Receptor
PDB id Resolution Class Description Source Keywords
3TJH 2.12 Å NON-ENZYME: OTHER 42F3-P3A1/H2-LD COMPLEX MUS MUSCULUS IG MHC ANTIGEN RECOGNITION TCR-PMHC MEMBRANE RECEPTOR IMSYSTEM
Ref.: T CELL RECEPTOR SIGNALING IS LIMITED BY DOCKING GEO PEPTIDE-MAJOR HISTOCOMPATIBILITY COMPLEX. IMMUNITY V. 35 681 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SER PRO LEU ASP SER LEU TRP TRP ILE B:1;
Valid;
none;
Kd = 3.9 uM
1115.28 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3TJH 2.12 Å NON-ENZYME: OTHER 42F3-P3A1/H2-LD COMPLEX MUS MUSCULUS IG MHC ANTIGEN RECOGNITION TCR-PMHC MEMBRANE RECEPTOR IMSYSTEM
Ref.: T CELL RECEPTOR SIGNALING IS LIMITED BY DOCKING GEO PEPTIDE-MAJOR HISTOCOMPATIBILITY COMPLEX. IMMUNITY V. 35 681 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3TJH Kd = 3.9 uM SER PRO LEU ASP SER LEU TRP TRP ILE 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 1331 families.
1 3TJH Kd = 3.9 uM SER PRO LEU ASP SER LEU TRP TRP ILE n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3TJH Kd = 3.9 uM SER PRO LEU ASP SER LEU TRP TRP ILE n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SER PRO LEU ASP SER LEU TRP TRP ILE; Similar ligands found: 135
No: Ligand ECFP6 Tc MDL keys Tc
1 SER PRO LEU ASP SER LEU TRP TRP ILE 1 1
2 ASN ASP TRP LEU LEU PRO SER TYR 0.649007 0.929577
3 ALA SER LEU ASN LEU PRO ALA VAL SER TRP 0.574194 0.955882
4 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.55625 0.956522
5 LEU LEU TRP ASN GLY PRO ILE ALA VAL 0.551282 0.911765
6 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.534884 0.855263
7 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.526012 0.844156
8 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.523256 0.837838
9 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.522988 0.851351
10 PHE SER ASP PRO TRP GLY GLY 0.519481 0.925373
11 ALA PRO ALA TRP LEU PHE GLU ALA 0.518987 0.867647
12 ILE SER PRO ARG THR LEU ASP ALA TRP 0.517241 0.891892
13 GLY SER ASP PRO TRP LYS 0.517007 0.910448
14 ACE PRO TRP ALA THR CYS ASP SER NH2 0.516129 0.887324
15 TRP PRO TRP 0.515625 0.791045
16 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.514124 0.822785
17 ALA LEU TRP GLY PRO ASP PRO ALA ALA ALA 0.5125 0.910448
18 LEU LEU TRP ASN GLY PRO MET GLN VAL 0.512048 0.847222
19 ALA VAL PRO TRP 0.507463 0.835821
20 GLU LEU ASP HOX TRP ALA SER 0.506667 0.782609
21 LEU LEU TRP ASN GLY PRO MET ALA VAL 0.506024 0.847222
22 GLU LEU ASP HIS TRP ALA SER 0.503311 0.782609
23 MET TYR TRP TYR PRO TYR 0.503268 0.77027
24 SER PRO ILE VAL PRO SER PHE ASP MET 0.503185 0.887324
25 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.503106 0.794521
26 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.503067 0.895522
27 TRP GLU TYR ILE PRO ASN VAL 0.5 0.887324
28 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.5 0.835443
29 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.497143 0.851351
30 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.496774 0.850746
31 GLU LEU ASP ORN TRP ALA SER 0.496644 0.820895
32 SER TRP PHE PRO 0.496403 0.895522
33 GLU LEU ASP LYS TRP ALA SER 0.493333 0.835821
34 ALA LEU ASP LYS TRP ALA SER 0.493151 0.835821
35 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.491892 0.835443
36 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.490909 0.895522
37 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.488372 0.837838
38 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.487952 0.776316
39 LEU LEU TRP ALA GLY PRO MET ALA VAL 0.484663 0.819444
40 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.48366 0.771429
41 ALA TRP VAL ILE PRO ALA 0.482269 0.823529
42 ALA LEU ASP LYS TRP ASP 0.482269 0.791045
43 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.481928 0.866667
44 MET ASN TRP ASN ILE 0.480916 0.705882
45 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.477528 0.824324
46 ARG PHE PRO LEU THR PHE GLY TRP 0.477012 0.864865
47 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.473684 0.955224
48 GLU LEU ASP NRG TRP ALA SER 0.47205 0.703704
49 SER LEU LEU MET TRP ILE THR GLN SER 0.471338 0.777778
50 ASN GLN DPR TRP GLN 0.469799 0.794118
51 ARG LEU TRP SER 0.468085 0.712329
52 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.467742 0.849315
53 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.466667 0.84507
54 ARG TYR PRO LEU THR PHE GLY TRP 0.466667 0.842105
55 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.466258 0.805556
56 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.464516 0.780822
57 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.463415 0.84058
58 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.461538 0.880597
59 GLY GLU GLU TRP GLY PRO TRP VAL NH2 0.461039 0.880597
60 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.459459 0.866667
