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 199 families.
1 4F7E - 0SH C40 H79 N O9 CCCCCCCCCC....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 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 3ILQ Kd = 6.2 uM 1O2 C43 H80 O10 CCCCCCCCCC....
7 3GMR - PLM C16 H32 O2 CCCCCCCCCC....
8 3T1F - 3TF C43 H80 O10 CCCCCCCCCC....
9 3GMQ - PLM C16 H32 O2 CCCCCCCCCC....
10 2AKR - CIS C48 H91 N O11 S CCCCCCCCCC....
11 3GMP - PBS C32 H63 N O9 CCCCCCCCCC....
12 3AU1 - ERA BGC GAL n/a n/a
13 3GMN - PLM C16 H32 O2 CCCCCCCCCC....
14 5TW2 - 7LP C34 H58 N2 O10 CCCCCCCC(=....
15 3GML - PLM C16 H32 O2 CCCCCCCCCC....
16 2Q7Y - IGC C44 H81 N O18 CCCCCCCCCC....
17 3ILP - 1L2 C45 H80 O10 CCCCCCCC/C....
18 3GMO - PLM C16 H32 O2 CCCCCCCCCC....
19 2FIK - PLM C16 H32 O2 CCCCCCCCCC....
20 4F7E - 0SH C40 H79 N O9 CCCCCCCCCC....
50% Homology Family (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 1GZQ - PII C42 H81 O13 P CCCCCCCCCC....
2 5L2J - 70E C42 H82 O8 CCCCCCCCCC....
3 2H26 - 6UL C40 H80 O2 CCCCCCCCCC....
4 3GMM - PLM C16 H32 O2 CCCCCCCCCC....
5 3G08 Kd = 6.843 nM FEE C39 H77 N O9 CCCCCCCCCC....
6 3MA7 - CD4 C65 H126 O17 P2 CCCCCCCCCC....
7 1Z5L - PBS C32 H63 N O9 CCCCCCCCCC....
8 5TW5 - PLM C16 H32 O2 CCCCCCCCCC....
9 3ILQ Kd = 6.2 uM 1O2 C43 H80 O10 CCCCCCCCCC....
10 3GMR - PLM C16 H32 O2 CCCCCCCCCC....
11 3T1F - 3TF C43 H80 O10 CCCCCCCCCC....
12 3GMQ - PLM C16 H32 O2 CCCCCCCCCC....
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 3ILP - 1L2 C45 H80 O10 CCCCCCCC/C....
21 3GMO - PLM C16 H32 O2 CCCCCCCCCC....
22 2FIK - PLM C16 H32 O2 CCCCCCCCCC....
23 1ONQ - SLF C42 H81 N O11 S CCCCCCCCCC....
24 4X6E - 42H C26 H53 N O7 P CCCCCCCC/C....
25 4X6F - 3XU C47 H94 N2 O6 P CCCCCCCCCC....
26 4F7E - 0SH C40 H79 N O9 CCCCCCCCCC....
27 5C9J - STE C18 H36 O2 CCCCCCCCCC....
