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 1256 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 1068 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 922 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: 154
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 0.651007 0.915493
3 THR LEU PRO TRP ASP LEU TRP THR THR 0.615385 0.940298
4 PRO GLN PRO VAL ASP SER TRP VAL 0.584416 0.940298
5 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.583893 0.911765
6 PHE SER ASP PRO TRP GLY GLY 0.567568 0.924242
7 ABA SER LEU TRP ASN GLY PRO HIS LEU 0.55625 0.942029
8 GLY SER ASP PRO TRP LYS 0.553191 0.909091
9 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.538462 0.780822
10 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.530864 0.828947
11 ILE SER PRO ARG THR LEU ASP ALA TRP 0.52907 0.878378
12 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.526946 0.824324
13 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.526012 0.810127
14 MET VAL TRP GLY PRO ASP PRO LEU TYR VAL 0.523256 0.849315
15 ALA PRO ALA TRP LEU PHE GLU ALA 0.522293 0.865672
16 ALA LEU ASP LYS TRP ALA SER 0.517986 0.833333
17 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.517241 0.954545
18 GLU LEU ASP HOX TRP ALA SER 0.517007 0.768116
19 ALA LEU TRP GLY PRO ASP PRO ALA ALA ALA 0.515924 0.909091
20 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.5125 0.893939
21 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.511905 0.837838
22 TRP PRO TRP 0.511811 0.787879
23 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.511236 0.822785
24 MET TYR TRP TYR PRO TYR 0.510067 0.767123
25 TRP GLU TYR ILE PRO ASN VAL 0.509317 0.873239
26 GLU LEU ASP LYS TRP ALA SER 0.506944 0.833333
27 LEU GLU LEU ASP LYS TRP ALA SER LEU 0.506667 0.848485
28 MET ASN TRP ASN ILE 0.503876 0.691176
29 ALA VAL PRO TRP 0.503759 0.818182
30 SER TRP PHE PRO 0.50365 0.893939
31 GLU LEU ASP HIS TRP ALA SER 0.503356 0.779412
32 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.502762 0.822785
33 GLU LEU ASP ORN TRP ALA SER 0.5 0.818182
34 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.5 0.893939
35 LEU PRO PHE ASP LYS SER THR ILE MET 0.49697 0.859155
36 SER ASP ILE LEU PHE PRO ALA ASP SER 0.496644 0.909091
37 ALA LEU ASP LYS TRP ASP 0.496296 0.772727
38 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.491329 0.810811
39 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.486667 0.768116
40 ARG PHE PRO LEU THR PHE GLY TRP 0.48538 0.851351
41 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.485207 0.808219
42 ASN ASP LYS TYR GLU PRO PHE TRP GLU 0.482759 0.802817
43 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.48125 0.791667
44 SER ASN TRP SER HIS PRO GLN PHE GLU LYS 0.479532 0.869565
45 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.479532 0.824324
46 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.477419 0.837838
47 ARG PRO ARG PRO ASP ASP LEU GLU ILE 0.477124 0.767123
48 TYR TYR SER ILE ILE PRO HIS SER ILE 0.474684 0.887324
49 LYS TYR TYR SER ILE ILE PRO HIS SER ILE 0.474684 0.887324
50 ARG LEU TRP SER 0.474453 0.69863
51 GLU LEU ASP NRG TRP ALA SER 0.471698 0.691358
52 GLU PRO GLN ALA PRO TRP MET GLU 0.469136 0.791667
53 ARG TYR PRO LEU THR PHE GLY TRP 0.468927 0.828947
54 SER LEU LEU MET TRP ILE THR GLN SER 0.467949 0.763889
55 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.467391 0.835616
56 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.467033 0.853333
57 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.466292 0.831169