61 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.457831 0.76
62 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.456989 0.844156
63 LEU PRO PHE ASP LYS SER THR ILE MET 0.45614 0.861111
64 SER LEU LEU MET TRP ILE THR GLN LEU 0.455696 0.777778
65 SER LEU LEU MET TRP ILE THR GLN CYS 0.453416 0.777778
66 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.452632 0.844156
67 GLU LEU ASP LYS TRP ALA ASN 0.451613 0.794118
68 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.450549 0.821918
69 SER LEU LEU MET TRP ILE THR GLN ALA 0.45 0.777778
70 GLY LEU MET TRP LEU SER TYR PHE VAL 0.447205 0.756757
71 TYR TYR SER ILE ILE PRO HIS SER ILE 0.447205 0.888889
72 MET HIS PRO ALA GLN THR SER GLN TRP 0.446927 0.864865
73 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.446328 0.821918
74 GLU ALA ASP LYS TRP GLN SER 0.445161 0.80597
75 GLU ASN ASP LYS TRP ALA SER 0.445161 0.794118
76 GLU LEU ASP LYS TRP ALA GLY 0.444444 0.764706
77 ILE MET ASP GLN VAL PRO PHE SER VAL 0.443114 0.859155
78 ASP ASP LEU ASP VAL PRO SER PHE LEU GLN 0.443038 0.910448
79 GLU GLN ASP LYS TRP ALA SER 0.442308 0.80597
80 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.440476 0.746667
81 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.438202 0.884058
82 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.4375 0.940298
83 ILE THR ASP GLN VAL PRO PHE SER VAL 0.436364 0.897059
84 PRO ALA TRP ASP GLU THR ASN LEU 0.436364 0.84058
85 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.435583 0.764706
86 SER SER VAL ILE GLY VAL TRP TYR LEU 0.435583 0.8
87 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.435233 0.831169
88 GLU LEU GLU LYS TRP ALA SER 0.435065 0.820895
89 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.434066 0.77027
90 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.432927 0.888889
91 THR PRO TYR ASP ILE ASN GLN MET LEU 0.431953 0.8
92 ACE ASN PRO ASP TRP ASP PHE ASN NH2 0.430464 0.779412
93 ALA SER ASN GLU ASN TRP GLU THR MET 0.429487 0.739726
94 ASP TRP GLU ILE VAL 0.427586 0.716418
95 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.426829 0.857143
96 ACE TRP ARG VAL PRO 0.424837 0.77027
97 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.424581 0.861111
98 SER LEU LEU MET TRP ILE THR GLN VAL 0.424242 0.763889
99 LEU PRO PHE ASP LYS THR THR ILE MET 0.423529 0.847222
100 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.423313 0.753623
101 SER ARG ASP HIS SER ARG THR PRO MET 0.422857 0.772152
102 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.422857 0.914286
103 PRO GLN PHE SER LEU TRP LYS ARG 0.42236 0.865672
104 LYS PRO HIS SER ASP 0.42 0.84058
105 HIS SER ILE THR TYR LEU LEU PRO VAL 0.418605 0.888889
106 MET TRP ARG PRO TRP 0.418182 0.714286
107 THR PRO GLN ASP LEU ASN THR MET LEU 0.417722 0.780822
108 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.416667 0.852941
109 SER SER VAL VAL GLY VAL TRP TYR LEU 0.416149 0.785714
110 LEU PRO SER PHE GLU THR ALA LEU 0.416149 0.882353
111 ASP ASN TRP GLN ASN GLY THR SER 0.415094 0.768116
112 ALA LEU ASP LYS TRP GLN ASN 0.414966 0.776119
113 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.414634 0.814286
114 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.414013 0.743243
115 ALA TRP LEU PHE GLU ALA 0.413333 0.701493
116 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.413174 0.838235
117 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.412371 0.842105
118 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.411429 0.783784
119 VAL PRO LEU THR GLU ASP ALA GLU LEU 0.409091 0.823529
120 GLU LEU PRO LEU VAL LYS ILE 0.409091 0.80597
121 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.40884 0.831169
122 MDL 0.408163 0.68
123 ACE PRO LEU HIS SER TPO 0.407895 0.759494
124 ALA ALA TRP LEU PHE GLU ALA 0.406452 0.701493
125 TYR PRO TYR ASP VAL PRO ASP TYR ALA 0.406452 0.842857
126 LEU ASN PHE PRO ILE SER PRO 0.405229 0.926471
127 PHE SER HIS PRO GLN ASN THR 0.403614 0.871429
128 LEU PRO PHE ASP ARG THR THR ILE MET 0.403409 0.782051
129 MET LEU ILE TYR SER MET TRP GLY LYS 0.403315 0.810811
130 ACE GLU LEU LEU MET VAL PRO ASP MET TYR 0.402439 0.756757
131 TYR TYR SER ILE ALA PRO HIS SER ILE 0.402367 0.863014
132 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.402299 0.915493
133 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.401198 0.857143
134 LYS GLN TRP LEU VAL TRP LEU PHE LEU 0.4 0.791045
135 PRO ALA TRP LEU PHE GLU ALA 0.4 0.80597
Similar Ligands (3D)
Ligand no: 1; Ligand: SER PRO LEU ASP SER LEU TRP TRP ILE; 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 : 3TJH; Ligand: SER PRO LEU ASP SER LEU TRP TRP ILE; 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: 3tjh.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
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