Receptor
PDB id Resolution Class Description Source Keywords
6ID4 2.4 Å NON-ENZYME: IMMUNE DEFINING THE STRUCTURAL BASIS FOR HUMAN ALLOANTIBODY BINDING LEUKOCYTE ANTIGEN ALLELE HLA-A*11:01 HOMO SAPIENS IMMUNE SYSTEM
Ref.: DEFINING THE STRUCTURAL BASIS FOR HUMAN ALLOANTIBOD TO HUMAN LEUKOCYTE ANTIGEN ALLELE HLA-A*11:01. NAT COMMUN V. 10 893 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL E:402;
A:401;
B:102;
A:403;
D:601;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
ALA ILE PHE GLN SER SER MET THR LYS U:1;
T:1;
 Valid;
Valid;
 none;
none;
 Kd = 0.000000064 M
1013.21 n/a S(CCC...
PEG E:403;
F:801;
E:401;
B:101;
A:402;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6ID4 2.4 Å NON-ENZYME: IMMUNE DEFINING THE STRUCTURAL BASIS FOR HUMAN ALLOANTIBODY BINDING LEUKOCYTE ANTIGEN ALLELE HLA-A*11:01 HOMO SAPIENS IMMUNE SYSTEM
Ref.: DEFINING THE STRUCTURAL BASIS FOR HUMAN ALLOANTIBOD TO HUMAN LEUKOCYTE ANTIGEN ALLELE HLA-A*11:01. NAT COMMUN V. 10 893 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 6ID4 Kd = 0.000000064 M ALA ILE PHE GLN SER SER MET THR LYS n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 6ID4 Kd = 0.000000064 M ALA ILE PHE GLN SER SER MET THR LYS n/a n/a
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3GJF Kd = 46 nM SER LEU LEU MET TRP ILE THR GLN VAL n/a n/a
2 2ZPK - PRO ARG GLY TYR PRO GLY GLN VAL n/a n/a
3 3NIF - NIF C11 H15 N5 O S CCC1=NN2C(....
4 3ZDY - GLY ARG GLY ASP SER PRO n/a n/a
5 3ZE2 - GLY ARG GLY ASP SER PRO n/a n/a
6 2VDR - LEU GLY GLY ALA LYS GLN ARG GLY ASP VAL n/a n/a
7 3WFD - AXO C2 H5 N O C/C=N/O
8 4XTR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
9 1W72 Kd = 14 nM GLU ALA ASP PRO THR GLY HIS SER TYR n/a n/a
10 6O24 - CIT C6 H8 O7 C(C(=O)O)C....
11 6ID4 Kd = 0.000000064 M ALA ILE PHE GLN SER SER MET THR LYS n/a n/a
12 5X2N - ALA C3 H7 N O2 C[C@@H](C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ALA ILE PHE GLN SER SER MET THR LYS; Similar ligands found: 129
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ILE PHE GLN SER SER MET THR LYS 1 1
2 VAL GLN GLN GLU SER SER PHE VAL MET 0.577236 0.892857
3 LYS MET ASN THR GLN PHE THR ALA VAL 0.57037 0.929825
4 LEU PRO PHE ASP LYS SER THR ILE MET 0.566667 0.820895
5 THR PHE LYS LYS THR ASN 0.550847 0.857143
6 THR PHE ALY SER ILE MET LYS 0.550725 0.946429
7 ALA THR ILE GLY THR ALA MET TYR LYS 0.546763 0.913793
8 CYS THR PHE LYS THR LYS THR ASN 0.540984 0.875
9 ALA SER ASN GLU ASN ILE GLU THR MET 0.536585 0.859649
10 THR LYS CYS VAL PHE MET 0.531746 0.910714
11 ALA MET TYR LYS 0.530435 0.810345
12 LEU PRO PHE ASP LYS THR THR ILE MET 0.530201 0.80597
13 LEU PRO PHE GLU LYS SER THR VAL MET 0.526667 0.80597
14 GLU GLN TYR LYS PHE TYR SER VAL 0.515152 0.786885
15 SER ILE ILE ASN PHE GLU LYS LEU 0.511111 0.859649
16 ALA VAL TYR ASN PHE ALA THR MET 0.503704 0.758065
17 LYS VAL ILE THR PHE ILE ASP LEU 0.5 0.875
18 ALA SER ASN GLU ASN MET GLU THR MET 0.5 0.842105
19 MET LEU ILE TYR SER MET TRP GLY LYS 0.5 0.794118
20 SER GLY ILE PHE LEU GLU THR SER 0.496063 0.839286
21 THR LYS ASN TYR LYS GLN PHE SER VAL 0.492537 0.774194
22 ALA GLN PHE SER ALA SER ALA SER ARG 0.488372 0.754098
