Receptor
PDB id Resolution Class Description Source Keywords
2P5W 2.2 Å NON-ENZYME: IMMUNE CRYSTAL STRUCTURES OF HIGH AFFINITY HUMAN T-CELL RECEPTORS B PMHC REVEAL NATIVE DIAGONAL BINDING GEOMETRY HOMO SAPIENS T-CELL RECEPTOR CDR2 PHAGE DISPLAY MUTANT HIGH AFFINITY1 IMMUNE SYSTEM
Ref.: CRYSTAL STRUCTURES OF HIGH AFFINITY HUMAN T-CELL RE BOUND TO PEPTIDE MAJOR HISTOCOMPATIBILITY COMPLEX R NATIVE DIAGONAL BINDING GEOMETRY PROTEIN ENG.DES.SEL. V. 20 397 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:701;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
EPE E:901;
Invalid;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
GOL A:1005;
A:1006;
A:1008;
A:1009;
B:1001;
B:1010;
D:1003;
D:1004;
D:1007;
D:1011;
E:1002;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MG B:702;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
SER LEU LEU MET TRP ILE THR GLN CYS C:1;
Valid;
none;
submit data
1094.37 n/a S(CCC...
SO4 A:802;
A:803;
A:805;
B:806;
D:801;
E:804;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BNQ 1.7 Å NON-ENZYME: IMMUNE STRUCTURAL AND KINETIC BASIS FOR HEIGHTENED IMMUNOGENICITY OF T CELL VACCINES HOMO SAPIENS IMMUNE SYSTEM/RECEPTOR IMMUNE SYSTEM/RECEPTOR/COMPLEX TCR MHC IMMUNODOMINANCE FLU COMPLEX PEPTIDE TRANSMEMBRANE GLYCOPROTEIN SIGNAL POLYMORPHISM T-CELL RECEPTOR SUPERAGONIST PEPTIDE T-CELL VACCINES
Ref.: STRUCTURAL AND KINETIC BASIS FOR HEIGHTENED IMMUNOGENICITY OF T CELL VACCINES J.EXP.MED. V. 201 1243 2005
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 2F53 - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
2 2P5E - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
3 2BNQ Kd = 5 uM SER LEU LEU MET TRP ILE THR GLN VAL n/a n/a
4 2BNR Kd = 13.3 uM SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
5 2PYE - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
6 2P5W - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
70% Homology Family (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 6ULN - GLY ALA ASP GLY VAL GLY LYS SER ALA n/a n/a
2 2P5E - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
3 2BNQ Kd = 5 uM SER LEU LEU MET TRP ILE THR GLN VAL n/a n/a
4 2BNR Kd = 13.3 uM SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
5 2PYE - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
6 2P5W - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
7 3VXM - ARG PHE PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
8 5JZI - LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL n/a n/a
9 5HHM - GLY ILE LEU GLY LEU VAL PHE THR LEU n/a n/a
10 2VLK - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
11 2VLJ - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
12 1OGA - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
13 2VLR - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
14 5ISZ Kd = 27 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
15 3QFJ - LEU LEU PHE GLY PHE PRO VAL TYR VAL n/a n/a
16 5EU6 - TYR LEU GLU PRO GLY PRO VAL THR VAL n/a n/a
17 1BD2 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
18 6BJ3 Kd = 17 uM ILE PRO LEU THR GLU GLU ALA GLU LEU n/a n/a
19 5C0B - ARG GLN PHE GLY PRO ASP PHE PRO THR ILE n/a n/a
20 5C07 - TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA n/a n/a
21 5C0C - ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA n/a n/a
22 6TMO Kd = 0.75 nM GLU ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
23 4JFF Kd = 600 pM GLU LEU ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
24 4JFD Kd = 36 uM GLU LEU ALA ALA ILE GLY ILE LEU THR VAL n/a n/a
25 5BS0 Kd = 76.7 nM GLU SER ASP PRO ILE VAL ALA GLN TYR n/a n/a
26 6D78 - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
27 3QDJ - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
28 1MI5 Kd ~ 10 uM PHE LEU ARG GLY ARG ALA TYR GLY LEU n/a n/a
29 3VXS - ARG TYR PRO LEU THR LEU GLY TRP CYS PHE n/a n/a
30 3VXR - ARG TYR PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
31 4G9F - LYS ARG TRP ILE ILE MET GLY LEU ASN LYS n/a n/a
32 4G8G - LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS n/a n/a
33 6VRN - HIS MET THR GLU VAL VAL ARG HIS CYS n/a n/a
34 6RPB - SER LEU LEU MET TRP ILE THR GLN VAL n/a n/a
50% Homology Family (50)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 45 families.
