Receptor
PDB id Resolution Class Description Source Keywords
1W72 2.15 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF HLA-A1:MAGE-A1 IN COMPLEX WITH FAB- HYB3 HOMO SAPIENS IMMUNE SYSTEM HLA/FAB FRAGMENT HUMAN LEUCOCYTE ANTIGEN PEPTIDE-SPECIFIC FAB TCR-LIKE BINDING MHC-I
Ref.: A MAJOR HISTOCOMPATIBILITY COMPLEX.PEPTIDE- RESTRIC ANTIBODY AND T CELL RECEPTOR MOLECULES RECOGNIZE TH TARGET BY DISTINCT BINDING MODES: CRYSTAL STRUCTURE HUMAN LEUKOCYTE ANTIGEN (HLA)-A1.MAGE-A1 IN COMPLEX FAB-HYB3 J.BIOL.CHEM. V.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLU ALA ASP PRO THR GLY HIS SER TYR C:1;
F:1;
 Valid;
Valid;
 none;
none;
 Kd = 14 nM
973.951 n/a O=C([...
GOL A:1275;
A:1276;
I:1229;
M:1212;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W72 2.15 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURE OF HLA-A1:MAGE-A1 IN COMPLEX WITH FAB- HYB3 HOMO SAPIENS IMMUNE SYSTEM HLA/FAB FRAGMENT HUMAN LEUCOCYTE ANTIGEN PEPTIDE-SPECIFIC FAB TCR-LIKE BINDING MHC-I
Ref.: A MAJOR HISTOCOMPATIBILITY COMPLEX.PEPTIDE- RESTRIC ANTIBODY AND T CELL RECEPTOR MOLECULES RECOGNIZE TH TARGET BY DISTINCT BINDING MODES: CRYSTAL STRUCTURE HUMAN LEUKOCYTE ANTIGEN (HLA)-A1.MAGE-A1 IN COMPLEX FAB-HYB3 J.BIOL.CHEM. V.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 1W72 Kd = 14 nM GLU ALA ASP PRO THR GLY HIS SER TYR n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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 3ZKN - WZV C20 H20 F3 N5 O3 C[C@]1(CC(....
4 1W72 Kd = 14 nM GLU ALA ASP PRO THR GLY HIS SER TYR 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: GLU ALA ASP PRO THR GLY HIS SER TYR; Similar ligands found: 91
No: Ligand ECFP6 Tc MDL keys Tc
1 GLU ALA ASP PRO THR GLY HIS SER TYR 1 1
2 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.597484 0.885714
3 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.520231 0.885714
4 TYR TYR SER ILE ILE PRO HIS SER ILE 0.515337 0.942857
5 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.509202 0.84058
6 GLN MET PRO THR GLU ASP GLU TYR 0.50303 0.847222
7 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.5 0.898551
8 HIS SER ILE THR TYR LEU LEU PRO VAL 0.5 0.942857
9 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.497076 0.926471
10 GLU PRO VAL GLU THR THR ASP TYR 0.493671 0.882353
11 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.488636 0.871429
12 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.482143 0.942857
13 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.476744 0.871429
14 TYR TYR SER ILE ALA PRO HIS SER ILE 0.476471 0.915493
15 ARG THR PHE SER PRO THR TYR GLY LEU 0.474286 0.853333
16 LYS PRO HIS SER ASP 0.474026 0.895522
17 SER ARG ASP HIS SER ARG THR PRO MET 0.469274 0.818182
18 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.467456 0.857143
19 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.466667 0.941176
20 ALA ARG SER HIS SEP TYR PRO ALA 0.461111 0.833333
21 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.460227 0.901408
22 MET HIS PRO ALA GLN THR SER GLN TRP 0.459893 0.890411
23 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.457143 0.857143
24 DHI PRO PHE HIS LEU LEU VAL TYR 0.455056 0.857143
25 PHE SER HIS PRO GLN ASN THR 0.452941 0.955224
26 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.452514 0.956522
27 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.450867 0.820513
28 ILE SER TYR GLY ASN ASP ALA LEU MET PRO 0.45 0.851351
29 GLU GLU ASN ASP PRO ASP TYR 0.449664 0.865672
30 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.446927 0.863014
31 ASN ASP TRP LEU LEU PRO SER TYR 0.445055 0.929577
32 ARG LEU TYR HIS SEP LEU PRO ALA 0.442623 0.8
33 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.441341 0.888889
