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 (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 3WUW - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
2 5B39 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
3 5T6Z - THR SER THR LEU GLN GLU GLN ILE GLY TRP n/a n/a
4 5T70 Kd = 102 uM THR SER ASN LEU GLN GLU GLN ILE GLY TRP n/a n/a
5 5B38 - LEU SER SER PRO VAL THR LYS SER PHE n/a n/a
6 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 65 families.
1 2DYP - ARG ILE ILE PRO ARG HIS LEU GLN LEU n/a n/a
2 3WUW - 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
8 4PGC - PHE ALA PRO GLY ASN TYI PRO ALA LEU n/a n/a
9 4E5X - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
10 2X4Q - MSE ILE LEU GLY PRV VAL PHE PRQ VAL n/a n/a
11 2X4T ic50 = 7.33 uM ASN LEU VAL PRW MET VAL ALA THR VAL n/a n/a
12 1IM3 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
13 4N8V - MET LEU ILE TYR SER MET TRP GLY LYS n/a n/a
14 1QO3 - ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 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 43 families.
1 2DYP - ARG ILE ILE PRO ARG HIS LEU GLN LEU n/a n/a
2 3WUW - 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
8 4PGC - PHE ALA PRO GLY ASN TYI PRO ALA LEU n/a n/a
9 4E5X - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
10 2X4Q - MSE ILE LEU GLY PRV VAL PHE PRQ VAL n/a n/a
11 2X4T ic50 = 7.33 uM ASN LEU VAL PRW MET VAL ALA THR VAL n/a n/a
12 1IM3 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
13 4N8V - MET LEU ILE TYR SER MET TRP GLY LYS n/a n/a
14 1QO3 - ARG GLY PRO GLY ARG ALA PHE VAL THR ILE n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: THR SER ASN LEU GLN GLU GLN ILE GLY TRP; Similar ligands found: 93
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 0.582278 0.893939
4 VAL CYS TRP GLY GLU LEU MET ASN LEU 0.572368 0.859375
5 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.56 0.903226
6 ALA SER ASN GLU ASN TRP GLU THR MET 0.547945 0.875
7 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.54491 0.892308
8 ASP ASN TRP GLN ASN GLY THR SER 0.540541 0.916667
9 SER LEU LEU MET TRP ILE THR GLN SER 0.539474 0.890625
10 SER LEU LEU MET TRP ILE THR GLN LEU 0.536424 0.890625
11 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.532895 0.84127
12 SER LEU LEU MET TRP ILE THR GLN VAL 0.522581 0.890625
13 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.519737 0.901639
14 SER LEU LEU MET TRP ILE THR GLN CYS 0.519231 0.890625
15 SER LEU LEU MET TRP ILE THR GLN ALA 0.516129 0.890625
16 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.512195 0.808824
17 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.509677 0.903226
18 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.509091 0.779412
19 ASP TRP GLU ILE VAL 0.5 0.783333
20 SER SER VAL ILE GLY VAL TRP TYR LEU 0.496855 0.873016
21 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.488372 0.763889
22 MET LEU ILE TYR SER MET TRP GLY LYS 0.488235 0.826087
23 ILE ASP TRP PHE ASP GLY LYS GLU 0.487342 0.83871
24 ILE ASP TRP PHE GLU GLY LYS GLU 0.487342 0.809524
25 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.48503 0.920635
26 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.478261 0.791045
27 VAL ASP SER LYS ASN THR SER SER TRP 0.477124 0.934426
28 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.475 0.863636
29 GLU LEU GLU LYS TRP ALA SER 0.472973 0.83871
30 THR SER THR THR SER VAL ALA SER SER TRP 0.468966 0.85
31 GLU GLN ASP LYS TRP ALA SER 0.467105 0.83871
32 LYS GLN TRP ASP ASN TYR GLU PTR ILE TRP 0.465909 0.736111
33 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.465409 0.835821
34 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.463855 0.838235
35 SER ILE ILE GLY PHE GLU LYS LEU 0.463576 0.786885
36 GLU ASN ASP LYS TRP ALA SER 0.460526 0.885246
