Receptor
PDB id Resolution Class Description Source Keywords
5hhm 2.5 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF THE JM22 TCR IN COMPLEX WITH HLA-A*0201 COMPLEX WITH M1-F5L HOMO SAPIENS HLA A*0201 INFLUENZA M1 TCR T CELL IMMUNE SYSTEM
Ref.: MOLECULAR BASIS FOR UNIVERSAL HLA-A*0201-RESTRICTED T-CELL IMMUNITY AGAINST INFLUENZA VIRUSES. PROC.NATL.ACAD.SCI.USA V. 113 4440 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLY ILE LEU GLY LEU VAL PHE THR LEU C:1;
H:1;
 Valid;
Valid;
 none;
none;
 submit data
932.174 n/a O=C([...
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 LEU VAL PHE THR LEU; Similar ligands found: 95
No: Ligand ECFP6 Tc MDL keys Tc
1 GLY ILE LEU GLY LEU VAL PHE THR LEU 1 1
2 GLY ILE LEU GLY PHE VAL PHE THR LEU 0.768519 0.938776
3 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.733945 0.92
4 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.710744 0.839286
5 PHE LEU THR GLY ILE GLY ILE ILE THR VAL 0.568965 0.958333
6 LYS VAL ILE THR PHE ILE ASP LEU 0.552846 0.901961
7 SER ALA ASN SER PHE THR LEU ILE GLY GLU 0.546154 0.94
8 ALA LEU GLY ILE GLY ILE LEU THR VAL 0.53211 0.93617
9 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.527132 0.867925
10 LEU VAL THR LEU VAL PHE VAL 0.526786 0.829787
11 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.519685 0.849057
12 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.518248 0.704918
13 SER LEU PHE ASN THR VAL ALA THR LEU 0.512 0.86
14 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.508929 0.82
15 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.503876 0.867925
16 CYS VAL ASN GLY SER CYS PHE THR VAL 0.5 0.882353
17 GLY ILE ILE ASN THR LEU 0.490566 0.877551
18 FME TYR PHE ILE ASN ILE LEU THR LEU 0.488889 0.745763
19 GLN VAL ASN PHE LEU GLY LYS 0.488372 0.826923
20 LEU ALA GLY ILE GLY ILE LEU THR VAL 0.478632 0.895833
21 THR LEU MET THR GLY GLN LEU GLY LEU PHE 0.478261 0.854167
22 SER GLY ILE PHE LEU GLU THR SER 0.47541 0.9
23 ALA ALA GLY ILE GLY ILE LEU THR VAL 0.474138 0.895833
24 ASP ASP ASP MET GLY PHE GLY LEU PHE ASP 0.469565 0.857143
25 GLY SER TYR LEU VAL THR SER VAL 0.466667 0.865385
26 SER ILE ILE GLY PHE GLU LYS LEU 0.466165 0.901961
27 ALA LEU ALA GLY ILE GLY ILE LEU THR VAL 0.466102 0.895833
28 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.465753 0.721311
29 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.465116 0.92
30 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.463768 0.811321
31 MSE ILE LEU GLY PRV VAL PHE PRQ VAL 0.461039 0.608108
32 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.459259 0.818182
33 TYR GLY GLY PHE LEU 0.457627 0.811321
34 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.457143 0.75
35 GLU THR PHE TYR VAL ASP GLY 0.456693 0.833333
36 ARG GLY TYR VAL TYR GLN GLY LEU 0.448529 0.716667
37 SER LEU TYR LEU THR VAL ALA THR LEU 0.448 0.807692
38 GLU LEU ALA GLY ILE GLY ILE LEU THR VAL 0.448 0.877551
39 ARG THR PHE SER PRO THR TYR GLY LEU 0.447368 0.630137
40 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.438356 0.661538
41 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.438356 0.661538
42 ILE LEU SER ALA LEU VAL GLY ILE LEU 0.438017 0.875
43 LYS VAL LEU PHE LEU ASP GLY 0.436508 0.84
