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 222 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 (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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 6ID4 Kd = 0.00000145 M ALA ILE PHE GLN SER SER MET THR LYS n/a n/a
11 5X2N - ALA C3 H7 N O2 C[C@@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GLU ALA ASP PRO THR GLY HIS SER TYR; Similar ligands found: 84
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 DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.554878 0.985294
4 VAL TYR PRO IAS HIS ALA 0.525641 0.926471
5 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.520231 0.885714
6 TYR TYR SER ILE ILE PRO HIS SER ILE 0.515337 0.942857
7 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.515337 0.942857
8 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.509202 0.84058
9 GLN MET PRO THR GLU ASP GLU TYR 0.50303 0.847222
10 TYR LEU LYS GLU PRO VAL HIS GLY VAL 0.5 0.898551
11 HIS SER ILE THR TYR LEU LEU PRO VAL 0.5 0.942857
12 ASN GLY TYR GLU ASN PRO THR TYR LYS 0.497076 0.926471
13 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.488636 0.871429
14 GLU GLU PRO THR VAL ILE LYS LYS TYR 0.476744 0.871429
15 TYR TYR SER ILE ALA PRO HIS SER ILE 0.476471 0.915493
16 ARG THR PHE SER PRO THR TYR GLY LEU 0.474286 0.853333
17 LYS PRO HIS SER ASP 0.474026 0.895522
18 SER ARG ASP HIS SER ARG THR PRO MET 0.469274 0.818182
19 GLU PRO VAL GLU THR THR ASP TYR 0.46875 0.867647
20 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.467456 0.857143
21 GLN VAL PRO SER ASP PRO TYR ASN TYR 0.466667 0.941176
22 ASP ILE ALA TYR TYR THR SER GLU PRO 0.465839 0.9
23 ALA ARG SER HIS SEP TYR PRO ALA 0.461111 0.833333
24 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.460227 0.901408
25 MET HIS PRO ALA GLN THR SER GLN TRP 0.459893 0.890411
26 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.457143 0.857143
27 ALA ASN SER ARG HIS PRO THR SER ILE ILE 0.455621 0.837838
28 ASP VAL GLN THR GLY ARG ARG PRO TYR GLU 0.455556 0.863014
29 DHI PRO PHE HIS LEU LEU VAL TYR 0.455056 0.857143
30 PRO PRO THR LEU HIS GLU LEU TYR ASP LEU 0.452514 0.956522
31 ACE LEU TYR ALA SER SER ASN PRO ALA PTR 0.450867 0.820513
32 ILE SER TYR GLY ASN ASP ALA LEU MET PRO 0.45 0.851351
33 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.44586 0.835821
34 ASN ASP TRP LEU LEU PRO SER TYR 0.445055 0.929577
35 GLU VAL ALA PRO PRO GLU TYR HIS ARG LYS 0.443878 0.851351
36 ARG LEU TYR HIS SEP LEU PRO ALA 0.442623 0.8
37 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.441341 0.888889
38 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.438596 0.828947
39 ARG ALA HIS SEP SER PRO ALA SER LEU GLN 0.438596 0.802632
40 ILE LEU LYS GLU PRO VAL HIS GLY VAL 0.438202 0.8
41 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.43787 0.897059
42 GLN ASN TYR PRO ILE VAL GLN 0.436364 0.842857
43 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.435644 0.844156
44 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.430939 0.847222
45 TYR SEP PRO THR SEP PRO SER 0.43038 0.824324
46 ARG VAL ALA SER PRO THR SER GLY VAL 0.430303 0.794521
47 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.430233 0.914286
48 PRO SER TYR SEP PRO THR SEP PRO SER 0.428571 0.824324
49 PHE LEU PRO HIS ALY TYR ASP VAL LYS LEU 0.426316 0.833333
50 SER LEU SER ARG THR PRO ALA ASP GLY ARG 0.425287 0.819444
51 LEU LEU PHE GLY TYR PRO VAL TYR VAL 0.425287 0.828571
52 LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.425287 0.828571
53 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.424581 0.864865
54 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.423729 0.887324
55 LEU PRO SER PHE GLU THR ALA LEU 0.423529 0.855072
56 LEU PHE GLY TYR PRO VAL TYR VAL 0.423529 0.828571
57 SER SER TYR ARG ARG PRO VAL GLY ILE 0.421348 0.84
58 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.420455 0.783784
59 ARG VAL ALA SEP PRO THR SER GLY VAL 0.41954 0.734177
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 ARG VAL SER PRO SER THR SER TYR THR PRO 0.415094 0.882353
67 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.413043 0.926471
68 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.412429 0.802817
69 THR ASP HIS GLY ALA GLU 0.411765 0.794118
70 ASP ARG VAL TYR ILE HIS PRO PHE 0.411392 0.855072
71 N7P THR SEP PRO SER TYR SET 0.410714 0.802632
72 GLU LEU ASP HIS TRP ALA SER 0.409357 0.757143
73 TYR LEU GLU PRO GLY PRO VAL THR VAL 0.409091 0.898551
74 SER LEU PHE HIS 22G THR PRO 0.406417 0.942857
75 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.406091 0.776316
76 THR THR ALA PRO PHE LEU SER GLY LYS 0.404494 0.842857
77 HIS HIS ALA SER PRO ARG LYS 0.404494 0.805556
78 GLY VAL TYR ASP GLY ARG GLU HIS THR VAL 0.404372 0.808219
79 ACE PHE HIS PRO ALA NH2 0.403846 0.794118
80 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.403409 0.830986
81 TYR LEU ASP SEP GLY ILE HIS SER GLY ALA 0.403315 0.75641
82 ILE GLY PRO GLY ARG ALA PHE TYR THR 0.403226 0.8
83 GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.40113 0.77027
84 PHE SER ASP PRO TRP GLY GLY 0.40113 0.869565
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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