Receptor
PDB id Resolution Class Description Source Keywords
3VXR 2.4 Å NON-ENZYME: IMMUNE THE COMPLEX BETWEEN H27-14 TCR AND HLA-A24 BOUND TO HIV-1 NE 10(WT) PEPTIDE HOMO SAPIENS HIV-1 NEF IMMUNE SYSTEM HLA-A24 T CELL RECEPTOR MHC CLAIMMUNOGLOBURIN DOMAIN TCR MHC IMMUNE RESPONSE
Ref.: STRUCTURE OF TCR AND ANTIGEN COMPLEXES AT AN IMMUNO CTL EPITOPE IN HIV-1 INFECTION SCI REP V. 3 3097 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ARG TYR PRO LEU THR PHE GLY TRP CYS PHE C:1;
Valid;
none;
submit data
1275.54 n/a SCC(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3VXS 1.8 Å NON-ENZYME: IMMUNE THE COMPLEX BETWEEN H27-14 TCR AND HLA-A24 BOUND TO HIV-1 NE 10(6L) PEPTIDE HOMO SAPIENS HIV-1 NEF IMMUNE SYSTEM HLA-A24 T CELL RECEPTOR MHC CLAIMMUNOGLOBURIN DOMAIN TCR MHC IMMUNE RESPONSE
Ref.: STRUCTURE OF TCR AND ANTIGEN COMPLEXES AT AN IMMUNO CTL EPITOPE IN HIV-1 INFECTION SCI REP V. 3 3097 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 3VXS - ARG TYR PRO LEU THR LEU GLY TRP CYS PHE n/a n/a
2 3VXR - ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 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: ARG TYR PRO LEU THR PHE GLY TRP CYS PHE; Similar ligands found: 136
No: Ligand ECFP6 Tc MDL keys Tc
1 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 1 1
2 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.864706 0.986667
3 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.85119 0.96
4 ARG TYR PRO LEU THR PHE GLY TRP 0.837349 0.96
5 ARG PHE PRO LEU THR PHE GLY TRP 0.795181 0.933333
6 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.684492 0.934211
7 ARG THR PHE SER PRO THR TYR GLY LEU 0.610169 0.921053
8 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.571429 0.786667
9 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.556701 0.815789
10 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.55102 0.868421
11 ILE SER PRO ARG THR LEU ASP ALA TRP 0.532663 0.909091
12 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.531579 0.934211
13 ALA PHE ARG ILE PRO LEU THR ARG 0.521978 0.855263
14 MET TRP ARG PRO TRP 0.519337 0.805195
15 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.518519 0.786667
16 ARG PRO MET THR TYR LYS GLY ALA LEU 0.517766 0.873418
17 MET TYR TRP TYR PRO TYR 0.513967 0.769231
18 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.512821 0.807692
19 ARG PRO MET THR PHE LYS GLY ALA LEU 0.51269 0.835443
20 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.510309 0.8875
21 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.510204 0.831169
22 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.509901 0.815789
23 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.502618 0.909091
24 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.5 0.846154
25 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.497268 0.826667
26 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.497207 0.907895
27 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.495238 0.868421
28 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.492462 0.866667
29 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.489474 0.84
30 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.486486 0.8
31 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.486486 0.8
32 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.485876 0.813333
33 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.485714 0.886076
34 ASN ASP TRP LEU LEU PRO SER TYR 0.479592 0.87013
35 VAL PRO LEU ARG PRO MET THR TYR 0.478947 0.884615
36 LEU PHE GLY TYR PRO VAL TYR VAL 0.478022 0.8
37 ARG LEU TYR HIS SEP LEU PRO ALA 0.477157 0.841463
38 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.47619 0.779221
39 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.47343 0.8625
40 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.471429 0.841463
41 ALA PRO ALA TRP LEU PHE GLU ALA 0.471204 0.763158
42 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.468599 0.897436
43 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.467662 0.894737
44 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.464286 0.815789
45 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.463768 0.881579
46 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.463158 0.831169
47 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.462687 0.828947
48 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.461929 0.844156
49 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.460465 0.853659
50 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.460396 0.855263
51 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.45933 0.85
52 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.45933 0.866667
53 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.456731 0.894737
54 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.456731 0.848101
55 ASN TYR THR PRO GLY PRO GLY THR ARG PHE 0.455446 0.907895
56 ARG SEP PRO VAL PHE SER 0.455026 0.753086
57 PHE SER ASP PRO TRP GLY GLY 0.455026 0.789474
58 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.454128 0.853659