37 GLU LEU ASP LYS TRP ALA SER 0.460526 0.885246
38 GLU ALA ASP LYS TRP GLN SER 0.457516 0.83871
39 GLU LEU ASP LYS TRP ALA ASN 0.457516 0.868852
40 SER PRO LEU ASP SER LEU TRP TRP ILE 0.457317 0.826087
41 ILE ASP TRP PHE ASP GLY LYS ASP 0.455696 0.83871
42 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.455172 0.790323
43 LEU LEU GLU LEU ASP LYS TRP ALA NH2 0.455128 0.803279
44 GLU LEU ASP ORN TRP ALA SER 0.454545 0.9
45 SER SER VAL VAL GLY VAL TRP TYR LEU 0.45283 0.857143
46 MET ASN TRP ASN ILE 0.452555 0.816667
47 SER GLN LEU LYS ASN ASN ALA LYS GLU ILE 0.452055 0.774194
48 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.45098 0.8
49 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.450617 0.885246
50 ALA LEU ASP LYS TRP ALA SER 0.449664 0.885246
51 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.448485 0.852459
52 GLU LEU ASP NRG TRP ALA SER 0.448485 0.723684
53 TRP GLU GLU LEU 0.447761 0.766667
54 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.443182 0.855072
55 GLU LEU ASP HOX TRP ALA SER 0.443038 0.84127
56 ACE ASN TRP GLU THR PHE 0.442308 0.822581
57 LYS GLN TRP ASP ASN TYR GLU PHE ILE TRP 0.441176 0.8125
58 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.438596 0.815385
59 GLU LEU ASP LYS TRP ALA GLY 0.437909 0.806452
60 ALA LEU ASP LYS TRP ASP 0.4375 0.819672
61 ACE GLU TRP TRP TRP 0.43609 0.666667
62 ALA TRP LEU PHE GLU ALA 0.433333 0.737705
63 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.433333 0.743243
64 PHE GLU ALA ASN GLY ASN LEU ILE 0.432258 0.8
65 SER ILE ILE ASN PHE GLU LYS LEU 0.431373 0.819672
66 GLU LEU ASP HIS TRP ALA SER 0.43125 0.854839
67 ARG LEU TRP SER 0.427586 0.787879
68 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.426966 0.739726
69 ALA ALA TRP LEU PHE GLU ALA 0.425806 0.737705
70 GLY LEU MET TRP LEU SER TYR PHE VAL 0.42515 0.820895
71 ASP SER LYS ASP VAL LYS GLU TRP TYR VAL ZN 0.42515 0.808824
72 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.423313 0.8125
73 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.422819 0.779412
74 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.419753 0.793651
75 ALA SER ASN GLU ASN ILE GLU THR MET 0.417808 0.734375
76 VAL SER GLN ASN LOV ILE VAL 0.416107 0.741935
77 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.413043 0.743243
78 TYR GLU TRP 0.411348 0.68254
79 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.410714 0.83871
80 PRO GLN PHE SER LEU TRP LYS ARG 0.409639 0.873016
81 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.409091 0.8
82 PCA GLN TRP 0.408451 0.709677
83 SER LEU LYS ILE ASP ASN GLU ASP 0.407895 0.786885
84 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.407609 0.756757
85 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.407407 0.84127
86 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.40625 0.727273
87 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.405063 0.820895
88 GLY ASN PHE LEU GLN SER ARG 0.403846 0.757576
89 GLU ILE ILE ASN PHE GLU LYS LEU 0.403846 0.725806
90 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.403509 0.811594
91 LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.402778 0.741935
92 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.401235 0.770492
93 SER GLN TYR TYR TYR ASN SER LEU 0.4 0.793651
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: 9
This union binding pocket(no: 1) in the query (biounit: 5t70.bio1) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1H0A I3P 0.04852 0.41335 6.32911
2 1M2Z BOG 0.03654 0.43099 7.00389
3 4UCC ZKW 0.02329 0.44225 9.87124
4 3OKI OKI 0.01954 0.4049 12.1212
5 3RV5 DXC 0.01868 0.47577 13.4831
6 1TV5 N8E 0.002791 0.48427 16.1616
7 3RGZ BLD 0.02453 0.41234 17.1717
8 4DK7 0KS 0.02219 0.40516 18.1818
9 5V4R MGT 0.00308 0.48195 20.9877
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