58 PRO LYS LEU GLU PRO TRP LYS HIS PRO 0.465909 0.852941
59 ILE THR ASP GLN VAL PRO PHE SER VAL 0.465839 0.882353
60 LEU PRO PHE ASP LYS THR THR ILE MET 0.463415 0.830986
61 GLU LEU ASP LYS TRP ALA ASN 0.463087 0.764706
62 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.4625 0.75
63 SER PRO HIS ASN PRO ILE SER ASP VAL ASP 0.460432 0.867647
64 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.458599 0.882353
65 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 0.457317 0.826087
66 MET HIS PRO ALA GLN THR SER GLN TRP 0.457143 0.851351
67 GLU ASN ASP LYS TRP ALA SER 0.456376 0.779412
68 LYS PRO HIS SER ASP 0.455172 0.838235
69 SER LEU LEU MET TRP ILE THR GLN LEU 0.455128 0.763889
70 ILE MET ASP GLN VAL PRO PHE SER VAL 0.454545 0.84507
71 GLY GLU GLU TRP GLY PRO TRP VAL NH2 0.453947 0.878788
72 GLU GLN ASP LYS TRP ALA SER 0.453333 0.791045
73 GLU ALA ASP LYS TRP GLN SER 0.453333 0.791045
74 SER LEU LEU MET TRP ILE THR GLN VAL 0.45283 0.763889
75 GLU LEU ASP LYS TRP ALA GLY 0.452703 0.761194
76 ALA GLN TRP GLY PRO ASP PRO ALA ALA ALA 0.452381 0.865672
77 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.452128 0.831169
78 LEU LEU GLU LEU ASP LYS TRP ALA NH2 0.45098 0.757576
79 SER LEU LEU MET TRP ILE THR GLN CYS 0.45 0.763889
80 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.45 0.73913
81 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.449735 0.818182
82 MET TRP ARG PRO TRP 0.449367 0.701299
83 ALA ASN SER ARG LEU PRO THR SER ILE ILE 0.449275 0.850746
84 PHE ALA PRO GLY ASN TYR PRO ALA TRP 0.448276 0.847222
85 ASP SER LYS ASP VAL LYS GLU TRP TYR VAL ZN 0.447205 0.791667
86 GLY LEU MET TRP LEU SER TYR PHE VAL 0.447205 0.753425
87 SER LEU LEU MET TRP ILE THR GLN ALA 0.446541 0.763889
88 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.444444 0.808219
89 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.44382 0.756757
90 ALA LEU ASP LYS TRP GLN ASN 0.442857 0.757576
91 LEU PRO PRO LEU ASP ILE THR PRO TYR 0.441718 0.855072
92 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.439306 0.913043
93 GLU LEU GLU LYS TRP ALA SER 0.439189 0.818182
94 SER SER VAL ILE GLY VAL TRP TYR LEU 0.438272 0.797101
95 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.43787 0.914286
96 ACE TRP ARG VAL PRO 0.437086 0.756757
97 GLU LEU PRO LEU VAL LYS ILE 0.435374 0.787879
98 SER ARG ASP HIS SER ARG THR PRO MET 0.432749 0.759494
99 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.432432 0.828947
100 PHE PRO THR LYS ASP VAL ALA LEU 0.43125 0.865672
101 HIS SER ILE THR TYR LEU LEU PRO VAL 0.429412 0.887324
102 PHE SER HIS PRO GLN ASN THR 0.428571 0.857143
103 TYR TYR SER ILE ALA PRO HIS SER ILE 0.427711 0.861111
104 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.425926 0.743243
105 VAL ASP SER LYS ASN THR SER SER TRP 0.425806 0.797101
106 LEU PRO PHE ASP ARG THR THR ILE MET 0.424419 0.769231
107 ASP GLU ASP LYS TRP ASP ASP PHE 0.423611 0.727273
108 ASP TRP GLU ILE VAL 0.423611 0.712121
109 GLN ALA SER GLN ASP VAL LYS ASN TRP 0.42236 0.823529
110 LEU ASN PHE PRO ILE SER PRO 0.421053 0.911765
111 ACE PRO TRP ALA THR CYS ASP SER NH2 0.420732 0.885714
112 MDL 0.42069 0.689189
113 SER ILE TYR PHE TPO PRO GLU LEU TYR ASP 0.418994 0.828947
114 SER LEU ILE PRO TPO PRO ASP LYS 0.41875 0.810811
115 THR PRO TYR ASP ILE ASN GLN MET LEU 0.418605 0.786667
116 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.418301 0.72973
117 ACE ASN PRO ASP TRP ASP PHE ASN NH2 0.418301 0.75
118 GLU TYR LEU GLY LEU ASP VAL PRO VAL 0.417178 0.811594
