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 (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 4E5X - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
2 2X4Q - MSE ILE LEU GLY PRV VAL PHE PRQ VAL n/a n/a
3 2X4T ic50 = 7.33 uM ASN LEU VAL PRW MET VAL ALA THR VAL n/a n/a
4 1IM3 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
5 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 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: MET LEU ILE TYR SER MET TRP GLY LYS; Similar ligands found: 142
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 0.668919 0.880597
3 GLY LEU MET TRP LEU SER TYR PHE VAL 0.635762 0.939394
4 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.615854 0.797297
5 SER SER VAL ILE GLY VAL TRP TYR LEU 0.614379 0.850746
6 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.603659 0.821918
7 GLU LEU LYS ARG LYS MET ILE TYR MET 0.589404 0.726027
8 SER SER VAL VAL GLY VAL TRP TYR LEU 0.578947 0.835821
9 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.573171 0.895522
10 SER LEU LEU MET TRP ILE THR GLN SER 0.567742 0.867647
11 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.567073 0.743243
12 SER LEU LEU MET TRP ILE THR GLN LEU 0.564935 0.867647
13 GLU LEU ASN ARG LYS MET ILE TYR MET 0.55625 0.743243
14 SER LEU LEU MET TRP ILE THR GLN CYS 0.54717 0.867647
15 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.544304 0.833333
16 SER LEU LEU MET TRP ILE THR GLN ALA 0.544304 0.867647
17 SER LEU LEU MET TRP ILE THR GLN VAL 0.540881 0.867647
18 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.532544 0.77027
19 SER ARG TYR TRP ALA ILE ARG THR ARG 0.53012 0.783784
20 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.529762 0.84058
21 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.525714 0.869565
22 GLU LEU ARG ARG LYS MET MET TYR MET 0.513333 0.702703
23 ILE ASP TRP PHE GLU GLY LYS GLU 0.506173 0.818182
24 ASP SER LYS ASP VAL LYS GLU TRP TYR VAL ZN 0.506098 0.842857
25 VAL CYS TRP GLY GLU LEU MET ASN LEU 0.50303 0.811594
26 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.502994 0.838235
27 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.5 0.878788
28 ALA ILE PHE GLN SER SER MET THR LYS 0.5 0.779412
29 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.5 0.820895
30 ILE ASP TRP PHE ASP GLY LYS GLU 0.496933 0.791045
31 ASP SER TRP LYS ASP GLY CYS TYR 0.496815 0.835821
32 ILE ASP TRP PHE ASP GLY LYS ASP 0.49375 0.791045
33 ARG LEU TRP SER 0.489655 0.69863
34 ARG TYR PRO LEU THR PHE GLY TRP 0.48913 0.759494
35 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.488235 0.826087
36 PHE LEU SER TYR LYS 0.486111 0.787879
37 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.483871 0.849315
38 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.47619 0.759494
39 MET TYR TRP TYR PRO TYR 0.475309 0.791667
40 GLU LEU GLU LYS TRP ALA SER 0.474026 0.818182
41 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.471338 0.72973
42 ARG ARG ARG ARG SER TRP TYR 0.470968 0.716216
43 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.470588 0.7625
44 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.469512 0.768116
45 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.467066 0.743243
46 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.464286 0.7625
47 GLU LEU ASP LYS TRP ALA SER 0.462025 0.80597
48 ALA SER ASN GLU ASN TRP GLU THR MET 0.459627 0.826087
49 LYS GLN TRP ASP ASN TYR GLU PTR ILE TRP 0.459016 0.701299
50 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.456647 0.746667
51 ARG PHE PRO LEU THR PHE GLY TRP 0.456522 0.734177
52 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.45625 0.68
53 SER ILE ILE GLY PHE GLU LYS LEU 0.455696 0.742424
54 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.454545 0.820895
55 GLY GLY LYS LYS LYS TYR LYS LEU 0.454545 0.742424
56 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.454545 0.75
57 GLU LEU ASP HOX TRP ALA SER 0.453988 0.742857
58 SER GLU LEU GLU ILE LYS ARG TYR 0.453416 0.726027
59 LYS TRP LYS 0.451852 0.681818
60 LYS GLN TRP ASP ASN TYR GLU PHE ILE TRP 0.451429 0.768116
61 MET PHE SER ILE ASP ASN ILE LEU ALA 0.450617 0.724638
62 ASP TRP GLU ILE VAL 0.450331 0.712121
63 GLY GLY LYS LYS LYS TYR GLN LEU 0.449664 0.731343
64 ARG GLY TYR LEU TYR GLN GLY LEU 0.448718 0.671233
65 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.448454 0.7375
66 ILE LEU MET GLU HIS ILE HIS LYS LEU 0.447853 0.779412
67 SER ARG ILE ARG ILE ARG GLY TYR VAL ARG 0.447205 0.716216
68 GLU LEU ASP ORN TRP ALA SER 0.447205 0.791045
69 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.446328 0.736111
70 ARG GLY TYR VAL TYR GLN GLY LEU 0.44375 0.671233
