Receptor
PDB id Resolution Class Description Source Keywords
2VLK 2.5 Å NON-ENZYME: IMMUNE THE STRUCTURAL DYNAMICS AND ENERGETICS OF AN IMMUNODOMINANT T-CELL RECEPTOR ARE PROGRAMMED BY ITS VBETA DOMAIN HOMO SAPIENS IMMUNE SYSTEM GLYCOPROTEIN TRANSMEMBRANE IMMUNE SYSTEM/RECEPTOR/COMPLEX IMMUNOGLOBULIN DOMAIN HOST-VIRUS INTERACTION PYRROLIDONE CARBOXYLIC ACID IMMUNE RESPONSE IMMUNODOMINANCE DISEASE MUTATION MEMBRANE SECRETED RECEGLYCATION TCR FLU MHC MHC I T-CELL COMPLEX
Ref.: THE STRUCTURAL DYNAMICS AND ENERGETICS OF AN IMMUNO T-CELL RECEPTOR ARE PROGRAMMED BY ITS VBETA DOMAIN IMMUNITY V. 28 171 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLY ILE LEU GLY PHE VAL PHE THR LEU C:1;
Valid;
none;
submit data
951.2 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OGA 1.4 Å NON-ENZYME: IMMUNE A STRUCTURAL BASIS FOR IMMUNODOMINANT HUMAN T-CELL RECEPTOR RECOGNITION. HOMO SAPIENS IMMUNE SYSTEM/RECEPTOR IMMUNE SYSTEM/RECEPTOR/COMPLEX TCR MHC IMMUNODOMINANCE FLU COMPLEX PEPTIDE TRANSMEMBRANE GLYCOPROTEIN SIGNAL POLYMORPHISM T-CELL RECEPTOR
Ref.: A STRUCTURAL BASIS FOR IMMUNODOMINANT HUMAN T CELL RECEPTOR RECOGNITION NAT.IMMUNOL. V. 4 657 2003
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 5HHM - GLY ILE LEU GLY LEU VAL PHE THR LEU n/a n/a
2 2VLK - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
3 2VLJ - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
4 1OGA - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
5 2VLR - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
70% Homology Family (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 6ULN - GLY ALA ASP GLY VAL GLY LYS SER ALA n/a n/a
2 2P5E - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
3 2BNQ Kd = 5 uM SER LEU LEU MET TRP ILE THR GLN VAL n/a n/a
4 2BNR Kd = 13.3 uM SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
5 2PYE - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
6 2P5W - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
7 3VXM - ARG PHE PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
8 5JZI - LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL n/a n/a
9 5HHM - GLY ILE LEU GLY LEU VAL PHE THR LEU n/a n/a
10 2VLK - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
11 2VLJ - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
12 1OGA - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
13 2VLR - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
14 5ISZ Kd = 27 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
15 3QFJ - LEU LEU PHE GLY PHE PRO VAL TYR VAL n/a n/a
16 5EU6 - TYR LEU GLU PRO GLY PRO VAL THR VAL n/a n/a
17 1BD2 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
18 6BJ3 Kd = 17 uM ILE PRO LEU THR GLU GLU ALA GLU LEU n/a n/a
19 5C0B - ARG GLN PHE GLY PRO ASP PHE PRO THR ILE n/a n/a
20 5C07 - TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA n/a n/a
21 5C0C - ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA n/a n/a
22 6TMO Kd = 0.75 nM GLU ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
23 4JFF Kd = 600 pM GLU LEU ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
24 4JFD Kd = 36 uM GLU LEU ALA ALA ILE GLY ILE LEU THR VAL n/a n/a
25 5BS0 Kd = 76.7 nM GLU SER ASP PRO ILE VAL ALA GLN TYR n/a n/a
26 6D78 - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
27 3QDJ - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
28 1MI5 Kd ~ 10 uM PHE LEU ARG GLY ARG ALA TYR GLY LEU n/a n/a
29 3VXS - ARG TYR PRO LEU THR LEU GLY TRP CYS PHE n/a n/a
