Receptor
PDB id Resolution Class Description Source Keywords
4N8V 2.5 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF KILLER CELL IMMUNOGLOBULIN-LIKE RECEPTO IN COMPLEX WITH HLA-A HOMO SAPIENS ANTIGEN PRESENTATION CELL LYSING KIR BINDING MEMBRANE KIACTIVATING KIR IMMUNE SYSTEM
Ref.: ACTIVATING KILLER CELL IMMUNOGLOBULIN-LIKE RECEPTOR BINDS TO HLA-A*11 PROC.NATL.ACAD.SCI.USA V. 111 2662 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MET LEU ILE TYR SER MET TRP GLY LYS C:1;
F:1;
 Valid;
Valid;
 none;
none;
 submit data
1129.44 n/a S(CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2X4T 2.3 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF MHC CLASS I HLA-A2.1 BOUND TO A PEIODATE-CLEAVABLE PEPTIDE HOMO SAPIENS MHC CLASS I IMMUNOGLOBULIN DOMAIN HOST-VIRUS INTERACTION GLYCATION AMYLOIDOSIS AMYLOID PHOTOCLEAVABLE PEPTIDE IMMUNE RESPONSE IMMUNE SYSTEM
Ref.: CLASS I MAJOR HISTOCOMPATIBILITY COMPLEXES LOADED BY A PERIODATE TRIGGER. J.AM.CHEM.SOC. V. 131 12305 2009
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 6EWA - ILE LEU LYS GLU PRO VAL HIS GLY VAL n/a n/a
2 6EWO - ARG THR PHE SER PRO THR TYR GLY LEU n/a n/a
3 2X4Q - MSE ILE LEU GLY PRV VAL PHE PRQ VAL n/a n/a
4 2X4T ic50 = 7.33 uM ASN LEU VAL PRW MET VAL ALA THR VAL n/a n/a
5 1IM3 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
6 4N8V - MET LEU ILE TYR SER MET TRP GLY LYS 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: MET LEU ILE TYR SER MET TRP GLY LYS; Similar ligands found: 131
No: Ligand ECFP6 Tc MDL keys Tc
1 MET LEU ILE TYR SER MET TRP GLY LYS 1 1
2 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.660131 0.895522
3 GLY LEU MET TRP LEU SER TYR PHE VAL 0.608974 0.940298
4 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.595376 0.810811
5 SER SER VAL ILE GLY VAL TRP TYR LEU 0.584906 0.852941
6 ASP SER TRP LYS ASP GLY CYS TYR 0.574074 0.852941
7 GLU LEU LYS ARG LYS MET ILE TYR MET 0.572327 0.739726
8 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.568047 0.824324
9 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.563218 0.835616
10 SER SER VAL VAL GLY VAL TRP TYR LEU 0.556962 0.838235
11 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.556213 0.910448
12 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.552326 0.756757
13 SER LEU LEU MET TRP ILE THR GLN SER 0.546584 0.882353
14 GLU LEU ASN ARG LYS MET ILE TYR MET 0.541667 0.756757
15 SER LEU LEU MET TRP ILE THR GLN LEU 0.540373 0.882353
16 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.537037 0.791045
17 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.534483 0.842857
18 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.527607 0.835821
19 SER LEU LEU MET TRP ILE THR GLN CYS 0.527273 0.882353
20 SER LEU LEU MET TRP ILE THR GLN ALA 0.52439 0.882353
21 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.517045 0.895522
22 ILE ASP TRP PHE GLU GLY LYS GLU 0.51497 0.820895
23 GLU LEU ARG ARG LYS MET MET TYR MET 0.506329 0.716216
24 ALA THR ILE GLY THR ALA MET TYR LYS 0.506098 0.808824
25 ILE ASP TRP PHE ASP GLY LYS GLU 0.505952 0.794118
26 SER ARG TYR TRP ALA ILE ARG THR ARG 0.505747 0.797297
27 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.505682 0.783784
28 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.505495 0.884058
29 ILE ASP TRP PHE ASP GLY LYS ASP 0.50303 0.794118
30 ALA ILE PHE GLN SER SER MET THR LYS 0.5 0.794118
31 TYR MET TRP ASP GLY TRP TYR MET QJE 0.497143 0.875
32 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.497076 0.852941
33 GLU LEU GLU LYS TRP ALA SER 0.49375 0.820895
34 VAL CYS TRP GLY GLU LEU MET ASN LEU 0.491228 0.826087
35 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.489691 0.775
36 SER LEU LEU MET TRP ILE THR GLN VAL 0.488235 0.867647
37 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.484848 0.823529
38 GLU LEU ASP LYS TRP ALA SER 0.484663 0.808824
39 PHE LEU SER TYR LYS 0.483221 0.791045
40 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.482759 0.84058
41 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.482233 0.772152
42 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.481675 0.851351
43 VAL GLY LEU TRP LYS SER 0.480263 0.75
44 MET TYR TRP TYR PRO TYR 0.47619 0.794521
45 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.470588 0.823529
46 ARG LEU TRP SER 0.470588 0.712329
47 ARG TYR PRO LEU THR PHE GLY TRP 0.46875 0.772152
48 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.464286 0.693333
49 GLU LEU ASP LYS TRP ALA ASN 0.463855 0.768116
50 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.461988 0.684211
51 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.461538 0.782609
52 GLU LEU ASP LYS TRP ALA GLY 0.457317 0.764706
53 ALA MET TYR LYS 0.454545 0.746269
54 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.454545 0.743243
