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 1443 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 1205 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 1039 families.
1 3TJH Kd = 3.9 uM SER PRO LEU ASP SER LEU TRP TRP ILE n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: SER PRO LEU ASP SER LEU TRP TRP ILE; Similar ligands found: 127
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 PRO GLN PRO VAL ASP SER TRP VAL 0.606667 0.955224
4 THR LEU PRO TRP ASP LEU TRP THR THR 0.59589 0.941176
5 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.55625 0.956522
6 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.534884 0.855263
7 GLY SER ASP PRO TRP LYS 0.534247 0.910448
8 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.528302 0.794521
9 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.526012 0.844156
10 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.523256 0.837838
11 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.522988 0.851351
12 PHE SER ASP PRO TRP GLY GLY 0.519481 0.925373
13 ILE SER PRO ARG THR LEU ASP ALA TRP 0.517241 0.891892
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 ALA VAL PRO TRP 0.507463 0.835821
19 GLU LEU ASP HOX TRP ALA SER 0.506667 0.782609
20 LEU LEU TRP ASN GLY PRO MET ALA VAL 0.506024 0.847222
21 GLU LEU ASP HIS TRP ALA SER 0.503311 0.782609
22 SER PRO ILE VAL PRO SER PHE ASP MET 0.503185 0.887324
23 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.503067 0.895522
24 TRP GLU TYR ILE PRO ASN VAL 0.5 0.887324
25 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.5 0.835443
26 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.497006 0.866667
27 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.496774 0.850746
28 GLU LEU ASP ORN TRP ALA SER 0.496644 0.820895
29 SER TRP PHE PRO 0.496403 0.895522
30 MET ASN TRP ASN ILE 0.496183 0.705882
31 GLU LEU ASP LYS TRP ALA SER 0.493333 0.835821
32 ALA LEU ASP LYS TRP ALA SER 0.493151 0.835821
33 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.491892 0.835443
34 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.490909 0.895522
35 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.490909 0.851351
36 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.488372 0.837838
37 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.487952 0.776316
38 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.48366 0.771429
39 SER ASP ILE LEU PHE PRO ALA ASP SER 0.483444 0.910448
40 GLY GLU GLU TRP GLY PRO TRP VAL NH2 0.483444 0.880597
41 ALA LEU ASP LYS TRP ASP 0.482269 0.791045
42 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.477528 0.824324
43 ARG PHE PRO LEU THR PHE GLY TRP 0.477012 0.864865
44 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.473684 0.955224
45 GLU LEU ASP NRG TRP ALA SER 0.47205 0.703704
46 SER LEU LEU MET TRP ILE THR GLN SER 0.471338 0.777778
47 ASN GLN DPR TRP GLN 0.469799 0.794118
48 ARG LEU TRP SER 0.468085 0.712329
49 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.467742 0.849315
50 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.466667 0.84507
51 ARG TYR PRO LEU THR PHE GLY TRP 0.466667 0.842105
52 PRO LYS LEU GLU PRO TRP LYS HIS PRO 0.466292 0.869565
53 GLU PRO GLN ALA PRO TRP MET GLU 0.466258 0.805556
54 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.466258 0.805556
55 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.464516 0.780822
56 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.463415 0.84058
57 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.461538 0.880597
58 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.459459 0.866667
59 SER TRP PHE GLN THR ASP LEU 0.458599 0.808824
60 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.457831 0.76
61 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.456989 0.844156
62 LEU LEU GLU LEU ASP LYS TRP ALA NH2 0.456954 0.776119
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 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.451219 0.764706
69 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.450549 0.821918
70 SER LEU LEU MET TRP ILE THR GLN ALA 0.45 0.777778
71 TYR TYR SER ILE ILE PRO HIS SER ILE 0.447205 0.888889
72 GLY LEU MET TRP LEU SER TYR PHE VAL 0.447205 0.756757
73 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.447205 0.888889
74 MET HIS PRO ALA GLN THR SER GLN TRP 0.446927 0.864865
75 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.446328 0.821918
76 GLU ASN ASP LYS TRP ALA SER 0.445161 0.794118
77 GLU ALA ASP LYS TRP GLN SER 0.445161 0.80597
78 GLU LEU ASP LYS TRP ALA GLY 0.444444 0.764706
79 SER PRO HIS ASN PRO ILE SER ASP VAL ASP 0.443662 0.882353
80 ILE MET ASP GLN VAL PRO PHE SER VAL 0.443114 0.859155
81 GLU GLN ASP LYS TRP ALA SER 0.442308 0.80597
82 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.440476 0.746667
83 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.4375 0.940298
84 ILE THR ASP GLN VAL PRO PHE SER VAL 0.436364 0.897059
85 PRO ALA TRP ASP GLU THR ASN LEU 0.436364 0.84058
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 THR PRO TYR ASP ILE ASN GLN MET LEU 0.431953 0.8
90 ACE ASN PRO ASP TRP ASP PHE ASN NH2 0.430464 0.779412
91 ALA SER ASN GLU ASN TRP GLU THR MET 0.429487 0.739726
92 ASP TRP GLU ILE VAL 0.427586 0.716418
93 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.426829 0.857143
94 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.424581 0.861111
95 SER LEU LEU MET TRP ILE THR GLN VAL 0.424242 0.763889
96 LEU PRO PHE ASP LYS THR THR ILE MET 0.423529 0.847222
97 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.423313 0.753623
98 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.422857 0.914286
99 SER ARG ASP HIS SER ARG THR PRO MET 0.422857 0.772152
100 PRO GLN PHE SER LEU TRP LYS ARG 0.42236 0.865672
101 LYS PRO HIS SER ASP 0.42 0.84058
102 HIS SER ILE THR TYR LEU LEU PRO VAL 0.418605 0.888889
103 MET TRP ARG PRO TRP 0.418182 0.714286
104 THR PRO GLN ASP LEU ASN THR MET LEU 0.417722 0.780822
105 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.416667 0.852941
106 LEU PRO SER PHE GLU THR ALA LEU 0.416149 0.882353
107 SER SER VAL VAL GLY VAL TRP TYR LEU 0.416149 0.785714
108 ALA LEU ASP LYS TRP GLN ASN 0.414966 0.776119
109 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.414634 0.814286
110 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.414013 0.743243
111 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.413174 0.838235
112 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.412371 0.842105
113 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.411429 0.783784
114 GLU LEU PRO LEU VAL LYS ILE 0.409091 0.80597
115 VAL PRO LEU THR GLU ASP ALA GLU LEU 0.409091 0.823529
116 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.40884 0.831169
117 MDL 0.408163 0.68
118 ACE PRO LEU HIS SER TPO 0.407895 0.759494
119 GLU TYR GLY PRO LYS TRP ASN LYS 0.406977 0.816901
120 TYR PRO TYR ASP VAL PRO ASP TYR ALA 0.406452 0.842857
121 LEU ASN PHE PRO ILE SER PRO 0.405229 0.926471
122 LEU PRO PHE ASP ARG THR THR ILE MET 0.403409 0.782051
123 MET LEU ILE TYR SER MET TRP GLY LYS 0.403315 0.810811
124 ASP ASP TRP ASN TRP GLU VAL GLU ASP 0.402685 0.735294
125 TYR TYR SER ILE ALA PRO HIS SER ILE 0.402367 0.863014
126 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.402299 0.915493
127 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.401198 0.857143
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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