Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:301;
A:302;
E:301;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
LYS ARG TRP ILE ILE MET GLY LEU ASN LYS C:1;
 Valid;
 none;
 submit data
1261.63 n/a S(CCC...
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 MET GLY LEU ASN LYS; Similar ligands found: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 1 1
2 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.908451 0.940298
3 MET LEU ILE TYR SER MET TRP GLY LYS 0.595376 0.810811
4 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.582278 0.84058
5 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.57764 0.828571
6 GLU LEU ASN ARG LYS MET ILE TYR MET 0.565476 0.830986
7 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.563758 0.777778
8 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.541899 0.861111
9 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.537143 0.833333
10 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.534591 0.816901
11 VAL CYS TRP GLY GLU LEU MET ASN LEU 0.532544 0.852941
12 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.531646 0.826087
13 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.526882 0.837838
14 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.526012 0.819444
15 SER LEU LEU MET TRP ILE THR GLN LEU 0.518072 0.777778
16 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.517241 0.833333
17 GLU LEU ASP LYS TRP ALA ASN 0.515337 0.794118
18 SER LEU LEU MET TRP ILE THR GLN SER 0.51497 0.777778
19 GLU LEU LYS ARG LYS MET ILE TYR MET 0.511905 0.788732
20 01W ARG TRP THR DAB MET LEU GLY 0.510989 0.72093
21 ARG LEU TRP SER 0.506579 0.785714
22 SER LEU LEU MET TRP ILE THR GLN CYS 0.505882 0.777778
23 SER LEU LEU MET TRP ILE THR GLN ALA 0.502959 0.777778
24 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.502793 0.835616
25 VAL GLY LEU TRP LYS SER 0.496732 0.75
26 SER ARG TYR TRP ALA ILE ARG THR ARG 0.494382 0.773333
27 ILE ASP TRP PHE ASP GLY LYS GLU 0.494186 0.768116
28 ILE ASP TRP PHE GLU GLY LYS GLU 0.494186 0.794118
29 ILE ASP TRP PHE ASP GLY LYS ASP 0.491124 0.768116
30 ALA LEU ASP LYS TRP ASP 0.490323 0.764706
31 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.488235 0.764706
32 LYS TRP LYS 0.485915 0.701493
33 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.485549 0.779412
34 GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.48503 0.880597
35 GLU ASN ASP LYS TRP ALA SER 0.481928 0.71831
36 GLU LEU ASP LYS TRP ALA GLY 0.481707 0.764706
37 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.480874 0.791667
38 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.480226 0.763889
39 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.479798 0.844156
40 ARG ARG ARG ARG TRP ARG GLU ARG GLN 0.475 0.794118
41 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.474286 0.763889
42 GLU LEU ASP LYS TRP ALA SER 0.473054 0.732394
43 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.471503 0.75641
44 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.469945 0.8
45 SER LEU LEU MET TRP ILE THR GLN VAL 0.468571 0.763889
46 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.467033 0.777778
47 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.466667 0.807692
48 ALA LEU ASP LYS TRP ALA SER 0.463415 0.732394
49 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.463158 0.837838
50 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.462857 0.865672
51 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.460396 0.824324
52 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.458564 0.828571
53 PRO GLY LEU TRP LYS SER 0.458333 0.791045
54 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.458128 0.772152
55 GLU LEU ARG ARG LYS MET MET TYR MET 0.457831 0.763889
56 GLU LEU ASP NRG TRP ALA SER 0.455056 0.703704
57 GLU GLN ASP LYS TRP ALA SER 0.452941 0.704225
58 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.451429 0.895522
59 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.451429 0.746479
60 ALA SER ASN GLU ASN TRP GLU THR MET 0.449704 0.763889
61 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.449438 0.833333
62 MET ASP TRP ASN MET HIS ALA ALA 0.448276 0.823529
63 ALA ARG LYS ILE ASP ASN LEU ASP 0.447853 0.764706
64 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.446927 0.880597
65 GLU LEU GLU LYS TRP ALA SER 0.446429 0.742857
66 SER ARG LYS ILE ASP ASN LEU ASP 0.445783 0.732394
67 ASP ASN TRP GLN ASN GLY THR SER 0.444444 0.694444
68 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.441341 0.760563
69 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.441341 0.760563
70 GLU LEU ASP ORN TRP ALA SER 0.441176 0.71831
71 ASP SER TRP LYS ASP GLY CYS TYR 0.438889 0.68
72 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.4375 0.732394
73 GLN ILE LYS VAL ARG VAL ASP MET VAL 0.437126 0.791045
74 LEU LEU TRP ASN GLY PRO MET GLN VAL 0.436842 0.821918
75 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.434066 0.865672
76 ILE LEU MET GLU HIS ILE HIS LYS LEU 0.432749 0.850746
77 LEU LEU TRP ASN GLY PRO MET ALA VAL 0.431579 0.821918
78 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.431373 0.794872
79 ARG PHE PRO LEU THR PHE GLY TRP 0.430769 0.792208
80 GLU ALA ASP LYS TRP GLN SER 0.430233 0.704225
81 SER GLU LEU GLU ILE LYS ARG TYR 0.430233 0.739726
82 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.428571 0.819444
83 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.428571 0.75
84 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.426316 0.739726
85 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.426136 0.662162
86 ILE LEU ASN ALA MET ILE ALA LYS ILE 0.425 0.716418
87 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.425 0.8
88 ALA LEU LYS ILE ASP ASN MET ASP 0.423313 0.720588
89 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.422886 0.797468
90 ASP TRP GLU ILE VAL 0.42236 0.716418
91 ARG ARG LEU ILE PHE NH2 0.420382 0.676471
92 ALA LEU ASP LYS TRP GLN ASN 0.419753 0.776119
93 LEU LEU TRP ASN GLY PRO ILE ALA VAL 0.419355 0.780822
94 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.419048 0.775
95 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.417647 0.72973
96 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.416667 0.761194
97 GLY LEU MET TRP LEU SER TYR PHE VAL 0.416667 0.756757
98 ARG TYR PRO LEU THR PHE GLY TRP 0.415842 0.772152
99 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.414773 0.722222
100 GLU ILE ILE ASN PHE GLU LYS LEU 0.414201 0.716418
101 SER LEU LYS ILE ASP ASN MET ASP 0.413174 0.690141
102 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.412429 0.768116
103 ASP GLU ASP LYS TRP ASP ASP PHE 0.412121 0.695652
104 ARG HIS LYS ALY LEU MET PHE LYS 0.412088 0.867647
105 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.411765 0.77027
106 MET ASN TRP ASN ILE 0.411765 0.705882
107 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.411111 0.680556
108 ILE LEU ASN ALA MET ILE VAL LYS ILE 0.409639 0.716418
109 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.409091 0.705882
110 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.407767 0.756098
111 ILE LEU ASN ALA MET ILE THR LYS ILE 0.407186 0.676056
112 SER SER VAL ILE GLY VAL TRP TYR LEU 0.406593 0.68
113 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.404762 0.746988
114 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.40404 0.797297
115 LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 0.403614 0.671642
116 SER ILE ILE ASN PHE GLU LYS LEU 0.403509 0.661972
117 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.403141 0.794872
118 ALA THR ILE GLY THR ALA MET TYR LYS 0.402235 0.684932
119 LYS ARG LYS 0.4 0.626866
Similar Ligands (3D)
Ligand no: 1; Ligand: LYS ARG TRP ILE ILE MET 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
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