34 ARG ALA HIS SEP SER PRO ALA SER LEU GLN 0.438596 0.802632
35 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.438202 0.8
36 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.43787 0.897059
37 GLN ASN TYR PRO ILE VAL GLN 0.436364 0.842857
38 ASP ILE ALA TYR TYR THR SER GLU PRO 0.436364 0.9
39 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.435644 0.844156
40 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.435484 0.783784
41 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.435294 0.828947
42 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.430939 0.847222
43 TYR SEP PRO THR SEP PRO SER 0.43038 0.824324
44 ARG VAL ALA SER PRO THR SER GLY VAL 0.430303 0.794521
45 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.430233 0.914286
46 PRO SER TYR SEP PRO THR SEP PRO SER 0.428571 0.824324
47 SER HIS SEP SER PRO ALA SER LEU 0.427746 0.789474
48 ARG ARG GLU VAL HIS THR TYR TYR 0.427746 0.783784
49 PHE LEU PRO HIS ALY TYR ASP VAL LYS LEU 0.426316 0.833333
50 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.425287 0.828571
51 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.425287 0.828571
52 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.424051 0.835821
53 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.423729 0.887324
54 LEU PHE GLY TYR PRO VAL TYR VAL 0.423529 0.828571
55 LEU PRO SER PHE GLU THR ALA LEU 0.423529 0.855072
56 SER SER TYR ARG ARG PRO VAL GLY ILE 0.421348 0.84
57 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.420455 0.783784
58 ARG VAL ALA SEP PRO THR SER GLY VAL 0.41954 0.734177
59 GLN ILE MET TYR ASN TYR PRO ALA MET 0.418994 0.824324
60 ARG TYR PRO LEU THR PHE GLY TRP 0.418367 0.842105
61 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.417647 0.871429
62 TYR LEU GLU PRO GLY PRO VAL THR ALA 0.417143 0.898551
63 ASP ILE ASN TYR TYR THR SER GLU PRO 0.416185 0.914286
64 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.415789 0.914286
65 LEU LEU PHE GLY LYS PRO VAL TYR VAL 0.41573 0.805556
66 THR THR ALA PRO PHE LEU SER GLY LYS 0.41573 0.857143
67 SER HIS SEP SER PRO ALA SER LEU GLN 0.415301 0.802632
68 ALA VAL TYR ASP GLY ARG GLU HIS THR VAL 0.414365 0.808219
69 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.413043 0.926471
70 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.412429 0.802817
71 THR ASP HIS GLY ALA GLU 0.411765 0.794118
72 ARG SER HIS SEP SER PRO ALA SER LEU GLN 0.411458 0.7625
73 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.411429 0.837838
74 N7P THR SEP PRO SER TYR SET 0.410714 0.802632
75 GLU LEU ASP HIS TRP ALA SER 0.409357 0.757143
76 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.409091 0.898551
77 SER LEU PHE HIS 22G THR PRO 0.406417 0.942857
78 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.406091 0.776316
79 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.405714 0.9
80 MET THR SER ALA ILE GLY ILE LEU PRO VAL 0.405714 0.77027
81 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.405556 0.864865
82 HIS HIS ALA SER PRO ARG LYS 0.404494 0.805556
83 GLY VAL TYR ASP GLY ARG GLU HIS THR VAL 0.404372 0.808219
84 ACE PHE HIS PRO ALA NH2 0.403846 0.794118
85 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.403409 0.830986
86 PHE CYS HIS PRO GLN ASN THR NH2 0.403409 0.911765
87 TYR LEU ASP SEP GLY ILE HIS SER GLY ALA 0.403315 0.75641
88 ILE GLY PRO GLY ARG ALA PHE TYR THR 0.403226 0.8
89 MET TYR TRP TYR PRO TYR 0.402299 0.77027
90 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.40113 0.77027
91 PHE SER ASP PRO TRP GLY GLY 0.40113 0.869565
Similar Ligands (3D)
Ligand no: 1; Ligand: GLU ALA ASP PRO THR GLY HIS SER TYR; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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