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 199 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 (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 4JFF Kd = 600 pM GLU LEU ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
2 4JFD Kd = 36 uM GLU LEU ALA ALA ILE GLY ILE LEU THR VAL n/a n/a
3 2F53 - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
4 2P5E - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
5 2BNQ Kd = 5 uM SER LEU LEU MET TRP ILE THR GLN VAL n/a n/a
6 2BNR Kd = 13.3 uM SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
7 2PYE - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
8 2P5W - SER LEU LEU MET TRP ILE THR GLN CYS 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 5IVX Kd ~ 0.54 uM ARG GLY PRO GLY ARG ALA PHE VAL THR ILE n/a n/a
17 5EU6 - TYR LEU GLU PRO GLY PRO VAL THR VAL n/a n/a
18 1BD2 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
19 5JHD Kd = 37 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
20 2UWE - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
21 3QDJ - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
22 5C09 - TYR LEU GLY GLY PRO ASP PHE PRO THR ILE n/a n/a
23 5C0A - MET VAL TRP GLY PRO ASP PRO LEU TYR VAL n/a n/a
24 5C08 - ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL n/a n/a
25 5C0B - ARG GLN PHE GLY PRO ASP PHE PRO THR ILE n/a n/a
26 5C07 - TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA n/a n/a
27 5C0C - ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA n/a n/a
28 5BS0 Kd = 76.7 nM GLU SER ASP PRO ILE VAL ALA GLN TYR n/a n/a
29 1MI5 Kd ~ 10 uM PHE LEU ARG GLY ARG ALA TYR GLY LEU n/a n/a
30 3VXS - ARG TYR PRO LEU THR LEU GLY TRP CYS PHE n/a n/a
31 3VXR - ARG TYR PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
32 4G9F - LYS ARG TRP ILE ILE MET GLY LEU ASN LYS n/a n/a
33 4G8G - LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS n/a n/a
50% Homology Family (41)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 4JFF Kd = 600 pM GLU LEU ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
2 4JFD Kd = 36 uM GLU LEU ALA ALA ILE GLY ILE LEU THR VAL n/a n/a
3 2F53 - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
4 2P5E - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
5 2BNQ Kd = 5 uM SER LEU LEU MET TRP ILE THR GLN VAL n/a n/a
6 2BNR Kd = 13.3 uM SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
7 2PYE - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
8 2P5W - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
9 3VXM - ARG PHE PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
10 5JZI - LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL n/a n/a
11 5HHM - GLY ILE LEU GLY LEU VAL PHE THR LEU n/a n/a
12 2VLK - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
13 2VLJ - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
14 1OGA - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
15 2VLR - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
16 5ISZ Kd = 27 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
17 3QFJ - LEU LEU PHE GLY PHE PRO VAL TYR VAL n/a n/a
18 5IVX Kd ~ 0.54 uM ARG GLY PRO GLY ARG ALA PHE VAL THR ILE n/a n/a
19 5EU6 - TYR LEU GLU PRO GLY PRO VAL THR VAL n/a n/a
20 1BD2 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
21 5JHD Kd = 37 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
22 4NQD - 2LJ C12 H18 N4 O7 CC(=O)/C=N....
23 4LCW - 1VY C12 H16 N4 O7 CC1=C(N(C2....
24 4L4V Kd = 1.65 uM 1VY C12 H16 N4 O7 CC1=C(N(C2....
