Receptor
PDB id Resolution Class Description Source Keywords
6BJ3 1.9 Å NON-ENZYME: IMMUNE TCR55 IN COMPLEX WITH HIV(POL448-456)/HLA-B35 HOMO SAPIENS NON-AGONIST COMPLEX IMMUNE SYSTEM
Ref.: ISOLATION OF A STRUCTURAL MECHANISM FOR UNCOUPLING RECEPTOR SIGNALING FROM PEPTIDE-MHC BINDING. CELL V. 174 672 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 H:301;
H:303;
D:302;
H:302;
D:301;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ILE PRO LEU THR GLU GLU ALA GLU LEU C:1;
Valid;
none;
Kd = 17 uM
1011.12 n/a O=C([...
EDO A:301;
H:304;
D:303;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6BJ3 1.9 Å NON-ENZYME: IMMUNE TCR55 IN COMPLEX WITH HIV(POL448-456)/HLA-B35 HOMO SAPIENS NON-AGONIST COMPLEX IMMUNE SYSTEM
Ref.: ISOLATION OF A STRUCTURAL MECHANISM FOR UNCOUPLING RECEPTOR SIGNALING FROM PEPTIDE-MHC BINDING. CELL V. 174 672 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 6BJ8 - VAL PRO LEU THR GLU ASP ALA GLU LEU n/a n/a
2 6BJ3 Kd = 17 uM ILE PRO LEU THR GLU GLU ALA GLU LEU 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: ILE PRO LEU THR GLU GLU ALA GLU LEU; Similar ligands found: 124
No: Ligand ECFP6 Tc MDL keys Tc
1 ILE PRO LEU THR GLU GLU ALA GLU LEU 1 1
2 VAL PRO LEU THR GLU ASP ALA GLU LEU 0.788991 0.949153
3 SER ALA GLU PRO VAL PRO LEU GLN LEU 0.601626 0.903226
4 LEU PRO SER PHE GLU THR ALA LEU 0.596899 0.888889
5 THR PRO GLN ASP LEU ASN THR MET LEU 0.565891 0.861538
6 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.539568 0.830769
7 SER GLU CYS THR THR PRO CYS 0.533333 0.870968
8 LYS PRO SEP GLN GLU LEU 0.516667 0.779412
9 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.514286 0.890625
10 ASN LEU VAL PRO GLN VAL ALA THR VAL 0.507576 0.933333
11 ALA MET ALA PRO ARG THR LEU LEU LEU 0.507463 0.8
12 ASN PRO ARG ALA MET GLN ALA LEU LEU 0.507353 0.771429
13 LEU PRO PHE GLU ARG ALA THR ILE MET 0.506494 0.816901
14 ACE PRO GLN GLN ALA THR ASP ASP 0.504065 0.870968
15 ASN LEU VAL PRO SER VAL ALA THR VAL 0.503876 0.903226
16 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.5 0.863636
17 PRO GLU ALA THR ALA PRO PRO GLU GLU 0.5 0.887097
18 LYS LEU THR PRO LEU CYS VAL THR LEU 0.496183 0.918033
19 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.489933 0.84058
20 LEU PRO PRO VAL VAL ALA LYS GLU ILE 0.485507 0.868852
21 ASN LEU VAL PRO THR VAL ALA THR VAL 0.484375 0.933333
22 LEU PRO PHE GLU ARG ALA THR VAL MET 0.483871 0.802817
23 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.482993 0.753623
24 ASN LEU VAL PRO VAL VAL ALA THR VAL 0.48062 0.933333
25 ACE GLU ALA GLN THR ARG LEU 0.479675 0.651515
26 PHE PRO THR LYS ASP VAL ALA LEU 0.479167 0.919355
27 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.478571 0.764706
28 ASN LEU VAL PRO MET VAL ALA THR VAL 0.477941 0.875
29 GLU LEU PRO LEU VAL LYS ILE 0.477273 0.898305
30 ALA PHE ARG ILE PRO LEU THR ARG 0.475862 0.838235
31 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.47482 0.876923
32 LEU PRO GLU THR GLY 0.474576 0.949153
33 ARG LEU PRO ALA LYS ALA PRO LEU LEU 0.474453 0.75
34 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.469799 0.833333
35 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.469136 0.74026
36 MET THR SER ALA ILE GLY ILE LEU PRO VAL 0.468531 0.876923
37 GLY PRO THR ILE GLU GLU VAL ASP 0.468254 0.966102
38 THR PRO TYR ASP ILE ASN GLN MET LEU 0.466667 0.826087
39 ACE PRO ILE GLN GLU GLU 0.465517 0.866667
40 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.464286 0.80597
41 GLU ALA GLN THR ARG LEU 0.464 0.661538
42 VAL MET ALA PRO ARG ALA LEU LEU LEU 0.463235 0.728571
43 ALA VAL PRO ILE ALA GLN 0.46281 0.896552
44 ALA THR PRO PHE GLN GLU 0.462121 0.883333
45 ILE PRO ILE 0.460784 0.827586
46 LYS GLY PRO PRO ALA ALA LEU THR LEU 0.457143 0.934426
47 LYS PRO VAL LEU ARG THR ALA 0.456522 0.861538
48 LYS ALA PRO ARG ALY GLN LEU ALA THR LYS 0.456376 0.850746
49 THR LEU ILE ASP LEU THR GLU LEU ILE 0.45 0.694915
50 GLU PRO VAL GLU THR THR ASP TYR 0.449275 0.859375
51 ILE SER PRO ARG THR LEU ASP ALA TRP 0.449102 0.794521
52 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.448052 0.797101
53 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.447552 0.818182
54 ACE PRO VAL GLN GLU THR NH2 0.446281 0.916667
55 LEU PRO PHE GLU LYS SER THR VAL MET 0.444444 0.850746
56 SER GLY ILE PHE LEU GLU THR SER 0.444444 0.68254