55 ASP PHE GLU LYS GLU GLY TYR SER LEU 0.452941 0.823529
56 GLU LEU ASP HOX TRP ALA SER 0.452381 0.757143
57 ALA SER ASN GLU ASN TRP GLU THR MET 0.451807 0.84058
58 GLU LEU ASP ORN TRP ALA SER 0.451807 0.794118
59 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.448276 0.775
60 ALA LEU ASP LYS TRP ALA SER 0.447853 0.808824
61 LYS TRP LYS 0.447552 0.701493
62 ALA LEU ASP LYS TRP ASP 0.44586 0.764706
63 ILE LEU MET GLU HIS ILE HIS LYS LEU 0.443114 0.797101
64 GLY GLY LYS LYS LYS TYR LYS LEU 0.442953 0.746269
65 SER GLU LEU GLU ILE LYS ARG TYR 0.440476 0.739726
66 GLY GLY LYS LYS LYS TYR GLN LEU 0.43871 0.746269
67 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.437158 0.739726
68 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.436464 0.746667
69 SER ILE ILE GLY PHE GLU LYS LEU 0.436364 0.746269
70 MET PHE SER ILE ASP ASN ILE LEU ALA 0.434524 0.73913
71 PRO GLY LEU TRP LYS SER 0.434524 0.791045
72 GLU LEU ASP NRG TRP ALA SER 0.432584 0.642857
73 ARG PHE PRO LEU THR PHE GLY TRP 0.432292 0.746835
74 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.432039 0.7625
75 GLU ASN ASP LYS TRP ALA SER 0.431953 0.768116
76 GLU ALA ASP LYS TRP GLN SER 0.431953 0.779412
77 ACE ILE TYR GLU SER LEU 0.430464 0.731343
78 THR PHE ALY SER ILE MET LYS 0.430233 0.753623
79 SER ALA ASN SER PHE THR LEU ILE GLY GLU 0.429412 0.720588
80 GLU GLN ASP LYS TRP ALA SER 0.429412 0.779412
81 FME TYR PHE ILE ASN ILE LEU THR LEU 0.429412 0.782609
82 ASP GLU LEU GLU ILE LYS ALA TYR 0.427711 0.761194
83 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.427027 0.739726
84 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.425743 0.75
85 GLY GLY ARG LYS LYS TYR LYS LEU 0.425 0.684932
86 GLY GLY LYS LYS ARG TYR LYS LEU 0.425 0.684932
87 GLY GLY LYS LYS LYS TYR ARG LEU 0.425 0.684932
88 ASP TRP GLU ILE VAL 0.424051 0.716418
89 TYR GLN SER LYS LEU 0.423841 0.776119
90 GLU GLN TYR LYS PHE TYR SER VAL 0.423313 0.80597
91 ARG PRO MET THR TYR LYS GLY ALA LEU 0.42268 0.7625
92 ASP ASN TRP GLN ASN GLY THR SER 0.421053 0.768116
93 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.420765 0.76
94 ASN ASP TRP LEU LEU PRO SER TYR 0.420213 0.826667
95 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.420213 0.76
96 GLU LEU ASP LYS TYR ALA SER 0.419753 0.75
97 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.419355 0.716418
98 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.419162 0.72973
99 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.418994 0.811594
100 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.418994 0.811594
101 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.417112 0.763158
102 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.416667 0.68
103 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.416185 0.675676
104 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.414365 0.712329
105 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.414201 0.75
106 GAL TRP LYS TYR LEU PHB 0.413793 0.777778
107 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.413408 0.635135
108 LEU PRO PHE ASP LYS SER THR ILE MET 0.412698 0.810811
109 01W ARG TRP THR DAB MET LEU GLY 0.411458 0.662921
110 LEU GLU LYS ALA ARG GLY SER THR TYR 0.409836 0.72973
111 ARG GLY TYR LEU TYR GLN GLY LEU 0.409639 0.684932
112 MET ASP TRP ASN MET HIS ALA ALA 0.409091 0.771429
113 LEU LEU TRP ASN GLY PRO MET GLN VAL 0.408377 0.797297
114 PHE LEU ALA TYR LYS 0.407643 0.731343
115 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.407035 0.7375
116 ARG GLY TYR VAL TYR GLN GLY LEU 0.405882 0.684932
117 VAL ASP SER LYS ASN THR SER SER TRP 0.405714 0.811594
118 ASP GLU ASP LYS TRP ASP ASP PHE 0.404908 0.720588
119 SER ILE ILE ASN PHE GLU LYS LEU 0.404762 0.710145
120 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.404494 0.684932
121 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.404494 0.675676
122 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.404494 0.716216
123 LEU ALA ILE TYR SER 0.403974 0.686567
124 CYS THR GLU LEU LYS LEU SER ASP TYR 0.403509 0.779412
125 SER PRO LEU ASP SER LEU TRP TRP ILE 0.403315 0.810811
126 ALA TRP LEU PHE GLU ALA 0.402439 0.701493
127 LYS VAL LEU SER LYS ILE PHE MYR 0.402235 0.764706
128 GLN VAL ASN PHE LEU GLY LYS 0.401198 0.691176
129 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.40113 0.684932
130 GLU LEU ASP HIS TRP ALA SER 0.4 0.757143
131 PHE TYR ARG ALA LEU MET 0.4 0.712329
Similar Ligands (3D)
Ligand no: 1; Ligand: MET LEU ILE TYR SER MET TRP GLY LYS; 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 : 2X4T; Ligand: ASN LEU VAL PRW MET VAL ALA THR VAL; 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: 2x4t.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
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