1 6ULN - GLY ALA ASP GLY VAL GLY LYS SER ALA n/a n/a
2 2F53 - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
3 2P5E - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
4 2BNQ Kd = 5 uM SER LEU LEU MET TRP ILE THR GLN VAL n/a n/a
5 2BNR Kd = 13.3 uM SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
6 2PYE - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
7 2P5W - SER LEU LEU MET TRP ILE THR GLN CYS n/a n/a
8 3VXM - ARG PHE PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
9 5JZI - LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL n/a n/a
10 5HHM - GLY ILE LEU GLY LEU VAL PHE THR LEU n/a n/a
11 2VLK - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
12 2VLJ - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
13 1OGA - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
14 2VLR - GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
15 5ISZ Kd = 27 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
16 3QFJ - LEU LEU PHE GLY PHE PRO VAL TYR VAL n/a n/a
17 5IVX Kd ~ 0.54 uM ARG GLY PRO GLY ARG ALA PHE VAL THR ILE n/a n/a
18 5EU6 - TYR LEU GLU PRO GLY PRO VAL THR VAL n/a n/a
19 1BD2 - LEU LEU PHE GLY TYR PRO VAL TYR VAL n/a n/a
20 6BJ8 - VAL PRO LEU THR GLU ASP ALA GLU LEU n/a n/a
21 6BJ3 Kd = 17 uM ILE PRO LEU THR GLU GLU ALA GLU LEU n/a n/a
22 5JHD Kd = 37 nM GLY ILE LEU GLY PHE VAL PHE THR LEU n/a n/a
23 2JCC - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
24 2UWE - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
25 1LP9 - ALA LEU TRP GLY PHE PHE PRO VAL LEU n/a n/a
26 5C09 - TYR LEU GLY GLY PRO ASP PHE PRO THR ILE n/a n/a
27 5C0A - MET VAL TRP GLY PRO ASP PRO LEU TYR VAL n/a n/a
28 5C08 - ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL n/a n/a
29 5C0B - ARG GLN PHE GLY PRO ASP PHE PRO THR ILE n/a n/a
30 5C07 - TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA n/a n/a
31 5C0C - ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA n/a n/a
32 6TMO Kd = 0.75 nM GLU ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
33 4JFF Kd = 600 pM GLU LEU ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
34 4JFD Kd = 36 uM GLU LEU ALA ALA ILE GLY ILE LEU THR VAL n/a n/a
35 5BS0 Kd = 76.7 nM GLU SER ASP PRO ILE VAL ALA GLN TYR n/a n/a
36 6D78 - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
37 3QDJ - ALA ALA GLY ILE GLY ILE LEU THR VAL n/a n/a
38 1MI5 Kd ~ 10 uM PHE LEU ARG GLY ARG ALA TYR GLY LEU n/a n/a
39 3VXS - ARG TYR PRO LEU THR LEU GLY TRP CYS PHE n/a n/a
40 3VXR - ARG TYR PRO LEU THR PHE GLY TRP CYS PHE n/a n/a
41 1MWA - GLU GLN TYR LYS PHE TYR SER VAL n/a n/a
42 4G9F - LYS ARG TRP ILE ILE MET GLY LEU ASN LYS n/a n/a
43 4G8G - LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS n/a n/a
44 6VRN - HIS MET THR GLU VAL VAL ARG HIS CYS n/a n/a
45 6PVD Kd = 200 uM N18 C9 H11 N3 O5 COC(=O)CCN....
46 4NQD - 2LJ C12 H20 N4 O6 CC/C=N/C1=....
47 4LCW - 1VY C12 H16 N4 O7 CC1=C(N(C2....
48 4L4V Kd = 1.65 uM 1VY C12 H16 N4 O7 CC1=C(N(C2....
49 6PVC Kd = 172 uM P1J C8 H9 N3 O5 C1=C(NC(=O....
50 6RPB - SER LEU LEU MET TRP ILE THR GLN VAL n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SER LEU LEU MET TRP ILE THR GLN CYS; Similar ligands found: 88
No: Ligand ECFP6 Tc MDL keys Tc
1 SER LEU LEU MET TRP ILE THR GLN CYS 1 1
2 SER LEU LEU MET TRP ILE THR GLN LEU 0.915966 1
3 SER LEU LEU MET TRP ILE THR GLN SER 0.908333 1
4 SER LEU LEU MET TRP ILE THR GLN ALA 0.885246 1
5 SER LEU LEU MET TRP ILE THR GLN VAL 0.820312 0.983607
6 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.601307 0.826087
7 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.583893 0.904762
8 ALA SER ASN GLU ASN TRP GLU THR MET 0.545455 0.951613
9 MET LEU TRP GLY TYR LEU GLN TYR VAL 0.539474 0.833333
10 VAL CYS TRP GLY GLU LEU MET ASN LEU 0.535948 0.875
11 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.535484 0.890625
12 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.528662 0.811594
13 MET LEU ILE TYR SER MET TRP GLY LYS 0.527273 0.882353
14 SER ARG TYR TRP ALA ILE ARG THR ARG 0.522013 0.763889
15 PHE GLN TRP MET GLY TYR GLU LEU TRP 0.51875 0.820895
16 ASP TRP GLU ILE VAL 0.518519 0.786885
17 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.516556 0.753846