57 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.443709 0.863636
58 VAL PRO LEU ARG PRO MET THR TYR 0.443709 0.746667
59 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.442177 0.876923
60 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.442177 0.876923
61 VAL MET ALA PRO ARG THR LEU PHE LEU 0.441558 0.777778
62 ASP ARG VAL GLU LEU ASN ALA PRO ARG GLN 0.439716 0.80597
63 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.43949 0.820895
64 ASN ARG PRO ILE LEU SER LEU 0.437956 0.823529
65 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.437909 0.757143
66 VAL PRO LEU 0.436893 0.844828
67 GLY THR SER SER PRO SER ALA ASP 0.436508 0.868852
68 THR THR ALA PRO SER LEU SER GLY LYS 0.435714 0.919355
69 ASP ILE ALA TYR TYR THR SER GLU PRO 0.435714 0.823529
70 LEU PRO PRO GLU GLU ARG LEU ILE 0.434783 0.80303
71 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.434211 0.90625
72 ASN LEU VAL PRO MET VAL ALA VAL VAL 0.433824 0.84127
73 SER MET PRO GLU LEU SER PRO VAL LEU 0.432836 0.848485
74 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.431507 0.811594
75 THR ARG ARG GLU THR GLN LEU 0.430894 0.666667
76 PRO GLU PRO THR ALA PRO PRO GLU GLU 0.427536 0.887097
77 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.426752 0.833333
78 ACE ILE GLU PRO ASJ 0.42623 0.866667
79 ACE TYR PRO ILE GLN GLU THR 0.425532 0.84375
80 ARG PRO MET THR PHE LYS GLY ALA LEU 0.424242 0.791667
81 ILE THR ASP GLN VAL PRO PHE SER VAL 0.423841 0.904762
82 ASN LEU VAL PRO MET VAL ALA ALA VAL 0.423358 0.84127
83 GLN MET PRO THR GLU ASP GLU TYR 0.422819 0.823529
84 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.422819 0.890625
85 ARG PRO MET THR TYR LYS GLY ALA LEU 0.421687 0.76
86 ALA SER ASN GLU ASN ALA GLU THR MET 0.420635 0.61194
87 MET CYS PRO ARG MET THR ALA VAL MET 0.42 0.8
88 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.42 0.742857
89 SER ALA PRO ASP THR ARG PRO ALA 0.41844 0.797101
90 GLU ALA THR GLN LEU MET ASN 0.417323 0.677419
91 ARG PRO LYS ARG ILE ALA 0.416058 0.772727
92 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.415493 0.646154
93 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.414815 0.698413
94 PRO THR PRO SER ALA PRO VAL PRO LEU 0.414062 0.888889
95 HIS SER ILE THR TYR LEU LEU PRO VAL 0.414013 0.814286
96 BOC ALA ALA PRO GLU 0.411765 0.78125
97 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.411392 0.838235
98 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.411348 0.835821
99 GLN ARG SER THR SEP THR PRO ASN VAL HIS 0.410959 0.768116
100 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.410256 0.828125
101 LEU PRO PHE ASP LYS THR THR ILE MET 0.410256 0.878788
102 LEU PRO PHE ASP LYS SER THR ILE MET 0.409938 0.865672
103 SER SER GLY LYS VAL PRO LEU SER 0.407407 0.918033
104 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.407407 0.77027
105 LEU ALA SER LEU GLU SER GLN SER 0.40678 0.672131
106 ALA THR ALA ALA ALA THR GLU ALA TYR 0.406504 0.609375
107 PRO PRO LEU ALA SER LYS 0.406015 0.901639
108 THR GLY VAL ALA LEU THR PRO PRO SER 0.405594 0.903226
109 ARG ARG ARG GLU ARG SER PRO THR ARG 0.405594 0.80597
110 ASP PHE ALA ASN THR PHE LEU PRO 0.405594 0.861538
111 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.403614 0.76
112 LYS THR LYS LEU LEU 0.403509 0.745763
113 SER LEU ALA ASN THR VAL ALA THR LEU 0.403226 0.629032
114 PTR VAL PRO MET LEU 0.402878 0.68
115 ALA ARG MLZ SER ALA PRO ALA THR 0.402778 0.774648
116 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.402597 0.868852
117 GLU LEU ALA ALA ILE GLY ILE LEU THR VAL 0.401515 0.728814
118 TYR PRO LYS ARG ILE ALA 0.401361 0.757143
119 ARG SER ALA SEP GLU PRO SER LEU 0.401316 0.767123
120 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.401316 0.753623
121 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.4 0.670732
122 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.4 0.733333
123 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.4 0.811594
124 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.4 0.809524
Similar Ligands (3D)
Ligand no: 1; Ligand: ILE PRO LEU THR GLU GLU ALA GLU LEU; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6BJ3; Ligand: ILE PRO LEU THR GLU GLU ALA GLU LEU; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 6bj3.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
1 2GWH PCI 5.39216
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