30 3VXR - ARG TYR PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
31 4G9F - LYS ARG TRP ILE ILE MET GLY LEU ASN LYS n/a n/a
32 4G8G - LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS n/a n/a
33 6VRN - HIS MET THR GLU VAL VAL ARG HIS CYS n/a n/a
34 6RPB - SER LEU LEU MET TRP ILE THR GLN VAL n/a n/a
50% Homology Family (50)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 6ULN - GLY ALA ASP GLY VAL GLY LYS SER ALA n/a n/a
2 2F53 - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
3 2P5E - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
4 2BNQ Kd = 5 uM SER LEU LEU MET TRP ILE THR GLN VAL n/a n/a
5 2BNR Kd = 13.3 uM SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
6 2PYE - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
7 2P5W - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
8 3VXM - ARG PHE PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
9 5JZI - LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL n/a n/a
10 5HHM - GLY ILE LEU GLY LEU VAL PHE THR LEU n/a n/a
11 2VLK - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
12 2VLJ - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
13 1OGA - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
14 2VLR - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
15 5ISZ Kd = 27 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
16 3QFJ - LEU LEU PHE GLY PHE PRO VAL TYR VAL n/a n/a
17 5IVX Kd ~ 0.54 uM ARG GLY PRO GLY ARG ALA PHE VAL THR ILE n/a n/a
18 5EU6 - TYR LEU GLU PRO GLY PRO VAL THR VAL n/a n/a
19 1BD2 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
20 6BJ8 - VAL PRO LEU THR GLU ASP ALA GLU LEU n/a n/a
21 6BJ3 Kd = 17 uM ILE PRO LEU THR GLU GLU ALA GLU LEU n/a n/a
22 5JHD Kd = 37 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
23 2JCC - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
24 2UWE - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
25 1LP9 - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
26 5C09 - TYR LEU GLY GLY PRO ASP PHE PRO THR ILE n/a n/a
27 5C0A - MET VAL TRP GLY PRO ASP PRO LEU TYR VAL n/a n/a
28 5C08 - ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL n/a n/a
29 5C0B - ARG GLN PHE GLY PRO ASP PHE PRO THR ILE n/a n/a
30 5C07 - TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA n/a n/a
31 5C0C - ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA n/a n/a
32 6TMO Kd = 0.75 nM GLU ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
33 4JFF Kd = 600 pM GLU LEU ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
34 4JFD Kd = 36 uM GLU LEU ALA ALA ILE GLY ILE LEU THR VAL n/a n/a
35 5BS0 Kd = 76.7 nM GLU SER ASP PRO ILE VAL ALA GLN TYR n/a n/a
36 6D78 - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
37 3QDJ - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
38 1MI5 Kd ~ 10 uM PHE LEU ARG GLY ARG ALA TYR GLY LEU n/a n/a
39 3VXS - ARG TYR PRO LEU THR LEU GLY TRP CYS PHE n/a n/a
40 3VXR - ARG TYR PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
41 1MWA - GLU GLN TYR LYS PHE TYR SER VAL n/a n/a
42 4G9F - LYS ARG TRP ILE ILE MET GLY LEU ASN LYS n/a n/a
43 4G8G - LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS n/a n/a
44 6VRN - HIS MET THR GLU VAL VAL ARG HIS CYS n/a n/a
45 6PVD Kd = 200 uM N18 C9 H11 N3 O5 COC(=O)CCN....
46 4NQD - 2LJ C12 H20 N4 O6 CC/C=N/C1=....
47 4LCW - 1VY C12 H16 N4 O7 CC1=C(N(C2....
48 4L4V Kd = 1.65 uM 1VY C12 H16 N4 O7 CC1=C(N(C2....
49 6PVC Kd = 172 uM P1J C8 H9 N3 O5 C1=C(NC(=O....