44 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.436242 0.666667
45 SER LEU PHE ASN THR ILE ALA VAL LEU 0.434783 0.88
46 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.433824 0.770492
47 GLU LEU ALA ALA ILE GLY ILE LEU THR VAL 0.429688 0.895833
48 GLU ALA ALA GLY ILE GLY ILE LEU THR VAL 0.429688 0.877551
49 SER LEU TYR ASN VAL VAL ALA THR LEU 0.428571 0.811321
50 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.428571 0.746032
51 SER SER VAL ILE GLY VAL TRP TYR LEU 0.428571 0.766667
52 THR THR ALA PRO PHE LEU SER GLY LYS 0.426667 0.71875
53 LEU PHE GLY TYR PRO VAL TYR VAL 0.426573 0.661538
54 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.425676 0.741379
55 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.424658 0.646154
56 CYS THR PHE LYS THR LYS THR ASN 0.424 0.796296
57 ARG GLN ALA ASN PHE LEU GLY LYS 0.424 0.877551
58 SER LEU TYR ASN THR VAL ALA THR LEU 0.421053 0.811321
59 SER LEU TYR ASN THR ILE ALA THR LEU 0.41791 0.849057
60 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.417808 0.666667
61 SER ILE ILE ASN PHE GLU LYS LEU 0.416058 0.849057
62 ARG ARG LEU ILE PHE NH2 0.416 0.678571
63 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.414966 0.745763
64 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.414815 0.796296
65 LYS LYS SER LYS THR LYS CYS VAL ILE PHE 0.414634 0.897959
66 ALA ILE PHE GLN SER SER MET THR LYS 0.414286 0.789474
67 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.414286 0.704918
68 CYS LEU GLY GLY LEU LEU THR MET VAL 0.414062 0.796296
69 GLY ASN TYR SER PHE TYR ALA LEU 0.414062 0.818182
70 CYS VAL PHE MET 0.413793 0.730769
71 ALA PHE ARG ILE PRO LEU THR ARG 0.413333 0.676471
72 ARG TYR GLY PHE VAL ALA ASN PHE 0.412587 0.721311
73 ARG PRO MET THR PHE LYS GLY ALA LEU 0.412121 0.638889
74 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.411348 0.777778
75 GLU ILE ILE ASN PHE GLU LYS LEU 0.408759 0.826923
76 PHE GLU ALA ASN GLY ASN LEU ILE 0.408759 0.862745
77 GRN NVA ALA GLY ILE GLY ILE LEU THR LPH 0.408163 0.867925
78 TYR LEU VAL VAL VAL GLY ALA VAL GLY VAL 0.408 0.823529
79 THR LYS CYS VAL PHE MET 0.407692 0.8
80 ILE ILE SER ALA VAL VAL GLY ILE LEU 0.406504 0.875
81 ILE ASN PHE ASP PHE ASN THR ILE 0.406504 0.807692
82 THR PHE LYS LYS THR ASN 0.406504 0.811321
83 VAL GLY ILE THR ASN VAL ASP LEU 0.40625 0.86
84 LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 0.406015 0.803922
85 SER SER ILE GLU PHE ALA ARG LEU 0.405594 0.789474
86 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.405063 0.621212
87 GLY ALA GLN THR PHE TYR VAL ASP GLY ALA 0.404412 0.833333
88 SER GLU ILE GLU PHE ALA ARG LEU 0.404255 0.803571
89 ARG PHE PRO LEU THR PHE GLY TRP 0.403614 0.638889
90 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.403226 0.735849
91 ARG ABA VAL ILE PHE ALA ASN ILE 0.402878 0.767857
92 ARG GLN VAL ASN PHE LEU GLY LYS ILE ASN 0.401575 0.854167
93 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.401361 0.745763
94 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.4 0.733333
95 ASP TYR ILE ASN THR ASN VAL LEU PRO 0.4 0.707692
Similar Ligands (3D)
Ligand no: 1; Ligand: GLY ILE LEU GLY LEU 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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