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Receptor
PDB id Resolution Class Description Source Keywords
1FO0 2.5 Å EC: 3.-.-.- MURINE ALLOREACTIVE SCFV TCR-PEPTIDE-MHC CLASS I MOLECULE CO MUS MUSCULUS T CELL RECEPTOR CLASS I MHC H-2KB TCR-PMHC COMPLEX IMMUN
Ref.: CRYSTAL STRUCTURE OF A T CELL RECEPTOR BOUND TO AN ALLOGENEIC MHC MOLECULE. NAT.IMMUNOL. V. 1 291 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ILE ASN PHE ASP PHE ASN THR ILE P:1;
Valid;
none;
Kd = 2.6 uM
982.082 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1FO0 2.5 Å EC: 3.-.-.- MURINE ALLOREACTIVE SCFV TCR-PEPTIDE-MHC CLASS I MOLECULE CO MUS MUSCULUS T CELL RECEPTOR CLASS I MHC H-2KB TCR-PMHC COMPLEX IMMUN
Ref.: CRYSTAL STRUCTURE OF A T CELL RECEPTOR BOUND TO AN ALLOGENEIC MHC MOLECULE. NAT.IMMUNOL. V. 1 291 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 1FO0 Kd = 2.6 uM ILE ASN PHE ASP PHE ASN THR 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 209 families.
1 1FO0 Kd = 2.6 uM ILE ASN PHE ASP PHE ASN THR 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 173 families.
1 1FO0 Kd = 2.6 uM ILE ASN PHE ASP PHE ASN THR ILE n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ILE ASN PHE ASP PHE ASN THR ILE; Similar ligands found: 100
No: Ligand ECFP6 Tc MDL keys Tc
1 ILE ASN PHE ASP PHE ASN THR ILE 1 1
2 VAL ASN ASP ILE PHE GLU ALA ILE 0.62037 0.857143
3 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.610526 0.895833
4 SER LEU PHE ASN THR VAL ALA THR LEU 0.526316 0.823529
5 ASP PHE GLU GLU ILE 0.520408 0.77551
6 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.519685 0.87037
7 THR PHE LYS LYS THR ASN 0.504762 0.777778
8 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.504202 0.833333
9 THR ASN GLU PHE TYR ALA 0.5 0.9
10 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.491803 0.833333
11 LYS VAL ILE THR PHE ILE ASP LEU 0.491525 0.796296
12 SER LEU PHE ASN THR ILE ALA VAL LEU 0.487805 0.843137
13 ARG ABA PHE ILE PHE ALA ASN ILE 0.487395 0.724138
14 ARG ABA GLN ILE PHE ALA ASN ILE 0.487395 0.769231
15 MET ASN TYR ASP ILE 0.483871 0.816327
16 MET PHE SER ILE ASP ASN ILE LEU ALA 0.483871 0.785714
17 ALA VAL TYR ASN PHE ALA THR MET 0.483333 0.803571
18 CYS THR PHE LYS THR LYS THR ASN 0.481818 0.763636
19 LYS ALA VAL PHE ASN PHE ALA THR MET 0.479675 0.775862
20 VAL VAL SER HIS PHE ASN ASP 0.478632 0.741379
21 GLU THR PHE TYR VAL ASP GLY 0.478261 0.8
22 CYS VAL ASN GLY SER CYS PHE THR VAL 0.475 0.777778
23 GLU THR LEU LEU ASP LEU ASP PHE ASP PRO 0.474576 0.671875
24 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.472441 0.777778
25 ILE THR ASP GLN VAL PRO PHE SER VAL 0.466667 0.651515
26 FME TYR PHE ILE ASN ILE LEU THR LEU 0.464567 0.839286
27 ARG ABA VAL ILE PHE ALA ASN ILE 0.463415 0.677966
28 LEU ASP GLU GLU THR GLY GLU PHE LEU 0.462185 0.777778
29 LYS MET ASN THR GLN PHE THR ALA VAL 0.460938 0.728814
30 GLU ILE ILE ASN PHE GLU LYS LEU 0.459016 0.727273
31 SER LEU TYR ASN THR ILE ALA THR LEU 0.458333 0.849057
32 SER LEU PHE ASN THR VAL ALA THR LEU TYR 0.456693 0.830189
33 GLU ASN LEU TYR PHE GLN 0.45614 0.846154
34 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.456 0.666667
35 ASP PHE M3L THR ASP 0.455357 0.693548
36 SER ILE ILE ASN PHE GLU LYS LEU 0.455285 0.781818
37 GLY ALA GLN THR PHE TYR VAL ASP GLY ALA 0.454545 0.8
38 ALA THR ARG ASN PHE SER GLY 0.453782 0.683333
39 ASN GLN LEU ALA TRP PHE ASP THR ASP LEU 0.452555 0.818182
40 SER TRP PHE GLN THR ASP LEU 0.450382 0.775862
41 LYS ALA VAL TYR ASN PHE ALA THR MET 0.450382 0.766667
42 LEU THR THR LYS LEU THR ASN THR ASN ILE 0.449541 0.777778
43 ALA GLU THR PHE 0.444444 0.833333
