Receptor
PDB id Resolution Class Description Source Keywords
1LP9 2 Å NON-ENZYME: IMMUNE XENOREACTIVE COMPLEX AHIII 12.2 TCR BOUND TO P1049/HLA-A2.1 HOMO SAPIENS IMMUNOREGULATORY COMPLEX CLASS I MHC:TCR CO-CRYSTAL IMMUNE
Ref.: A CORRELATION BETWEEN TCR VALPHA DOCKING ON MHC AND DEPENDENCE: IMPLICATIONS FOR T CELL SELECTION. IMMUNITY V. 19 595 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA LEU TRP GLY PHE PHE PRO VAL LEU C:1;
J:1;
 Valid;
Valid;
 none;
none;
 submit data
1049.28 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1LP9 2 Å NON-ENZYME: IMMUNE XENOREACTIVE COMPLEX AHIII 12.2 TCR BOUND TO P1049/HLA-A2.1 HOMO SAPIENS IMMUNOREGULATORY COMPLEX CLASS I MHC:TCR CO-CRYSTAL IMMUNE
Ref.: A CORRELATION BETWEEN TCR VALPHA DOCKING ON MHC AND DEPENDENCE: IMPLICATIONS FOR T CELL SELECTION. IMMUNITY V. 19 595 2003
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 2JCC - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
2 2UWE - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
3 1LP9 - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 5IVX Kd ~ 0.54 uM ARG GLY PRO GLY ARG ALA PHE VAL THR ILE n/a n/a
2 2JCC - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
3 2UWE - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
4 1LP9 - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
5 1MWA - GLU GLN TYR LYS PHE TYR SER 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: ALA LEU TRP GLY PHE PHE PRO VAL LEU; Similar ligands found: 142
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA LEU TRP GLY PHE PHE PRO VAL LEU 1 1
2 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.888889 1
3 ARG PHE PRO LEU THR PHE GLY TRP 0.652174 0.84507
4 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.631579 0.821918
5 ARG TYR PRO LEU THR PHE GLY TRP 0.625 0.821918
6 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.601124 0.8
7 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.6 0.882353
8 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.588235 0.890625
9 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.588235 0.890625
10 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.571429 0.786667
11 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.569767 0.850746
12 ALA LEU TRP GLY PRO ASP PRO ALA ALA ALA 0.56875 0.951613
13 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.568627 0.757576
14 LEU PHE GLY TYR PRO VAL TYR VAL 0.54902 0.890625
15 ALA PRO ALA TRP LEU PHE GLU ALA 0.546584 0.967213
16 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.546448 0.797297
17 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.54375 0.863636
18 SER TRP PHE PRO 0.539007 0.846154
19 PHE SER ASP PRO TRP GLY GLY 0.537975 0.848485
20 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.534884 0.84058
21 ALA SER LEU ASN LEU PRO ALA VAL SER TRP 0.533333 0.880597
22 MET TYR TRP TYR PRO TYR 0.532051 0.823529
23 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.522222 0.857143
24 ALA VAL PRO TRP 0.517986 0.933333
25 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.514286 0.909091
26 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.509434 0.883333
27 ASN ASP TRP LEU LEU PRO SER TYR 0.508772 0.857143
28 ALA LEU MET PRO GLY GLN PHE PHE VAL 0.503106 0.875
29 SER PRO LEU ASP SER LEU TRP TRP ILE 0.503067 0.895522
30 LEU LEU TRP ASN GLY PRO ILE ALA VAL 0.502994 0.921875
31 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.5 0.797297
32 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.491329 0.855072
33 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.488372 0.919355
34 ARG THR PHE SER PRO THR TYR GLY LEU 0.488235 0.76
35 THR THR ALA PRO PHE LEU SER GLY LYS 0.487952 0.808824
36 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.485207 0.823529
37 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.480874 0.842857
38 MDL 0.479452 0.724638
39 PHE ALA PRO GLY ASN TYI PRO ALA LEU 0.47929 0.783784
40 LEU LEU TRP ALA GLY PRO MET ALA VAL 0.476471 0.907692
41 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.47644 0.882353
42 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.475904 0.764706
43 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.475 0.695652
44 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.474359 0.901639
45 ALA TRP LEU PHE GLU ALA 0.473333 0.783333
46 SER SER VAL VAL GLY VAL TRP TYR LEU 0.47205 0.710145
47 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.470238 0.84058
48 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.465969 0.776316
49 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.464286 0.739726
50 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.464088 0.835821
51 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.463687 0.865672
52 LEU LEU TRP ASN GLY PRO MET ALA VAL 0.463277 0.880597
53 LEU LEU TRP ASN GLY PRO MET GLN VAL 0.460674 0.880597
54 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.460227 0.850746
55 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.45977 0.779412
56 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.457831 0.863636
57 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.457627 0.865672
58 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.456044 0.757143
59 ALA ALA TRP LEU PHE GLU ALA 0.455128 0.783333