18 GLY LEU MET TRP LEU SER TYR PHE VAL 0.509804 0.878788
19 ASP ASN TRP GLN ASN GLY THR SER 0.506757 0.8125
20 LYS ARG TRP ILE ILE MET GLY LEU ASN LYS 0.505882 0.777778
21 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.5 0.8
22 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.496599 0.782609
23 LEU LEU TRP ASN GLY PRO MET GLN VAL 0.491018 0.763889
24 GLU LEU GLU LYS TRP ALA SER 0.489796 0.8125
25 GLU GLU TYR LEU LYS ALA TRP THR PHE 0.487952 0.80597
26 SER SER VAL ILE GLY VAL TRP TYR LEU 0.487179 0.846154
27 ARG LEU TRP SER 0.485507 0.75
28 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.477707 0.83871
29 GLU ALA THR GLN LEU MET ASN 0.470588 0.754098
30 01W ARG TRP THR DAB MET LEU GLY 0.467836 0.670588
31 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.467532 0.785714
32 SER SER VAL VAL GLY VAL TRP TYR LEU 0.467532 0.830769
33 GLU LEU ASP LYS TRP ALA ASN 0.467105 0.8125
34 GLU LEU ASP ORN TRP ALA SER 0.463576 0.870968
35 GLU LEU ASP LYS TRP ALA SER 0.460526 0.857143
36 GLU ALA ASP LYS TRP GLN SER 0.460526 0.796875
37 GLN GLU GLU TRP SEP THR VAL MET 0.458599 0.855072
38 GLY ILE TRP GLY PHE VAL PHE THR LEU 0.458599 0.828125
39 GLU GLN ASP LYS TRP ALA SER 0.457516 0.796875
40 ACE ASN TRP GLU THR PHE 0.455782 0.78125
41 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.455696 0.796875
42 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.455696 0.873016
43 SER PRO LEU ASP SER LEU TRP TRP ILE 0.453416 0.777778
44 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.452941 0.722222
45 MET HIS PRO ALA GLN THR SER GLN TRP 0.451977 0.808219
46 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.451613 0.84375
47 GLU LEU ASP NRG TRP ALA SER 0.450617 0.692308
48 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.449704 0.791667
49 ALA TRP LEU PHE GLU ALA 0.448276 0.741935
50 ALA LEU ASP LYS TRP ASP 0.447552 0.809524
51 ALA ILE PHE GLN SER SER MET THR LYS 0.447368 0.8125
52 GLU LEU ASP HOX TRP ALA SER 0.445161 0.828125
53 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.444444 0.835821
54 TRP GLU GLU LEU 0.442748 0.770492
55 SER LEU LYS LEU MET THR THR VAL 0.440298 0.761905
56 ALA LEU ASP LYS TRP ALA SER 0.44 0.857143
57 SER ILE ILE GLN PHE GLU HIS LEU 0.437909 0.84375
58 LEU LEU TRP ALA GLY PRO MET ALA VAL 0.437126 0.736111
59 LEU LEU TRP ASN GLY PRO MET ALA VAL 0.433526 0.763889
60 GLU LEU ASP HIS TRP ALA SER 0.433121 0.828125
61 SER LEU TYR ASN THR ILE ALA THR LEU 0.432432 0.75
62 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.431507 0.71831
63 ALA ALA TRP LEU PHE GLU ALA 0.430464 0.741935
64 THR SER THR THR SER VAL ALA SER SER TRP 0.427586 0.852459
65 ARG VAL LYS GLU LYS TYR GLN HIS LEU TRP 0.426573 0.71875
66 ASP TRP ASN 0.426357 0.709677
67 MET ASP TRP ASN MET HIS ALA ALA 0.425 0.84375
68 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.424419 0.777778
69 PRO ALA TRP ASP GLU THR ASN LEU 0.424242 0.833333
70 GLU LEU ASP LYS TRP ALA GLY 0.422078 0.78125
71 FME TYR PHE ILE ASN ILE LEU THR LEU 0.420382 0.8
72 LEU LEU TRP ASN GLY PRO ILE ALA VAL 0.420118 0.722222
73 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.419162 0.722222
74 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.418994 0.797101
75 GLN ALA SER GLN GLU VAL LYS ASN TRP 0.418182 0.830769
76 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.418182 0.830769
77 ILE LEU MET GLU HIS ILE HIS LYS LEU 0.416667 0.787879
78 ARG PHE MET ASP TYR TRP GLU GLY LEU 0.41573 0.777778
79 GLU ASN ASP LYS TRP ALA SER 0.414013 0.8125
80 FME ASP VAL GLU ALA TRP LEU 0.41358 0.852459
81 MET ASN TRP ASN ILE 0.411765 0.774194
82 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.407643 0.71875
83 ILE LEU ASN ALA MET ILE THR LYS ILE 0.406667 0.765625
84 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.406452 0.690141
85 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.404145 0.653846
86 SER GLY ILE PHE LEU GLU THR SER 0.402778 0.786885
87 ACE GLU TRP TRP TRP 0.401515 0.65625
88 LYS MET ASN THR GLN PHE THR ALA VAL 0.4 0.784615
Similar Ligands (3D)
Ligand no: 1; Ligand: SER LEU LEU MET TRP ILE THR GLN CYS; 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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