23 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.485075 0.793103
24 ALA SER ASN GLU ASP MET GLU THR MET 0.483871 0.842105
25 GLU LEU LYS ARG LYS MET ILE TYR MET 0.482993 0.769231
26 THR LYS ASN TYR LYS GLN THR SER VAL 0.482014 0.816667
27 GLU ILE ILE ASN PHE GLU LYS LEU 0.481752 0.807018
28 ILE MET ILE SER PHE 0.479675 0.854545
29 CYS ASP PTR ALA ASN PHE LYS 0.478261 0.75
30 PHE LEU SER TYR LYS 0.476562 0.770492
31 ALA ILE MET PRO ALA ARG PHE TYR PRO LYS 0.47619 0.649351
32 FME TYR PHE ILE ASN ILE LEU THR LEU 0.475524 0.790323
33 SER ILE ILE GLY PHE GLU LYS LEU 0.47482 0.842105
34 PHE SER GLN HIS LYS THR SER TPO ILE 0.474359 0.694444
35 LYS MET ASP SEP PHE LEU ASP MET GLN LEU 0.472973 0.784615
36 ALA SER ASN GLU HIS MET GLU THR MET 0.471014 0.809524
37 GLU LEU ASN ARG LYS MET ILE TYR MET 0.464516 0.787879
38 TYR GLN SER LYS LEU 0.464 0.813559
39 CYS VAL PHE MET 0.462185 0.75
40 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.462069 0.793103
41 ALA SER ASN GLU ASN TRP GLU THR MET 0.461538 0.796875
42 ALA GLU THR PHE 0.46087 0.745455
43 SER LEU LEU MET TRP ILE THR GLN SER 0.456376 0.8125
44 ILE MET ASP GLN VAL PRO PHE SER VAL 0.455128 0.791045
45 ARG PRO MET THR PHE LYS GLY ALA LEU 0.45509 0.702703
46 ARG ABA GLN ILE PHE ALA ASN ILE 0.453237 0.785714
47 LYS VAL LEU SER LYS ILE PHE MYR 0.450331 0.862069
48 SER LEU LEU MET TRP ILE THR GLN LEU 0.449664 0.8125
49 ALA SER ASN GLU ASN ALA GLU THR MET 0.449612 0.842105
50 SER LEU LEU MET TRP ILE THR GLN CYS 0.447368 0.8125
51 LEU PRO PHE ASP ARG THR THR ILE MET 0.447205 0.739726
52 LEU PRO PHE GLU ARG ALA THR ILE MET 0.445783 0.726027
53 SER ILE ILE GLN PHE GLU HIS LEU 0.444444 0.723077
54 GLY ARG PHE ALA ALA ALA ILE ALA LYS 0.442857 0.709677
55 ASP PHE SER ILE 0.440678 0.8
56 TYR SER THR CYS TYR PHE ILE MET 0.438849 0.8
57 ASP PHE GLN GLU SER ALA ASP SER PHE LEU 0.438849 0.779661
58 ASP PHE GLU GLU ILE 0.438017 0.727273
59 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.437086 0.661538
60 SER LEU LYS LEU MET THR THR VAL 0.436508 0.875
61 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.436242 0.738462
62 VAL THR THR ASP ILE GLN VAL LYS VAL 0.43609 0.821429
63 ALA THR PRO PHE GLN GLU 0.435714 0.666667
64 SER ALA ASN SER PHE THR LEU ILE GLY GLU 0.435374 0.842105
65 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.434483 0.824561
66 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.434483 0.712121
67 ALA THR ILE MET MET GLN ARG GLY 0.434426 0.709091
68 SER LEU LEU MET TRP ILE THR GLN ALA 0.434211 0.8125
69 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.433962 0.7
70 GLY ASN PHE LEU GLN SER ARG 0.432624 0.734375
71 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.432258 0.720588
72 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.432099 0.638889
73 THR ILE MET MET GLN ARG GLY 0.431818 0.790323
74 ILE LEU MET GLU HIS ILE HIS LYS LEU 0.431507 0.723077
75 MET PHE SER ILE ASP ASN ILE LEU ALA 0.431507 0.862069
76 ILE THR ASP GLN VAL PRO PHE SER VAL 0.429487 0.746269
77 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.428571 0.742424
78 GLU ASN GLN LYS GLU TYR PHE PHE 0.428571 0.721311