25 2JCC - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
26 2UWE - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
27 1LP9 - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
28 3QDJ - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
29 5C09 - TYR LEU GLY GLY PRO ASP PHE PRO THR ILE n/a n/a
30 5C0A - MET VAL TRP GLY PRO ASP PRO LEU TYR VAL n/a n/a
31 5C08 - ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL n/a n/a
32 5C0B - ARG GLN PHE GLY PRO ASP PHE PRO THR ILE n/a n/a
33 5C07 - TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA n/a n/a
34 5C0C - ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA n/a n/a
35 5BS0 Kd = 76.7 nM GLU SER ASP PRO ILE VAL ALA GLN TYR n/a n/a
36 1MI5 Kd ~ 10 uM PHE LEU ARG GLY ARG ALA TYR GLY LEU n/a n/a
37 3VXS - ARG TYR PRO LEU THR LEU GLY TRP CYS PHE n/a n/a
38 3VXR - ARG TYR PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
39 1MWA - GLU GLN TYR LYS PHE TYR SER VAL n/a n/a
40 4G9F - LYS ARG TRP ILE ILE MET GLY LEU ASN LYS n/a n/a
41 4G8G - LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLY ILE LEU GLY LEU VAL PHE THR LEU; Similar ligands found: 76
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 0.947917 0.958333
3 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.733945 0.897959
4 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.710744 0.836364
5 PHE LEU THR GLY ILE GLY ILE ILE THR VAL 0.564103 0.957447
6 LYS VAL ILE THR PHE ILE ASP LEU 0.54918 0.88
7 SER LEU PHE ASN THR ILE ALA VAL LEU 0.536 0.88
8 ALA LEU GLY ILE GLY ILE LEU THR VAL 0.527273 0.934783
9 THR LEU MET THR GLY GLN LEU GLY LEU PHE 0.526786 0.833333
10 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.515152 0.849057
11 ASP ASP ASP MET GLY PHE GLY LEU PHE ASP 0.504425 0.854167
12 ASP ASP MET GLY PHE GLY LEU PHE ASP 0.504425 0.854167
13 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.503876 0.849057
14 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.5 0.688525
15 CYS VAL ASN GLY SER CYS PHE THR VAL 0.5 0.862745
16 GLN VAL ASN PHE LEU GLY LYS 0.496063 0.807692
17 SER LEU PHE ASN THR VAL ALA THR LEU 0.496 0.84
18 LEU VAL THR LEU VAL PHE VAL 0.495652 0.826087
19 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.495575 0.816327
20 FME TYR PHE ILE ASN ILE LEU THR LEU 0.488889 0.728814
21 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.48855 0.830189
22 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.473684 0.814815
23 SER ILE ILE GLY PHE GLU LYS LEU 0.473282 0.9
24 TYR GLY GLY PHE LEU 0.470085 0.807692
25 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.467626 0.728814
26 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.463235 0.773585
27 ALA LEU ALA GLY ILE GLY ILE LEU THR VAL 0.462185 0.893617
28 ALA ALA GLY ILE GLY ILE LEU THR VAL 0.457627 0.893617
29 GRN NVA ALA GLY ILE GLY ILE LEU THR LPH 0.455224 0.882353
30 ILE LEU SER ALA LEU VAL GLY ILE LEU 0.454545 0.87234
31 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.453846 0.918367
32 GLU THR PHE TYR VAL ASP GLY 0.453125 0.830189
33 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.452055 0.704918
34 LEU ALA GLY ILE GLY ILE LEU THR VAL 0.446281 0.893617
35 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.444444 0.724138
36 LYS VAL LEU PHE LEU ASP GLY 0.443548 0.836735
37 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.441176 0.754098
38 SER SER VAL ILE GLY VAL TRP TYR LEU 0.438356 0.762712
39 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.4375 0.630769
40 ARG GLY TYR VAL TYR GLN GLY LEU 0.437037 0.7