119 MET LEU ILE TYR SER MET TRP GLY LYS 0.417143 0.808219
120 ALA SER ASN GLU ASN TRP GLU THR MET 0.416667 0.726027
121 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.416185 0.859155
122 ARG ARG LEU PRO ILE PHE SER ARG LEU 0.415663 0.821918
123 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.415663 0.826087
124 ASN ARG PRO ILE LEU SER LEU 0.415584 0.783784
125 ILE ASP TRP PHE ASP GLY LYS ASP 0.415094 0.818182
126 LYS PRO ILE VAL VAL LEU HIS GLY TYR 0.413793 0.830986
127 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.41358 0.852941
128 PRO GLN PHE SER LEU TRP LYS ARG 0.41358 0.850746
129 SER PRO LYS ARG ILE ALA 0.413333 0.753425
130 GLY LYS ILE SER LYS HIS TRP THR GLY ILE 0.412791 0.84058
131 SER SER VAL VAL GLY VAL TRP TYR LEU 0.4125 0.782609
132 LYS GLN TRP ASP ASN TYR GLU PHE ILE TRP 0.411765 0.71831
133 MET LEU LEU SER VAL PRO LEU LEU LEU GLY 0.410959 0.785714
134 THR SER THR LEU GLN GLU GLN ILE GLY TRP 0.410714 0.838235
135 ALA TRP LEU PHE GLU ALA 0.409396 0.69697
136 GLU SER ASP PRO ILE VAL ALA GLN TYR 0.408284 0.871429
137 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.408046 0.77027
138 PHE ASN PHE PRO GLN ILE THR 0.407643 0.855072
139 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.407407 0.743243
140 VAL SER GLN ASN TYR PRO ILE VAL GLN ASN 0.404908 0.84507
141 ALA ALA TRP LEU PHE GLU ALA 0.402597 0.69697
142 ASP ASN TRP GLN ASN GLY THR SER 0.402516 0.753623
143 PRO ALA TRP LEU PHE GLU ALA 0.402439 0.787879
144 ILE ASP TRP PHE ASP GLY LYS GLU 0.402439 0.818182
145 ILE PRO ALA TYR GLY VAL LEU THR ILE 0.401198 0.855072
146 LEU PRO PHE GLU LYS SER THR VAL MET 0.401163 0.84507
147 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.401163 0.786667
148 TYR GLN PHE GLY PRO ASP PHE PRO ILE ALA 0.40113 0.857143
149 ILE SER TYR GLY ASN ASP ALA LEU MET PRO 0.40113 0.813333
150 ARG ILE PRO SER TYR ARG TYR ARG TYR 0.4 0.802632
151 VAL VAL ARG PRO GLY SER LEU ASP LEU PRO 0.4 0.808219
152 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.4 0.861111
153 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.4 0.727273
154 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.4 0.746667
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: 31
This union binding pocket(no: 1) in the query (biounit: 3tjh.bio1) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.03952 0.41423 None
2 5DXG EST 0.02461 0.41304 3.09735
3 5DXE EST 0.03386 0.40263 3.09735
4 1AUA BOG 0.02123 0.42822 3.93701
5 5K53 STE 0.01559 0.40672 3.9823
6 3SQP 3J8 0.01473 0.43995 4.42478
7 1J78 VDY 0.04669 0.4055 4.44444
8 2QCX PF1 0.02073 0.43083 5
9 5UGW GSH 0.04247 0.4003 5.14286
10 3L1N PLM 0.01933 0.43046 5.55556
11 5EFC GTP 0.03022 0.42033 5.74713
12 1JJ7 ADP 0.01408 0.44041 5.75221
13 1TV5 N8E 0.03867 0.41632 6.19469
14 1XM4 PIL 0.01964 0.41806 7.22222
15 1XMU ROF 0.01938 0.41481 7.22222
16 3HLX PQQ 0.009357 0.41098 8.33333
17 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.01849 0.43939 8.84354
18 4UCC ZKW 0.03863 0.41511 9.29204
19 5DX3 EST 0.02383 0.41375 9.29204
20 5HYR EST 0.03128 0.40436 9.29204
21 5HCN DAO 0.0498 0.40771 9.44444
22 4L80 OXL 0.04349 0.40218 9.44444
23 5UC9 MYR 0.0445 0.40664 9.73451
24 1UC2 SUC 0.01401 0.4491 9.84252
25 2WHL MAN BMA BMA 0.04519 0.40038 12.3894
26 5CHR 4NC 0.0261 0.42579 13.8686
27 4F4S EFO 0.02504 0.42427 17.1053
28 1NF8 BOG 0.01091 0.44606 18.3333
29 4IBF 1D5 0.01628 0.4186 23.2558
30 1UO5 PIH 0.01293 0.43471 23.5294
31 1DL7 NCH 0.0393 0.41343 44.0367
32 4J26 EST 0.02947 0.40901 50
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