Receptor
PDB id Resolution Class Description Source Keywords
4G8G 2.4 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF C12C TCR-HA B2705-KK10 HOMO SAPIENS TCR T CELL HLA B*2705 KK10 HIV IMMUNE ESCAPE IMMUNE SY
Ref.: A MOLECULAR BASIS FOR THE CONTROL OF PREIMMUNE ESCA VARIANTS BY HIV-SPECIFIC CD8(+) T CELLS. IMMUNITY V. 38 425 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS C:1;
Valid;
none;
submit data
1243.59 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4G9F 1.9 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF C12C TCR-HLAB2705-KK10-L6M HOMO SAPIENS TCR T CELL HLA B*2705 KK10 KK10-L6M HIV IMMUNE ESCAPESYSTEM
Ref.: A MOLECULAR BASIS FOR THE CONTROL OF PREIMMUNE ESCA VARIANTS BY HIV-SPECIFIC CD8(+) T CELLS. IMMUNITY V. 38 425 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 4G9F - LYS ARG TRP ILE ILE MET GLY LEU ASN LYS n/a n/a
2 4G8G - LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 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: LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS; Similar ligands found: 129
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 1 1
2 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.908451 0.940298
3 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.61745 0.892308
4 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.611842 0.878788
5 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.6 0.823529
6 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.566667 0.865672
7 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.563758 0.876923
8 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.554878 0.867647
9 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.553672 0.885714
10 MET LEU ILE TYR SER MET TRP GLY LYS 0.552326 0.756757
11 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.547619 0.882353
12 GLU LEU ASP LYS TRP ALA ASN 0.545455 0.84375
13 ARG LEU TRP SER 0.538462 0.833333
14 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.536145 0.882353
15 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.529412 0.857143
16 VAL GLY LEU TRP LYS SER 0.527778 0.769231
17 GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.522293 0.936508
18 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.521472 0.828125
19 ILE ASP TRP PHE ASP GLY LYS GLU 0.521472 0.815385
20 GLU LEU ASN ARG LYS MET ILE TYR MET 0.520958 0.774648
21 ALA LEU ASP LYS TRP ASP 0.520548 0.8125
22 LYS TRP LYS 0.518797 0.746032
23 ILE ASP TRP PHE ASP GLY LYS ASP 0.51875 0.815385
24 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.515528 0.8125
25 ILE ASP TRP PHE GLU GLY LYS GLU 0.512195 0.84375
26 SER ARG TYR TRP ALA ILE ARG THR ARG 0.511765 0.816901
27 GLU LEU ASP LYS TRP ALA GLY 0.509677 0.8125
28 GLU ASN ASP LYS TRP ALA SER 0.509554 0.761194
29 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.505952 0.808824
30 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.505747 0.838235
31 GLU LEU ASP LYS TRP ALA SER 0.5 0.776119
32 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.49697 0.920635
33 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.494565 0.797297
34 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.494253 0.84507
35 PRO GLY LEU TRP LYS SER 0.493671 0.84127
36 ARG ARG ARG ARG TRP ARG GLU ARG GLN 0.493421 0.84375
37 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.49162 0.805556
38 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.491228 0.878788
39 ALA LEU ASP LYS TRP ALA SER 0.490323 0.776119
40 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.489247 0.826667
41 VAL CYS TRP GLY GLU LEU MET ASN LEU 0.488095 0.794118
42 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.486188 0.885714
43 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.484848 0.952381
44 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.481865 0.871429
45 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.479381 0.813333
46 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.47929 0.936508
47 GLU LEU ASP NRG TRP ALA SER 0.47929 0.74026
48 GLU GLN ASP LYS TRP ALA SER 0.478261 0.746269
49 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.475904 0.791045
50 ALA ARG LYS ILE ASP ASN LEU ASP 0.474026 0.8125
51 GLU LEU GLU LYS TRP ALA SER 0.471698 0.787879
52 SER ARG LYS ILE ASP ASN LEU ASP 0.471338 0.776119
53 GLU LEU LYS ARG LYS MET ILE TYR MET 0.467066 0.732394
54 GLU LEU ASP ORN TRP ALA SER 0.465839 0.761194
55 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.465116 0.920635
56 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.464706 0.882353