71 ARG PRO MET THR TYR LYS GLY ALA LEU 0.443243 0.75
72 LYS ALA LEU TYR ASN PHE ALA THR MET 0.443114 0.797101
73 ARG ARG ILE TYR ASP LEU ILE GLU LEU 0.442424 0.662162
74 FME TYR PHE ILE ASN ILE LEU THR LEU 0.442424 0.768116
75 ASP ASN ARG LEU GLY LEU VAL TYR TRP PHE 0.442177 0.712121
76 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.44186 0.75
77 GLU LEU ASP LYS TRP ALA ASN 0.440994 0.73913
78 GLY GLY ARG LYS LYS TYR LYS LEU 0.440789 0.671233
79 GLY GLY LYS LYS LYS TYR ARG LEU 0.440789 0.671233
80 GLY GLY LYS LYS ARG TYR LYS LEU 0.440789 0.671233
81 GLU LEU ASP LYS TRP ALA GLY 0.440252 0.761194
82 LYS ALA VAL TYR ASN LEU ALA THR MET 0.439759 0.768116
83 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE 0.439306 0.69863
84 ASP GLU LEU GLU ILE LYS ALA TYR 0.4375 0.742424
85 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.436464 0.756757
86 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.436364 0.735294
87 ASP ASN TRP GLN ASN GLY THR SER 0.436364 0.753623
88 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.435754 0.736111
89 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.434783 0.701493
90 ALA LEU ASP LYS TRP ALA SER 0.433121 0.80597
91 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.431953 0.743243
92 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.43125 0.666667
93 ALA LEU ASP LYS TRP ASP 0.430464 0.746269
94 01W ARG TRP THR DAB MET LEU GLY 0.429348 0.651685
95 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.426901 0.662162
96 LEU TYR LEU VAL CYS GLY GLU ARG VAL 0.426035 0.671233
97 PHE TYR ARG ALA LEU MET 0.425926 0.69863
98 GLU LEU ASP NRG TRP ALA SER 0.425287 0.630952
99 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.424419 0.621622
100 ARG GLY TYR VAL TYR ESC GLY LEU GAL GLA 0.421875 0.721519
101 ASN ASP TRP LEU LEU PRO SER TYR 0.420765 0.813333
102 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.420455 0.780822
103 GLU GLN TYR LYS PHE TYR SER VAL 0.420382 0.791045
104 LEU TYR LEU VAL CYS GLY GLU ARG GLY 0.420118 0.671233
105 TYR GLN SER LYS LEU 0.418919 0.761194
106 LEU PRO PHE ASP LYS SER THR ILE MET 0.418478 0.808219
107 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.417582 0.671053
108 SER PRO LEU ASP SER LEU TRP TRP ILE 0.417143 0.808219
109 SER ILE ILE ASN PHE GLU LYS LEU 0.416149 0.695652
110 GLN GLU GLU TRP SEP THR VAL MET 0.415205 0.76
111 LEU ALA ILE TYR SER 0.414966 0.681818
112 GLU ALA ASP LYS TRP GLN SER 0.414634 0.764706
113 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.414634 0.720588
114 GLU LEU ASP LYS TYR ALA SER 0.414013 0.746269
115 ASP GLU ASP LYS TRP ASP ASP PHE 0.412903 0.701493
116 PRO GLN PHE SER LEU TRP LYS ARG 0.412791 0.850746
117 LEU GLU LYS ALA ARG GLY SER THR TYR 0.412429 0.716216
118 ALA ARG THR GLU LEU TYR ARG SER LEU 0.412121 0.689189
119 GLN TYR PHE MET TPO GLU PTR VAL ALA 0.412088 0.701299
120 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.410405 0.702703
121 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.409326 0.725
122 ALA TRP LEU PHE GLU ALA 0.408805 0.69697
123 GLU ASN ASP LYS TRP ALA SER 0.408537 0.753623
124 PHE LEU ALA TYR LYS 0.407895 0.712121
125 THR LYS ASN TYR LYS GLN THR SER VAL 0.407407 0.73913
126 SER LEU TYR ASN THR ILE ALA THR LEU 0.40625 0.695652
127 GLU GLN ASP LYS TRP ALA SER 0.406061 0.764706
128 LYS ALA VAL TYR ASN PHE ALA THR MET 0.405882 0.797101
129 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.404762 0.652174
130 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.404624 0.797101
131 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.404624 0.797101
132 SER LEU LYS ILE ASP ASN MET ASP 0.403727 0.724638
133 LYS TYR LYS 0.402985 0.636364
134 ARG PRO MET THR PHE LYS GLY ALA LEU 0.402116 0.7125
135 GLN VAL ASN PHE LEU GLY LYS 0.401235 0.676471
136 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.401198 0.662162
137 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.401099 0.753425
138 ILE SER TYR GLY ASN ASP ALA LEU MET PRO 0.40107 0.813333
139 ACE ILE TYR GLU SER LEU 0.4 0.742424
140 PRO ALA ILE LEU TYR ALA LEU LEU SER SER 0.4 0.835821
141 GLU LEU ASP HIS TRP ALA SER 0.4 0.753623
142 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.4 0.735294
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: 9
This union binding pocket(no: 1) in the query (biounit: 2x4t.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RW3 PLM 0.02102 0.42279 5.81818
2 3KYQ DPV 0.003389 0.45536 6
3 3G9E RO7 0.005273 0.40675 8
4 3FUR Z12 0.01392 0.40022 8
5 4MGA 27L 0.01573 0.4335 11
6 1ODZ MAN BMA 0.03386 0.40402 12
7 1MAI I3P 0.02132 0.41138 17
8 5OCA 9QZ 0.000293 0.52874 28
9 5VRH OLB 0.009258 0.43589 32
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