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 222 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 (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 4JFF Kd = 600 pM GLU LEU ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
2 4JFD Kd = 36 uM GLU LEU ALA ALA ILE GLY ILE LEU THR VAL 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 5EU6 - TYR LEU GLU PRO GLY PRO VAL THR VAL n/a n/a
18 1BD2 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
19 6BJ3 Kd = 17 uM ILE PRO LEU THR GLU GLU ALA GLU LEU n/a n/a
20 5C0B - ARG GLN PHE GLY PRO ASP PHE PRO THR ILE n/a n/a
21 5C07 - TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA n/a n/a
22 5C0C - ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA n/a n/a
23 5BS0 Kd = 76.7 nM GLU SER ASP PRO ILE VAL ALA GLN TYR n/a n/a
24 6D78 - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
25 3QDJ - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
26 1MI5 Kd ~ 10 uM PHE LEU ARG GLY ARG ALA TYR GLY LEU n/a n/a
27 3VXS - ARG TYR PRO LEU THR LEU GLY TRP CYS PHE n/a n/a
28 3VXR - ARG TYR PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
29 4G9F - LYS ARG TRP ILE ILE MET GLY LEU ASN LYS n/a n/a
30 4G8G - LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS n/a n/a
50% Homology Family (44)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 4JFF Kd = 600 pM GLU LEU ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
2 4JFD Kd = 36 uM GLU LEU ALA ALA ILE GLY ILE LEU THR VAL n/a n/a
3 2F53 - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
4 2P5E - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
5 2BNQ Kd = 5 uM SER LEU LEU MET TRP ILE THR GLN VAL n/a n/a
6 2BNR Kd = 13.3 uM SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
7 2PYE - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
8 2P5W - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
9 3VXM - ARG PHE PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
10 5JZI - LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL n/a n/a
11 5HHM - GLY ILE LEU GLY LEU VAL PHE THR LEU n/a n/a
12 2VLK - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
13 2VLJ - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
14 1OGA - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
15 2VLR - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
16 5ISZ Kd = 27 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
17 3QFJ - LEU LEU PHE GLY PHE PRO VAL TYR VAL n/a n/a
18 5IVX Kd ~ 0.54 uM ARG GLY PRO GLY ARG ALA PHE VAL THR ILE n/a n/a
19 5EU6 - TYR LEU GLU PRO GLY PRO VAL THR VAL n/a n/a
20 1BD2 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
21 6BJ8 - VAL PRO LEU THR GLU ASP ALA GLU LEU n/a n/a
22 6BJ3 Kd = 17 uM ILE PRO LEU THR GLU GLU ALA GLU LEU n/a n/a
23 5JHD Kd = 37 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
24 4NQD - 2LJ C12 H20 N4 O6 CC/C=N/C1=....
25 4LCW - 1VY C12 H16 N4 O7 CC1=C(N(C2....
26 4L4V Kd = 1.65 uM 1VY C12 H16 N4 O7 CC1=C(N(C2....
27 2JCC - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
28 2UWE - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
29 1LP9 - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
30 5C09 - TYR LEU GLY GLY PRO ASP PHE PRO THR ILE n/a n/a
31 5C0A - MET VAL TRP GLY PRO ASP PRO LEU TYR VAL n/a n/a
32 5C08 - ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL n/a n/a
33 5C0B - ARG GLN PHE GLY PRO ASP PHE PRO THR ILE n/a n/a
34 5C07 - TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA n/a n/a
35 5C0C - ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA n/a n/a
36 5BS0 Kd = 76.7 nM GLU SER ASP PRO ILE VAL ALA GLN TYR n/a n/a
37 6D78 - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
38 3QDJ - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
39 1MI5 Kd ~ 10 uM PHE LEU ARG GLY ARG ALA TYR GLY LEU n/a n/a
40 3VXS - ARG TYR PRO LEU THR LEU GLY TRP CYS PHE n/a n/a
41 3VXR - ARG TYR PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
42 1MWA - GLU GLN TYR LYS PHE TYR SER VAL n/a n/a
43 4G9F - LYS ARG TRP ILE ILE MET GLY LEU ASN LYS n/a n/a
44 4G8G - LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ILE PRO LEU THR GLU GLU ALA GLU LEU; Similar ligands found: 121
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 LEU PRO GLU THR GLY 0.504348 0.949153
15 ACE PRO GLN GLN ALA THR ASP ASP 0.504065 0.870968
16 ASN LEU VAL PRO SER VAL ALA THR VAL 0.503876 0.903226
17 PRO GLU ALA THR ALA PRO PRO GLU GLU 0.5 0.887097
18 GLY GLU ARG THR ILE PRO ILE THR ARG GLU 0.5 0.863636
19 LYS LEU THR PRO LEU CYS VAL THR LEU 0.496183 0.918033
20 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.489933 0.84058
21 LEU PRO PRO VAL VAL ALA LYS GLU ILE 0.485507 0.868852
22 ASN LEU VAL PRO THR VAL ALA THR VAL 0.484375 0.933333
23 LEU PRO PHE GLU ARG ALA THR VAL MET 0.483871 0.802817
24 ALA LEU PRO HIS ALA ILE LEU ARG LEU 0.482993 0.753623
25 ASP ILE ALA TYR TYR THR SER GLU PRO 0.481481 0.823529
26 ASN LEU VAL PRO VAL VAL ALA THR VAL 0.48062 0.933333
27 ACE GLU ALA GLN THR ARG LEU 0.479675 0.651515
28 PHE PRO THR LYS ASP VAL ALA LEU 0.479167 0.919355