60 SER SER VAL ILE GLY VAL TRP TYR LEU 0.45509 0.7
61 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.452128 0.763158
62 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.452128 0.852941
63 PRO GLY LEU TRP 0.452055 0.883333
64 TRP PRO TRP 0.45 0.883333
65 GLY LEU MET TRP LEU SER TYR PHE VAL 0.449102 0.708333
66 ILE ASP TRP PHE ASP GLY LYS ASP 0.448485 0.825397
67 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.447205 0.878788
68 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.446927 0.878788
69 LEU PRO SER PHE GLU THR ALA LEU 0.445122 0.80597
70 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.445055 0.693333
71 GLY GLU GLU TRP GLY PRO TRP VAL NH2 0.444444 0.983333
72 ILE ASP TRP PHE GLU GLY LYS GLU 0.443787 0.854839
73 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.441989 0.734177
74 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.44186 0.780822
75 GLY SER ASP PRO TRP LYS 0.440994 0.833333
76 PRO GLY LEU TRP LYS SER 0.440994 0.883333
77 TRP GLU TYR ILE PRO ASN VAL 0.440678 0.867647
78 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.440217 0.842857
79 ARG LEU TRP SER 0.44 0.710145
80 VAL GLY LEU TRP LYS SER 0.44 0.806452
81 VAL CYS TRP GLY GLU LEU MET ASN LEU 0.438596 0.75
82 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.43787 0.712121
83 ARG PRO MET THR PHE LYS GLY ALA LEU 0.437838 0.723684
84 VAL MET ALA PRO ARG THR LEU PHE LEU 0.4375 0.710526
85 MET LEU ILE TYR SER MET TRP GLY LYS 0.437158 0.739726
86 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.436842 0.753247
87 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.436842 0.823529
88 LEU ASN PHE PRO ILE SER PRO 0.435897 0.823529
89 ILE ASP TRP PHE ASP GLY LYS GLU 0.435294 0.825397
90 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.435233 0.734177
91 ALA LEU ASP LYS TRP ASP 0.434211 0.822581
92 ALA PHE ARG ILE PRO LEU THR ARG 0.432749 0.739726
93 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.432584 0.716049
94 ACE GLY LYS SER PHE SER LYS PRO ARG 0.429448 0.779412
95 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.429379 0.816901
96 ILE SER PRO ARG THR LEU ASP ALA TRP 0.429319 0.797297
97 PRO ALA TRP LEU PHE GLU ALA 0.428571 0.9
98 ALA LEU ASP LYS TRP ALA SER 0.427673 0.784615
99 ACE TRP ARG VAL PRO 0.427673 0.850746
100 DHI PRO PHE HIS LEU LEU VAL TYR 0.426966 0.863636
101 BOC HIS PRO PHE HIS STA LEU PHE 0.426901 0.791667
102 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.426136 0.888889
103 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.425414 0.84058
104 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.425 0.746835
105 ALA TRP VAL ILE PRO ALA 0.424837 0.887097
106 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.424242 0.746835
107 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.422619 0.892308
108 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.422222 0.850746
109 MET TRP ARG PRO TRP 0.421053 0.785714
110 MET HIS PRO ALA GLN THR SER GLN TRP 0.417989 0.794521
111 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.417647 0.846154
112 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.417647 0.875
113 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.417178 0.694444
114 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.417143 0.863636
115 ASN GLN DPR TRP GLN 0.416149 0.825397
116 GLU LEU ASP HOX TRP ALA SER 0.415663 0.731343
117 ACE ASN PRO ASP TRP ASP PHE ASN NH2 0.415094 0.78125
118 GLY LEU LEU GLY SER PRO VAL ARG ALA 0.414634 0.742857
119 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.41358 0.75
120 ARG SEP PRO VAL PHE SER 0.412791 0.662338
121 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.412791 0.808824
122 PHE PRO THR LYS ASP VAL ALA LEU 0.410405 0.833333
123 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.410405 0.688312
124 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.409357 0.852941
125 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.40884 0.892308
126 PRO GLN PHE SER LEU TRP LYS ARG 0.408284 0.815385
127 ACE PHE HIS PRO ALA NH2 0.407895 0.825397
128 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.40678 0.808824
129 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.406667 0.6875
130 BOC HIS PRO PHE HIS LOV ILE HIS 0.406593 0.788732
131 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.406593 0.72973
132 HIS SER ILE THR TYR LEU LEU PRO VAL 0.405556 0.791667
133 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.403409 0.75
134 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.402367 0.764706
135 ACE PRO TRP ALA THR CYS ASP SER NH2 0.402299 0.814286
136 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.402299 0.808824
137 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.402174 0.791045
138 GLY LEU LEU GLY SEP PRO VAL ARG ALA 0.401163 0.684211
139 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.401163 0.753623
140 ALA THR PRO PHE GLN GLU 0.4 0.796875
141 BOC HIS PRO PHE ALA LOV ILE HIS 0.4 0.788732
142 PHE LEU PRO HIS ALY TYR ASP VAL LYS LEU 0.4 0.838235
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA LEU TRP GLY PHE PHE PRO VAL LEU; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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