28 3L9R - L9Q C41 H80 N O8 P CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0SH; Similar ligands found: 46
No: Ligand ECFP6 Tc MDL keys Tc
1 AGH 1 1
2 PBS 1 1
3 0SH 1 1
4 FEE 0.945205 1
5 JLS 0.8875 0.981481
6 GM3 0.818182 0.981132
7 DB6 0.816092 0.981481
8 C8F 0.788889 0.866667
9 C8P 0.788889 0.928571
10 7LM 0.788889 0.928571
11 C1Q 0.788889 0.928571
12 C6Q 0.777778 0.928571
13 7LP 0.640777 0.881356
14 03F 0.633333 0.945455
15 QUV 0.616822 0.791045
16 QUY 0.6 0.883333
17 GSL 0.579545 0.892857
18 BGC 18C GAL 0.544554 0.912281
19 GAL SPH NER 0.510204 0.892857
20 IGC 0.504587 0.912281
21 LGN 0.504587 0.912281
22 EIS 0.49505 0.712329
23 SLF 0.49505 0.712329
24 CIS 0.480769 0.712329
25 LAT SPH OLA 0.470588 0.877193
26 LAT SPH DAO 0.470588 0.877193
27 BOG 0.461538 0.754717
28 BNG 0.461538 0.754717
29 HSJ 0.461538 0.754717
30 DGD 0.455446 0.75
31 B7G 0.448718 0.754717
32 KGM 0.448718 0.754717
33 1O2 0.445545 0.763636
34 3TF 0.441176 0.763636
35 GLC HEX 0.435897 0.735849
36 HEX GLC 0.435897 0.735849
37 BHG 0.435897 0.735849
38 JZR 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 LAT SPH OCA 0.405405 0.847458
45 SFT 0.405405 0.712329
46 AFO 0.405063 0.690909
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4F7E; Ligand: 0SH; Similar sites found: 49
This union binding pocket(no: 1) in the query (biounit: 4f7e.bio1) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WVW SLT 0.0394 0.40384 2.77778
2 5FUI APY 0.00007332 0.57322 3.0303
3 5UC9 MYR 0.0475 0.40421 3.53982
4 5XNA SHV 0.027 0.41991 3.62319
5 4XBT 3ZQ 0.02864 0.40872 3.87097
6 5AIG VPR 0.01237 0.43557 4
7 2DUR MAN MAN 0.02962 0.41286 5.10204
8 1GNI OLA 0.04744 0.40091 5.10204
9 1W6P NDG GAL 0.0236 0.41284 5.97015
10 3NZ1 3NY 0.02879 0.41773 6.00707
11 4UCC ZKW 0.03918 0.41571 6.00858
12 5V4R MGT 0.007319 0.46362 6.12245
13 4WCX MET 0.008569 0.45163 6.12245
14 1Y7P RIP 0.0009559 0.42707 6.12245
15 5M6N 7H9 0.02604 0.42457 6.77966
16 5E58 CPZ 0.03328 0.41046 7.06714
17 5UNJ RJW 0.01065 0.42319 7.14286
18 5KEW 6SB 0.003854 0.46774 7.63889
19 4OFG PCG 0.03161 0.40652 7.63889
20 5E7G XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.005763 0.46499 8.16327
21 5HCN DAO 0.005487 0.45938 8.16327
22 2ZHL NAG GAL GAL NAG 0.004464 0.44981 8.16327
23 5TVF CGQ 0.03698 0.40302 8.23529
24 5LUN OGA 0.00654 0.44572 8.83392
25 5JDA AMP 0.01095 0.44615 9.18367
26 5C3R AKG 0.02732 0.4032 9.18367
27 5C3R HMU 0.02732 0.4032 9.18367
28 5K53 STE 0.002098 0.44558 9.54198
29 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.00837 0.42135 9.73451
30 4XT2 43L 0.005892 0.41589 9.91736
31 1YRX FMN 0.01273 0.41941 10.2041
32 4D4U FUC GAL NDG FUC 0.03065 0.41073 10.2041
33 1OJJ GLC GAL 0.0371 0.41001 10.2041
34 5IKR ID8 0.03149 0.40661 10.2041
35 4XCP PLM 0.02373 0.42304 11.2245
36 5T96 79J 0.03429 0.41739 11.2245
37 5E89 TD2 0.01426 0.41701 11.2245
38 3RV5 DXC 0.0006173 0.43491 11.236
39 5T7I LAT NAG GAL 0.007346 0.45356 14.2857
40 4XMF HSM 0.003746 0.43479 15.3061
41 2XG5 EC2 0.02172 0.41901 15.6069
42 5FWJ MMK 0.01988 0.42457 16.3265
43 4WOE ADP 0.01561 0.43738 19.3878
44 5XLY C2E 0.0001363 0.50961 24.0602
45 5N2D 8J8 0.007297 0.42413 27.7778
46 5OCA 9QZ 0.01537 0.44277 28.5714
47 5N2F 8HW 0.004928 0.42225 32.2581
48 5LWY OLB 0.02435 0.4089 33.6134
49 4S1D 41M 0.03282 0.41686 36.7347
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