Receptor
PDB id Resolution Class Description Source Keywords
5T70 2.1 Å NON-ENZYME: IMMUNE KIR3DL1 IN COMPLEX WITH HLA-B*57:01 PRESENTING TSNLQEQIGW HOMO SAPIENS HUMAN LEUKOCYTE ANTIGEN IMMUNOGLOBULIN DOMAIN ANTIGEN PRESENIMMUNE SYSTEM
Ref.: MHC-I PEPTIDES GET OUT OF THE GROOVE AND ENABLE A N MECHANISM OF HIV-1 ESCAPE. NAT. STRUCT. MOL. BIOL. V. 24 387 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG G:302;
G:301;
G:303;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
THR SER ASN LEU GLN GLU GLN ILE GLY TRP C:1;
 Valid;
 none;
 Kd = 102 uM
1174.26 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5T70 2.1 Å NON-ENZYME: IMMUNE KIR3DL1 IN COMPLEX WITH HLA-B*57:01 PRESENTING TSNLQEQIGW HOMO SAPIENS HUMAN LEUKOCYTE ANTIGEN IMMUNOGLOBULIN DOMAIN ANTIGEN PRESENIMMUNE SYSTEM
Ref.: MHC-I PEPTIDES GET OUT OF THE GROOVE AND ENABLE A N MECHANISM OF HIV-1 ESCAPE. NAT. STRUCT. MOL. BIOL. V. 24 387 2017
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 3WUW - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
2 6V3J - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
3 5B39 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
4 5T6Z - THR SER THR LEU GLN GLU GLN ILE GLY TRP n/a n/a
5 5T70 Kd = 102 uM THR SER ASN LEU GLN GLU GLN ILE GLY TRP n/a n/a
6 5B38 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
7 3VH8 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 2DYP - ARG ILE ILE PRO ARG HIS LEU GLN LEU n/a n/a
2 6EWA - ILE LEU LYS GLU PRO VAL HIS GLY VAL n/a n/a
3 6EWO - ARG THR PHE SER PRO THR TYR GLY LEU n/a n/a
4 2X4Q - MSE ILE LEU GLY PRV VAL PHE PRQ VAL n/a n/a
5 2X4T ic50 = 7.33 uM ASN LEU VAL PRW MET VAL ALA THR VAL n/a n/a
6 1IM3 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
7 4N8V - MET LEU ILE TYR SER MET TRP GLY LYS n/a n/a
8 6V3J - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
9 5B39 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
10 5T6Z - THR SER THR LEU GLN GLU GLN ILE GLY TRP n/a n/a
11 5T70 Kd = 102 uM THR SER ASN LEU GLN GLU GLN ILE GLY TRP n/a n/a
12 5B38 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
13 3VH8 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
14 4PGC - PHE ALA PRO GLY ASN TYI PRO ALA LEU n/a n/a
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 2DYP - ARG ILE ILE PRO ARG HIS LEU GLN LEU n/a n/a
2 6EWA - ILE LEU LYS GLU PRO VAL HIS GLY VAL n/a n/a
3 6EWO - ARG THR PHE SER PRO THR TYR GLY LEU n/a n/a
4 2X4Q - MSE ILE LEU GLY PRV VAL PHE PRQ VAL n/a n/a
5 2X4T ic50 = 7.33 uM ASN LEU VAL PRW MET VAL ALA THR VAL n/a n/a
6 1IM3 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
7 4N8V - MET LEU ILE TYR SER MET TRP GLY LYS n/a n/a
8 6V3J - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
9 5B39 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
10 5T6Z - THR SER THR LEU GLN GLU GLN ILE GLY TRP n/a n/a
11 5T70 Kd = 102 uM THR SER ASN LEU GLN GLU GLN ILE GLY TRP n/a n/a
12 5B38 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
13 3VH8 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
14 4PGC - PHE ALA PRO GLY ASN TYI PRO ALA LEU n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: THR SER ASN LEU GLN GLU GLN ILE GLY TRP; Similar ligands found: 108
No: Ligand ECFP6 Tc MDL keys Tc
1 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 1 1
2 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.861538 0.983333
3 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.588608 0.893939
4 VAL CYS TRP GLY GLU LEU MET ASN LEU 0.575163 0.859375
5 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.568627 0.903226
6 ASP ASN TRP GLN ASN GLY THR SER 0.557823 0.916667
7 SER LEU LEU MET TRP ILE THR GLN SER 0.556291 0.890625
8 ALA SER ASN GLU ASN TRP GLU THR MET 0.554795 0.875
9 SER LEU LEU MET TRP ILE THR GLN LEU 0.549669 0.890625
10 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.538462 0.892308
11 SER LEU LEU MET TRP ILE THR GLN CYS 0.535484 0.890625
12 SER LEU LEU MET TRP ILE THR GLN ALA 0.532468 0.890625
13 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.532468 0.918033
14 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.52795 0.865672
15 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.52795 0.878788
16 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.527607 0.779412
17 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.526316 0.84127
18 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.518987 0.903226
19 ASP TRP GLU ILE VAL 0.507143 0.8
20 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.505952 0.808824
21 SER SER VAL ILE GLY VAL TRP TYR LEU 0.496855 0.888889
22 SER LEU LEU MET TRP ILE THR GLN VAL 0.49375 0.875
23 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.490683 0.791045
24 GLU LEU GLU LYS TRP ALA SER 0.490066 0.854839
25 GLU GLN ASP LYS TRP ALA SER 0.487013 0.83871
26 ACE ASN TRP GLU THR PHE 0.486486 0.822581
27 GLU LEU ASP ORN TRP ALA SER 0.48366 0.916667
28 MET LEU ILE TYR SER MET TRP GLY LYS 0.482759 0.84058
29 GLU ASN ASP LYS TRP ALA SER 0.480519 0.885246