29 ARG GLN PRO ALA LYS ALA PRO LEU LEU 0.478571 0.764706
30 ASN LEU VAL PRO MET VAL ALA THR VAL 0.477941 0.875
31 GLU LEU PRO LEU VAL LYS ILE 0.477273 0.898305
32 ALA PHE ARG ILE PRO LEU THR ARG 0.475862 0.838235
33 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.47482 0.876923
34 ARG LEU PRO ALA LYS ALA PRO LEU LEU 0.474453 0.75
35 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.469799 0.833333
36 ARG GLN ALA SEP ILE GLU LEU PRO SER MET 0.469136 0.74026
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 ILE PRO ILE 0.460784 0.827586
45 ASP ARG VAL GLU LEU ASN ALA PRO ARG GLN 0.457746 0.80597
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 ILE SER PRO ARG THR LEU ASP ALA TRP 0.449102 0.794521
49 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.448052 0.797101
50 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.447552 0.818182
51 ACE PRO VAL GLN GLU THR NH2 0.446281 0.916667
52 LEU PRO PHE GLU LYS SER THR VAL MET 0.444444 0.850746
53 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.443709 0.863636
54 VAL PRO LEU ARG PRO MET THR TYR 0.443709 0.746667
55 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.442177 0.876923
56 MET THR SER ALA ILE GLY ILE LEU PRO VAL 0.442177 0.861538
57 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.442177 0.876923
58 VAL MET ALA PRO ARG THR LEU PHE LEU 0.441558 0.777778
59 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.43949 0.820895
60 ASN ARG PRO ILE LEU SER LEU 0.437956 0.823529
61 ARG ILE ILE PRO ARG HIS LEU GLN LEU 0.437909 0.757143
62 GLY THR SER SER PRO SER ALA ASP 0.436508 0.868852
63 ARG ARG ARG GLU ARG SER PRO THR ARG 0.435714 0.80597
64 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.434783 0.835821
65 LEU PRO PRO GLU GLU ARG LEU ILE 0.434783 0.80303
66 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.434211 0.90625
67 ASN LEU VAL PRO MET VAL ALA VAL VAL 0.433824 0.84127
68 SER MET PRO GLU LEU SER PRO VAL LEU 0.432836 0.848485
69 GLU PRO VAL GLU THR THR ASP TYR 0.431655 0.84375
70 ALA ASN SER ARG ALA PRO THR SER ILE ILE 0.431507 0.811594
71 THR ARG ARG GLU THR GLN LEU 0.430894 0.666667
72 PRO GLU PRO THR ALA PRO PRO GLU GLU 0.427536 0.887097
73 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.426752 0.833333
74 ACE ILE GLU PRO ASJ 0.42623 0.866667
75 ACE TYR PRO ILE GLN GLU THR 0.425532 0.84375
76 ARG PRO MET THR PHE LYS GLY ALA LEU 0.424242 0.791667
77 ILE THR ASP GLN VAL PRO PHE SER VAL 0.423841 0.904762
78 ASN LEU VAL PRO MET VAL ALA ALA VAL 0.423358 0.84127
79 GLN MET PRO THR GLU ASP GLU TYR 0.422819 0.823529
80 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.422819 0.890625
81 ARG PRO MET THR TYR LYS GLY ALA LEU 0.421687 0.76
82 ALA SER ASN GLU ASN ALA GLU THR MET 0.420635 0.61194
83 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.42 0.742857
84 MET CYS PRO ARG MET THR ALA VAL MET 0.42 0.8
85 SER ALA PRO ASP THR ARG PRO ALA 0.41844 0.797101
86 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.417391 0.816667
87 GLU ALA THR GLN LEU MET ASN 0.417323 0.677419
88 ARG PRO LYS ARG ILE ALA 0.416058 0.772727
89 THR GLY VAL ALA LEU THR PRO PRO SER 0.416 0.9
90 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.415493 0.646154
91 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.414815 0.809524
92 SER SER GLY LYS VAL PRO LEU SER 0.414815 0.918033
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 LYS LEU TYR GLN ASN PRO THR THR TYR ILE 0.411392 0.838235
97 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.410256 0.828125
98 LEU PRO PHE ASP LYS THR THR ILE MET 0.410256 0.878788
99 LEU PRO PHE ASP LYS SER THR ILE MET 0.409938 0.865672
100 ASP ILE ASN TYS TYS THR SER GLU PRO 0.408163 0.666667
101 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.407407 0.77027
102 ARG LEU TYR GLN ASN PRO THR THR TYR ILE 0.407407 0.77027
103 ACE PRO ASP PTR GLU ASN LEU 0.407143 0.72973
104 LEU ALA SER LEU GLU SER GLN SER 0.40678 0.672131
105 ALA THR ALA ALA ALA THR GLU ALA TYR 0.406504 0.609375
106 CYS THR PRO SER ARG 0.40458 0.764706
107 SER LEU SER ARG THR PRO ALA ASP GLY ARG 0.403974 0.820895
108 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.403614 0.76
109 LYS THR LYS LEU LEU 0.403509 0.745763
110 SER LEU ALA ASN THR VAL ALA THR LEU 0.403226 0.629032
111 PTR VAL PRO MET LEU 0.402878 0.68
112 ALA ARG MLZ SER ALA PRO ALA THR 0.402778 0.774648
113 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.402597 0.868852
114 GLU LEU ALA ALA ILE GLY ILE LEU THR VAL 0.401515 0.728814
115 TYR PRO LYS ARG ILE ALA 0.401361 0.757143
116 ARG PRO PRO ILE PHE ILE ARG ARG LEU 0.401316 0.753623
117 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.4 0.733333
118 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.4 0.726027
119 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.4 0.811594
120 ALA PRO ASP THR ARG PRO 0.4 0.808824
121 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.4 0.670732
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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