H126 O17 P2 CCCCCCCCCC....
11 1Z5L - PBS C32 H63 N O9 CCCCCCCCCC....
12 5TW5 - PLM C16 H32 O2 CCCCCCCCCC....
13 6CYW - FO4 C47 H94 N2 O6 P CCCCCCCCCC....
14 3ILQ Kd = 6.2 uM 1O2 C43 H80 O10 CCCCCCCCCC....
15 3GMR - PLM C16 H32 O2 CCCCCCCCCC....
16 3T1F - 3TF C43 H80 O10 CCCCCCCCCC....
17 3GMQ - PLM C16 H32 O2 CCCCCCCCCC....
18 6BMH - F61 C35 H69 N O9 CCCCCCCCCC....
19 6OJP - 7LP C34 H58 N2 O10 CCCCCCCC(=....
20 2AKR - CIS C48 H91 N O11 S CCCCCCCCCC....
21 3GMP - PBS C32 H63 N O9 CCCCCCCCCC....
22 3AU1 - ERA BGC GAL n/a n/a
23 3GMN - PLM C16 H32 O2 CCCCCCCCCC....
24 5TW2 - 7LP C34 H58 N2 O10 CCCCCCCC(=....
25 3GML - PLM C16 H32 O2 CCCCCCCCCC....
26 2Q7Y - IGC C44 H81 N O18 CCCCCCCCCC....
27 6BMK - F57 C31 H61 O8 P CCCCCCCCCC....
28 3ILP - 1L2 C45 H80 O10 CCCCCCCC/C....
29 3GMO - PLM C16 H32 O2 CCCCCCCCCC....
30 2FIK - PLM C16 H32 O2 CCCCCCCCCC....
31 1ONQ - SLF C42 H81 N O11 S CCCCCCCCCC....
32 4X6E - 42H C26 H53 N O7 P CCCCCCCC/C....
33 4X6F - 3XU C47 H94 N2 O6 P CCCCCCCCCC....
34 4F7E - 0SH C40 H79 N O9 CCCCCCCCCC....
35 5C9J - STE C18 H36 O2 CCCCCCCCCC....
36 3L9R - L9Q C41 H80 N O8 P CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0SH; Similar ligands found: 58
No: Ligand ECFP6 Tc MDL keys Tc
1 AGH 1 1
2 0SH 1 1
3 F61 1 1
4 PBS 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 C8F 0.788889 0.866667
10 C8P 0.788889 0.928571
11 7LM 0.788889 0.928571
12 C1Q 0.788889 0.928571
13 C6Q 0.777778 0.928571
14 JTG 0.727273 0.963636
15 JTD 0.719101 0.981481
16 ELS 0.683673 0.883333
17 JTJ 0.666667 0.946429
18 JTM 0.659794 0.883333
19 JU1 0.653061 0.898305
20 EM4 0.650485 0.881356
21 FJM 0.650485 0.881356
22 7LP 0.640777 0.881356
23 JU4 0.64 0.868852
24 03F 0.633333 0.945455
25 QUV 0.616822 0.791045
26 QUY 0.6 0.883333
27 GSL 0.579545 0.892857
28 BGC 18C GAL 0.544554 0.912281
29 GAL SPH NER 0.510204 0.892857
30 LGN 0.504587 0.912281
31 IGC 0.504587 0.912281
32 EIS 0.49505 0.712329
33 SLF 0.49505 0.712329
34 CIS 0.480769 0.712329
35 LAT SPH DAO 0.470588 0.877193
36 LAT SPH OLA 0.470588 0.877193
37 BOG 0.461538 0.754717
38 BNG 0.461538 0.754717
39 HSJ 0.461538 0.754717
40 DGD 0.455446 0.75
41 B7G 0.448718 0.754717
42 KGM 0.448718 0.754717
43 1O2 0.445545 0.763636
44 3TF 0.441176 0.763636
45 GLC HEX 0.435897 0.735849
46 JZR 0.435897 0.735849
47 BHG 0.435897 0.735849
48 GAL SPH EIC 0.435185 0.877193
49 0SG 0.422018 0.69863
50 XNS 0.413793 0.722222
51 DR4 0.413793 0.722222
52 T6D 0.413043 0.745455
53 1L2 0.412844 0.763636
54 LAT SPH OCA 0.405405 0.847458
55 SFT 0.405405 0.712329
56 AFO 0.405063 0.690909
57 SER MAN 0.402439 0.678571
58 CQX 0.402299 0.740741
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4F7E; Ligand: 0SH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4f7e.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
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