30 GLU LEU ASP LYS TRP ALA SER 0.480519 0.901639
31 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.480226 0.763889
32 GLU LEU ASP NRG TRP ALA SER 0.478528 0.723684
33 PRO ALA TRP ASP GLU THR ASN LEU 0.478528 0.935484
34 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.477987 0.793651
35 GLU LEU ASP LYS TRP ALA ASN 0.477419 0.885246
36 TRP GLU GLU LEU 0.477273 0.783333
37 ILE ASP TRP PHE ASP GLY LYS GLU 0.475309 0.854839
38 ILE ASP TRP PHE GLU GLY LYS GLU 0.475309 0.825397
39 GLU ALA ASP LYS TRP GLN SER 0.470968 0.83871
40 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.47093 0.936508
41 THR SER THR THR SER VAL ALA SER SER TRP 0.468966 0.866667
42 SER ALA ASN SER PHE THR LEU ILE GLY GLU 0.467949 0.833333
43 GLU LEU ASP HOX TRP ALA SER 0.464968 0.84127
44 SER PRO LEU ASP SER LEU TRP TRP ILE 0.463415 0.84058
45 GLU LEU ASP HIS TRP ALA SER 0.462025 0.870968
46 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.459302 0.828571
47 SER SER VAL VAL GLY VAL TRP TYR LEU 0.459119 0.873016
48 ARG LEU TRP SER 0.455172 0.787879
49 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.454023 0.846154
50 GLU LEU ASP LYS TRP ALA GLY 0.451613 0.822581
51 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.450617 0.901639
52 ALA SER LEU ASN LEU PRO ALA VAL SER TRP 0.450292 0.852941
53 LEU LEU TRP ASN GLY PRO MET GLN VAL 0.448864 0.75
54 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.445714 0.855072
55 ILE ASP TRP PHE ASP GLY LYS ASP 0.444444 0.854839
56 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.442529 0.814286
57 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.442424 0.852459
58 ALA LEU ASP LYS TRP ALA SER 0.441558 0.901639
59 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.440994 0.850746
60 ALA TRP LEU PHE GLU ALA 0.44 0.754098
61 SER ILE ILE GLY PHE GLU LYS LEU 0.43871 0.803279
62 ARG VAL LYS GLU LYS TYR GLN HIS LEU TRP 0.438356 0.758065
63 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.436464 0.743243
64 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.435374 0.790323
65 PHE GLU ALA ASN GLY ASN LEU ILE 0.435065 0.8
66 MET ASN TRP ASN ILE 0.434783 0.816667
67 ASP SER TRP LYS ASP GLY CYS TYR 0.434524 0.830769
68 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.433333 0.779412
69 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.433333 0.739726
70 ALA ALA TRP LEU PHE GLU ALA 0.432258 0.754098
71 VAL ASP SER LYS ASN THR SER SER TRP 0.432099 0.934426
72 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.43038 0.816667
73 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.43038 0.820895
74 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.430303 0.83871
75 LEU LEU TRP ASN GLY PRO ILE ALA VAL 0.430233 0.808824
76 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.42953 0.774194
77 ALA LEU ASP LYS TRP ASP 0.42953 0.852459
78 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.428571 0.793651
79 GLY LEU MET TRP LEU SER TYR PHE VAL 0.427711 0.835821
80 ACE GLU TRP TRP TRP 0.425373 0.666667
81 SER GLY ILE PHE LEU GLU THR SER 0.424658 0.8
82 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.42246 0.743243
83 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.42246 0.756757
84 ASN ASP TRP LEU LEU PRO SER TYR 0.421348 0.830986
85 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.418301 0.816667
86 ALA SER ASN GLU ASN ILE GLU THR MET 0.417808 0.734375
87 PRO GLY LEU TRP 0.417808 0.822581
88 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.417178 0.857143
89 SER ILE ILE ASN PHE GLU LYS LEU 0.414013 0.819672
90 MET HIS PRO ALA GLN THR SER GLN TRP 0.413978 0.794521
91 PRO GLN PHE SER LEU TRP LYS ARG 0.412121 0.873016
92 LEU ALA SER LEU GLU SER GLN SER 0.411765 0.733333
93 TYR GLU TRP 0.411348 0.698413
94 THR LEU ILE ASP LEU THR GLU LEU ILE 0.408451 0.7
95 SER GLN TYR TYR TYR ASN SER LEU 0.406897 0.793651
96 VAL GLY LEU TRP LYS SER 0.406667 0.777778
97 TRP GLU TYR ILE PRO ASN VAL 0.404494 0.788732
98 SER ILE ILE GLN PHE GLU HIS LEU 0.403727 0.887097
99 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.403614 0.8125
100 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.403509 0.811594
101 ARG PHE PRO LEU THR PHE GLY TRP 0.403226 0.746667
102 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.403141 0.763158
103 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.402062 0.75641
104 PCA GLN TRP 0.401408 0.709677
105 GLY ASN PHE LEU GLN SER ARG 0.401274 0.757576
106 SER ARG TYR TRP ALA ILE ARG THR ARG 0.40113 0.8
107 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.4 0.731343
108 PHE GLU ASP LEU ARG VAL SER SER PHE 0.4 0.731343
Similar Ligands (3D)
Ligand no: 1; Ligand: THR SER ASN LEU GLN GLU GLN ILE GLY TRP; 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 : 5T70; Ligand: THR SER ASN LEU GLN GLU GLN ILE GLY TRP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5t70.bio1) has 70 residues
No: Leader PDB Ligand Sequence Similarity
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