50 6RPB - SER LEU LEU MET TRP ILE THR GLN VAL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLY ILE LEU GLY PHE VAL PHE THR LEU; Similar ligands found: 56
No: Ligand ECFP6 Tc MDL keys Tc
1 GLY ILE LEU GLY PHE VAL PHE THR LEU 1 1
2 GLY ILE LEU GLY LEU VAL PHE THR LEU 0.768519 0.938776
3 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.615385 0.857143
4 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.6 0.94
5 SER LEU PHE ASN THR ILE ALA VAL LEU 0.546154 0.862745
6 LEU VAL THR LEU VAL PHE VAL 0.526316 0.8125
7 PHE LEU THR GLY ILE GLY ILE ILE THR VAL 0.504065 0.9
8 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.503759 0.886792
9 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.496183 0.867925
10 ASP ASP ASP MET GLY PHE GLY LEU PHE ASP 0.482759 0.877551
11 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.481203 0.886792
12 ALA PHE THR SER 0.476636 0.795918
13 VAL GLY ILE THR ASN VAL ASP LEU 0.475806 0.807692
14 SER ALA ASN SER PHE THR LEU ILE GLY GLU 0.467626 0.884615
15 ALA LEU GLY ILE GLY ILE LEU THR VAL 0.465517 0.877551
16 LYS VAL ILE THR PHE ILE ASP LEU 0.458647 0.849057
17 ARG ILE PHE SER 0.45082 0.701754
18 PHE LEU SER THR LYS 0.447154 0.811321
19 ALA VAL GLY ILE GLY ALA VAL PHE LEU 0.447154 0.795918
20 CYS VAL ASN GLY SER CYS PHE THR VAL 0.444444 0.830189
21 SER LEU PHE ASN THR VAL ALA THR LEU TYR 0.439716 0.814815
22 LEU SER PRO ASP SER PHE LEU ASN ASP 0.439252 0.795918
23 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.435374 0.721311
24 ASP PHE GLU LYS GLU GLY TYR SER LEU 0.434483 0.810345
25 GLN VAL ASN PHE LEU GLY LYS 0.433824 0.777778
26 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.428571 0.605263
27 MSE ILE LEU GLY PRV VAL PHE PRQ VAL 0.425 0.621622
28 GLU THR PHE TYR VAL ASP GLY 0.424242 0.851852
29 ALA GLU THR PHE TYR VAL ASP GLY 0.419847 0.777778
30 LEU ALA GLY ILE GLY ILE LEU THR VAL 0.419355 0.84
31 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.41844 0.836364
32 LYS ALA VAL PHE ASN PHE ALA THR MET 0.41791 0.763636
33 ALA ALA GLY ILE GLY ILE LEU THR VAL 0.414634 0.84
34 SER ILE ILE GLY PHE GLU LYS LEU 0.414286 0.849057
35 ARG GLN VAL ASN PHE LEU GLY LYS ILE ASN 0.414062 0.836735
36 SER LEU PHE ASN THR VAL ALA THR LEU 0.411765 0.807692
37 LYS LEU PHE SER PHE GLY GLY 0.41129 0.94
38 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.409836 0.84
39 GLU THR VAL ARG PHE GLN SER ASP 0.409722 0.741379
40 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.409091 0.737705
41 TYR SER THR CYS TYR PHE ILE MET 0.408759 0.741379
42 ALA LEU ALA GLY ILE GLY ILE LEU THR VAL 0.408 0.84
43 SER GLY ILE PHE LEU GLU THR SER 0.407692 0.846154
44 FME TYR PHE ILE ASN ILE LEU THR LEU 0.406897 0.762712
45 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.405594 0.796296
46 GLU LEU ALA GLY ILE GLY ILE LEU THR VAL 0.40458 0.823529
47 LYS VAL LEU PHE LEU ASP GLY 0.40458 0.788462
48 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.404255 0.730159
49 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.40411 0.763636
50 ASP PHE M3L THR ASP 0.403101 0.68254
51 ARG GLN ALA ASN PHE LEU GLY LYS 0.403101 0.823529
52 GLY ALA ASP ILE PHE TYR LEU ASP GLY ALA 0.402985 0.826923
53 GLY ASP GLU VAL LYS VAL PHE ARG 0.402778 0.677966
54 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.401316 0.676923
55 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.401316 0.676923
56 TYR GLY GLY PHE LEU 0.4 0.830189
Similar Ligands (3D)
Ligand no: 1; Ligand: GLY ILE LEU GLY PHE VAL PHE THR LEU; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1OGA; Ligand: GLY ILE LEU GLY PHE VAL PHE THR LEU; 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: 1oga.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
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