57 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.463918 0.792208
58 SER LEU LEU MET TRP ILE THR GLN LEU 0.463855 0.722222
59 01W ARG TRP THR DAB MET LEU GLY 0.461538 0.674419
60 SER LEU LEU MET TRP ILE THR GLN SER 0.461078 0.722222
61 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.461078 0.776119
62 ASP ASN TRP GLN ASN GLY THR SER 0.460123 0.735294
63 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.459302 0.794118
64 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.45614 0.80597
65 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.45614 0.80597
66 GLU ALA ASP LYS TRP GLN SER 0.453988 0.746269
67 SER LEU LEU MET TRP ILE THR GLN CYS 0.452941 0.722222
68 ARG PHE PRO LEU THR PHE GLY TRP 0.451613 0.835616
69 SER LEU LEU MET TRP ILE THR GLN ALA 0.449704 0.722222
70 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.448864 0.814286
71 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.447674 0.708333
72 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.447514 0.782609
73 ARG ARG LEU ILE PHE NH2 0.445946 0.71875
74 SER GLU LEU GLU ILE LYS ARG TYR 0.445122 0.782609
75 ASP SER TRP LYS ASP GLY CYS TYR 0.445087 0.694444
76 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.445026 0.84507
77 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.445 0.792208
78 ALA LEU ASP LYS TRP GLN ASN 0.444444 0.825397
79 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.443878 0.813333
80 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.443114 0.867647
81 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.442708 0.815789
82 LEU LEU TRP ASN GLY PRO ILE ALA VAL 0.440678 0.826087
83 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.440476 0.7
84 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.440252 0.809524
85 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.439759 0.75
86 ASP TRP GLU ILE VAL 0.437909 0.761905
87 MET ASN TRP ASN ILE 0.4375 0.75
88 GLU ILE ILE ASN PHE GLU LYS LEU 0.4375 0.761905
89 ASP GLU ASP LYS TRP ASP ASP PHE 0.435897 0.738462
90 LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 0.435897 0.714286
91 ARG TYR PRO LEU THR PHE GLY TRP 0.435233 0.813333
92 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.428571 0.764706
93 SER SER VAL ILE GLY VAL TRP TYR LEU 0.427746 0.71831
94 LYS ARG LYS 0.427481 0.666667
95 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.426396 0.794872
96 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.426035 0.815385
97 SER ILE ILE ASN PHE GLU LYS LEU 0.425926 0.701493
98 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.424419 0.720588
99 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.423313 0.771429
100 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.42328 0.842857
101 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.422886 0.78481
102 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.418478 0.833333
103 TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.417647 0.768116
104 LYS GLY GLY ALA ALY ARG HIS ARG 0.417647 0.833333
105 SER LEU LEU MET TRP ILE THR GLN VAL 0.417143 0.708333
106 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.415301 0.837838
107 ALA ILE LEU HIS ARG LEU LEU GLN 0.414634 0.857143
108 GLN VAL ASN PHE LEU GLY LYS 0.41358 0.761905
109 ARG ABA PHE ILE PHE ALA ASN ILE 0.41358 0.8125
110 ALA SER ASN GLU ASN TRP GLU THR MET 0.413174 0.708333
111 GLU LEU ARG ARG LYS MET MET TYR MET 0.412121 0.708333
112 GLU LEU ASP HIS TRP ALA SER 0.411765 0.776119
113 GLY GLY LYS LYS ARG TYR LYS LEU 0.411392 0.776119
114 PRO SER ARG TRP 0.411392 0.848485
115 GLY GLY LYS LYS LYS TYR ARG LEU 0.411392 0.776119
116 GLY GLY ARG LYS LYS TYR LYS LEU 0.411392 0.776119
117 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.409836 0.722222
118 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.409756 0.78481
119 VAL ASP SER LYS ASN THR SER SER TRP 0.409357 0.779412
120 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.407767 0.779221
121 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.407609 0.757143
122 LEU GLU LYS ALA ARG GLY SER THR TYR 0.405556 0.771429
123 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.405128 0.814286
124 MET ASP TRP ASN MET HIS ALA ALA 0.404624 0.764706
125 ARG HIS ARG MLY VAL LEU ARG ASP ASN 0.404624 0.816901
126 PRO GLY LEU TRP 0.402597 0.84127
127 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.40107 0.794521
128 SER HIS LYS ILE ASP ASN LEU ASP 0.4 0.80597
129 ACE TRP ARG VAL PRO 0.4 0.814286
Similar Ligands (3D)
Ligand no: 1; Ligand: LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
Feedback