59 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.453125 0.853333
60 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.45 0.855263
61 SER TRP PHE PRO 0.447674 0.763158
62 LEU PRO PHE ASP ARG THR THR ILE MET 0.447236 0.848101
63 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.447236 0.844156
64 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.446809 0.710526
65 VAL MET ALA PRO ARG THR LEU PHE LEU 0.446701 0.822785
66 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.445545 0.804878
67 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.444444 0.855263
68 SER SER TYR ARG ARG PRO VAL GLY ILE 0.443299 0.907895
69 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.442786 0.786667
70 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.441748 0.881579
71 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.439791 0.802632
72 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.439024 0.894737
73 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.439024 0.893333
74 ACE GLY PHE GLY VAL VAL PRO SER PHE TYR 0.436464 0.76
75 ASN GLN DPR TRP GLN 0.436464 0.72
76 ARG GLY PRO GLY CYS ALA PHE VAL THR ILE 0.436274 0.868421
77 ALA ARG SER HIS SEP TYR PRO ALA 0.435644 0.829268
78 SER PRO LEU ASP SER LEU TRP TRP ILE 0.435233 0.831169
79 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.435233 0.717949
80 ASP PHE GLU GLU ILE PRO GLY GLU TYR LEU 0.435 0.815789
81 ASN TYR THR PRO GLY PRO GLY ILE ARG PHE 0.434783 0.909091
82 ARG LEU TRP SER 0.433526 0.736842
83 ILE GLY PRO GLY ARG ALA PHE TYR THR 0.432836 0.868421
84 SER ARG TYR TRP ALA ILE ARG THR ARG 0.432161 0.818182
85 MET LEU ILE TYR SER MET TRP GLY LYS 0.432039 0.7625
86 ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.431373 0.88
87 ACE TRP ARG VAL PRO 0.430939 0.815789
88 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.430769 0.831169
89 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.43 0.906667
90 ARG THR TYR SEP GLY PRO MET ASN LYS VAL 0.428571 0.813953
91 MET HIS PRO ALA GLN THR SER GLN TRP 0.428571 0.8125
92 TRP GLU TYR ILE PRO ASN VAL 0.427861 0.831169
93 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.425743 0.805195
94 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.425 0.820513
95 LEU SER SER PRO VAL THR LYS SER PHE 0.424084 0.786667
96 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.423645 0.815789
97 PRO PRO ARG PRO ILE TYR ASN ARG ASN 0.423469 0.881579
98 THR THR ALA PRO PHE LEU SER GLY LYS 0.423469 0.779221
99 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.423469 0.76
100 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.422886 0.730769
101 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.422886 0.842105
102 LEU PRO PHE GLU ARG ALA THR VAL MET 0.42233 0.846154
103 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.42132 0.858974
104 LEU PRO PHE GLU ARG ALA THR ILE MET 0.418269 0.835443
105 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.41791 0.833333
106 ARG ARG ARG ARG TRP ARG GLU ARG GLN 0.416667 0.72
107 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.415385 0.802632
108 ASN ARG PRO VAL TYR ILE PRO ARG PRO PRO 0.415385 0.866667
109 ALA LEU TRP GLY PRO ASP PRO ALA ALA ALA 0.415 0.8
110 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.414508 0.786667
111 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.414141 0.8
112 GLY ASP CYS PHE SER LYS PRO ARG 0.414141 0.815789
113 ILE GLY PRO GLY ARG ALA PHE TYR ALA 0.412935 0.855263
114 ARG TYR GLY PHE VAL ALA ASN PHE 0.412698 0.736842
115 PHE LEU PRO HIS ALY TYR ASP VAL LYS LEU 0.412322 0.805195
116 ILE GLY PRO GLY ARG ALA PHE TYR VAL 0.411765 0.868421
117 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.411765 0.815789
118 HIS SER ILE THR TYR LEU LEU PRO VAL 0.410891 0.833333
119 DPN PRO DAR DTH NH2 0.409091 0.810811
120 MDL 0.409091 0.6625
121 ACE PRO TRP ALA THR CYS ASP SER NH2 0.408163 0.807692
122 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.40796 0.805195
123 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.40796 0.815789
124 ARG VAL SER PRO SER THR SER TYR THR PRO 0.407821 0.786667
125 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.407767 0.779221
126 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.407035 0.734177
127 SER THR GLY GLY VAL M3L LYS PRO HIS ARG 0.404545 0.817073
128 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.404145 0.802632
129 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.403226 0.75
130 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.403141 0.723684
131 1IP CYS PHE SER LYS PRO ARG 0.40201 0.807692
132 DHI PRO PHE HIS LEU LEU VAL TYR 0.401961 0.802632
133 SER SER VAL VAL GLY VAL TRP TYR LEU 0.401042 0.736842
134 TYR PRO LYS ARG ILE ALA 0.401042 0.828947
135 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.400966 0.805195
136 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.4 0.733333
Similar Ligands (3D)
Ligand no: 1; Ligand: ARG TYR PRO LEU THR PHE GLY TRP CYS PHE; 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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