79 GLU THR VAL ARG PHE GLN SER ASP 0.428571 0.741935
80 ACE MET GLU GLU VAL PHE 0.427419 0.736842
81 ACE ILE TYR GLU SER LEU 0.426357 0.762712
82 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.426357 0.639344
83 THR PRO TYR ASP ILE ASN GLN MET LEU 0.425 0.732394
84 ALA ARG THR GLU LEU TYR ARG SER LEU 0.424658 0.753846
85 ALA THR ARG ASN PHE SER GLY 0.42446 0.730159
86 SER PRO ILE VAL PRO SER PHE ASP MET 0.423077 0.794118
87 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.421769 0.704918
88 ILE LEU ASN ALA MET ILE THR LYS ILE 0.421429 0.877193
89 LYS GLN THR SER VAL 0.421053 0.75
90 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.420732 0.671233
91 ALA GLU THR PHE TYR VAL ASP GLY 0.419118 0.688525
92 PRO 0A1 VAL PSA ALA MET THR 0.418919 0.777778
93 GLY ALA PHE THR PHE ASN GLU ASP PHE 0.41791 0.694915
94 LYS GLN GLU PRO GLN GLU ILE ASP PHE 0.417722 0.681818
95 SER SER ILE GLU PHE ALA ARG LEU 0.416107 0.774194
96 PHE LEU GLU LYS 0.416 0.75
97 GLY ALA GLN THR PHE TYR VAL ASP GLY ALA 0.415493 0.725806
98 CYS THR GLU LEU LYS LEU SER ASP TYR 0.414966 0.847458
99 GLN VAL PRO LEU ARG PRO MET THR TYR LYS 0.414773 0.697368
100 SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.414474 0.85
101 GLY ILE LEU GLY LEU VAL PHE THR LEU 0.414286 0.789474
102 ASP PHE M3L THR ASP 0.413534 0.793651
103 VAL SER PHE ASN FRD PRO GLN ILE THR ALA 0.4125 0.714286
104 GLY SER LYS MET GLU GLU VAL ASP 0.412214 0.877193
105 SER ARG TYR TRP ALA ILE ARG THR ARG 0.411043 0.680556
106 ALA PHE THR SER 0.410256 0.727273
107 ALA LEU LYS ILE ASP ASN MET ASP 0.410072 0.810345
108 LYS ILE LYS 0.409091 0.727273
109 LEU PRO SER PHE GLU THR ALA LEU 0.407895 0.731343
110 ILE ASN PHE ASP PHE ASN THR ILE 0.407692 0.728814
111 PRO ALA THR ILE MET MET GLN ARG GLY ASN 0.407407 0.774194
112 ACE PHE ASP GLU MET GLU GLU CYS 0.40625 0.803571
113 SER GLU ILE GLU PHE ALA ARG LEU 0.405405 0.758065
114 LYS MET LYS 0.405405 0.763636
115 ASP PHE GLU LYS GLU GLY TYR SER LEU 0.405229 0.806452
116 ALA PHE ARG ILE PRO LEU THR ARG 0.405063 0.671233
117 ARG ILE PHE SER 0.40458 0.704918
118 LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.404412 0.839286
119 GLY GLY LYS LYS LYS TYR GLN LEU 0.404412 0.75
120 GLY LEU MET TRP LEU SER TYR PHE VAL 0.403846 0.735294
121 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.402439 0.684932
122 ARG PRO MET THR TYR LYS GLY ALA LEU 0.402299 0.675325
123 PHE LEU SER THR LYS 0.401515 0.839286
124 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.401408 0.824561
125 GLU LEU ARG ARG LYS MET MET TYR MET 0.401361 0.769231
126 LEU PRO PHE GLU ARG ALA THR VAL MET 0.4 0.712329
127 LYS THR LYS 0.4 0.763636
128 THR LYS THR ALA THR ILE ASN ALA SER 0.4 0.839286
129 PHE LEU ALA TYR LYS 0.4 0.704918
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA ILE PHE GLN SER SER MET THR 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 : 6ID4; Ligand: ALA ILE PHE GLN SER SER MET THR LYS; 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: 6id4.bio2) has 34 residues
No: Leader PDB Ligand Sequence Similarity
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