41 SER LEU TYR LEU THR VAL ALA THR LEU 0.432 0.803922
42 GLY ALA GLU VAL PHE TYR VAL ASP GLY ALA 0.428571 0.792453
43 PHE GLU ALA ASN GLY ASN LEU ILE 0.426471 0.843137
44 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.426471 0.843137
45 ILE ILE SER ALA VAL VAL GLY ILE LEU 0.42623 0.87234
46 GLU LEU ALA GLY ILE GLY ILE LEU THR VAL 0.425197 0.875
47 LYS LYS SER LYS THR LYS CYS VAL ILE PHE 0.422764 0.895833
48 GLU LEU ALA ALA ILE GLY ILE LEU THR VAL 0.418605 0.893617
49 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.418301 0.671875
50 ALA ILE PHE GLN SER SER MET THR LYS 0.417266 0.77193
51 ARG PRO MET THR PHE LYS GLY ALA LEU 0.416149 0.625
52 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.416107 0.741935
53 GLU ALA ALA GLY ILE GLY ILE LEU THR VAL 0.415385 0.875
54 GLY ALA GLN THR PHE TYR VAL ASP GLY ALA 0.414815 0.814815
55 SER ILE ILE ASN PHE GLU LYS LEU 0.414815 0.830189
56 SER LEU TYR ASN THR ILE ALA THR LEU 0.413534 0.830189
57 SER LEU TYR ASN VAL VAL ALA THR LEU 0.413534 0.792453
58 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.413333 0.65625
59 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.413333 0.65625
60 ARG GLN ALA ASN PHE LEU GLY LYS 0.412698 0.857143
61 ILE ASN PHE ASP PHE ASN THR ILE 0.41129 0.788462
62 THR LYS CYS VAL PHE MET 0.410853 0.796296
63 GLY ASN TYR SER PHE TYR ALA LEU 0.410853 0.8
64 THR PHE LYS LYS THR ASN 0.409836 0.773585
65 CYS THR PHE LYS THR LYS THR ASN 0.408 0.777778
66 PRO GLU GLY ASP PM3 GLU GLU VAL LEU 0.407407 0.732143
67 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.407143 0.688525
68 LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 0.406015 0.784314
69 SER LEU TYR ASN THR VAL ALA THR LEU 0.406015 0.792453
70 GLU ILE ILE ASN PHE GLU LYS LEU 0.404412 0.788462
71 LEU PHE GLY TYR PRO VAL TYR VAL 0.40411 0.65625
72 GLY GLY LYS LYS LYS TYR LYS LEU 0.401639 0.792453
73 SER SER ILE GLU PHE ALA ARG LEU 0.401408 0.77193
74 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.401274 0.615385
75 SER GLU ILE GLU PHE ALA ARG LEU 0.4 0.785714
76 SER SER VAL VAL GLY VAL TRP TYR LEU 0.4 0.745763
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: 34
This union binding pocket(no: 1) in the query (biounit: 1oga.bio1) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5UNJ RJW 0.03286 0.40523 4
2 2YMZ LAT 0.04487 0.40344 5.38462
3 1AUA BOG 0.04746 0.4138 5.55556
4 3RV5 DXC 0.02495 0.44932 5.61798
5 3TL1 JRO 0.03678 0.42005 6.28931
6 4UCC ZKW 0.01945 0.46276 7
7 1NF8 BOG 0.008758 0.46029 7
8 1H4H XYP XYS XYP 0.01793 0.41838 7.17703
9 4ZU4 4TG 0.04144 0.40016 7.43243
10 3SQP 3J8 0.04204 0.4183 7.53968
11 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.03302 0.41501 8
12 5V4R MGT 0.007993 0.46103 9.25926
13 1M2Z BOG 0.04687 0.40893 9.76744
14 4XCP PLM 0.02589 0.42676 10
15 5UGW GSH 0.0203 0.43642 11
16 5K53 STE 0.01028 0.4205 11
17 4TUZ 36J 0.04598 0.40396 11
18 2VWA PTY 0.01628 0.44229 11.8812
19 1H16 DTL 0.02987 0.41046 12
20 5H9Q TD2 0.04445 0.40924 12.2581
21 5JOG 6LT 0.04906 0.40576 13
22 1SS4 CIT 0.002271 0.4733 13.0719
23 1SS4 GSH 0.04008 0.42071 13.0719
24 3W54 RNB 0.03135 0.40939 14.8551
25 1J78 VDY 0.04546 0.41108 15
26 4F4S EFO 0.0181 0.4373 15.7895
27 1TV5 N8E 0.01447 0.44271 16
28 3TDC 0EU 0.03231 0.45715 17.029
29 2V5E SCR 0.01292 0.45307 18.8119
30 1LFO OLA 0.01301 0.41876 22
31 5LX9 OLB 0.04698 0.40035 24.6512
32 3WBG 2AN 0.04277 0.40246 28
33 5VRH OLB 0.04804 0.41583 32
34 5OCA 9QZ 0.0005447 0.53036 48.8479
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