44 LYS ALA LEU TYR ASN PHE ALA THR MET 0.443609 0.766667
45 ALA PHE THR SER 0.443299 0.74
46 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.442748 0.721311
47 ALA LEU TYR ASN THR ALA ALA ALA LEU 0.442478 0.86
48 PHE GLU ASP ASN PHE VAL PRO 0.439024 0.646154
49 ASP PHE GLU ASP TYR GLU PHE ASP 0.436364 0.773585
50 LYS GLN TRP ASP ASN TYR GLU PHE ILE TRP 0.435714 0.807018
51 THR LYS ASN TYR LYS GLN PHE SER VAL 0.434426 0.789474
52 ACE ASP ASP PTR VAL ASN VAL 0.432432 0.677966
53 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.431818 0.807018
54 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.429688 0.811321
55 LEU PRO PHE ASP LYS THR THR ILE MET 0.429577 0.614286
56 ACE ASN TRP GLU THR PHE 0.427419 0.818182
57 MET ASN TRP ASN ILE 0.427273 0.811321
58 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.426357 0.846154
59 PHE ASN PHE PRO GLN ILE THR 0.426357 0.730159
60 GLY ILE LEU GLU PHE VAL PHE THR LEU 0.42623 0.846154
61 SER LEU TYR ASN THR VAL ALA THR LEU 0.42623 0.811321
62 ILE ASP TRP PHE ASP GLY LYS ASP 0.425373 0.7
63 GLY ALA GLU THR PHE TYR VAL ASP GLY ALA 0.425197 0.785714
64 LYS PRO ILE VAL GLN TYR ASP ASN PHE 0.424658 0.676471
65 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.424 0.814815
66 PHE GLU ALA ASN GLY ASN LEU ILE 0.424 0.792453
67 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.423611 0.619718
68 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.421053 0.728814
69 ALA GLU THR PHE TYR VAL ASP GLY 0.420561 0.8
70 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.42029 0.603175
71 ARG GLN ALA ASN PHE LEU GLY LYS 0.417391 0.735849
72 ARG GLN VAL ASN PHE LEU GLY LYS ILE ASN 0.417391 0.711538
73 THR LYS ASN TYR LYS GLN THR SER VAL 0.417323 0.741379
74 MET ASN GLU ASN ILE 0.416667 0.8125
75 PHE LEU THR GLY ILE GLY ILE ILE THR VAL 0.415254 0.843137
76 ARG GLN PHE GLY PRO ASP PHE PRO THR ILE 0.414474 0.647887
77 ILE GLY PRO GLY ARG ALA PHE TYR THR ILE 0.414474 0.625
78 ACE PHE HIS THR ABA NH2 0.414414 0.763636
79 ILE MET ASP GLN VAL PRO PHE SER VAL 0.412587 0.6
80 SER LEU TYR ASN VAL VAL ALA THR LEU 0.41129 0.811321
81 ARG PRO GLY ASN PHE PHE GLN ASN ARG PRO 0.410714 0.754717
82 ILE ASP TRP PHE ASP GLY LYS GLU 0.410072 0.7
83 LEU PRO PHE ASP LYS SER THR ILE MET 0.409396 0.605634
84 GLU ASP GLU ASP PHE GLU ILE LEU SEP LEU 0.408759 0.666667
85 PHE GLN PRO GLN ASN GLY GLN PHE ILE 0.408759 0.646154
86 ALA ILE PHE GLN SER SER MET THR LYS 0.407692 0.728814
87 THR ASN GLU PHE TYR PHE 0.407407 0.82
88 SER PRO ILE VAL PRO SER PHE ASP MET 0.407143 0.605634
89 LYS VAL LEU PHE LEU ASP GLY 0.40678 0.672727
90 GLY ILE LEU GLY LEU VAL PHE THR LEU 0.406504 0.807692
91 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.406015 0.851852
92 VAL SER PHE ASN FRD PRO GLN ILE THR ALA 0.405594 0.671642
93 ARG GLN ALA ASN PHE LEU GLY LYS ILE ASN 0.405405 0.711538
94 ACE ASP LEU GLN THR SER ILE 0.405405 0.754717
95 ACE SER LEU ASN PHE 0.403846 0.788462
96 GLU THR LEU GLU ASP SER VAL PHE 0.401961 0.764706
97 GLY ILE ILE ASN THR LEU 0.401961 0.803922
98 ILE ASP TRP PHE GLU GLY LYS GLU 0.4 0.672131
99 TYR LEU GLY GLY PRO ASP PHE PRO THR ILE 0.4 0.676471
100 CYS THR GLU LEU LYS LEU ASN ASP TYR 0.4 0.77193
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FO0; Ligand: ILE ASN PHE ASP PHE ASN THR ILE; Similar sites found with APoc: 143
This union binding pocket(no: 1) in the query (biounit: 1fo0.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 5NNT DPV None
2 4F4S EFO None
3 5ET3 60C None
4 4WG0 CHD None
5 4HBM 0Y7 2.5
6 4OAS 2SW 3.125
7 5M37 9SZ 3.91304
8 5M36 9SZ 3.93013
9 1NU4 MLA 4.12371
10 4DOO DAO 4.31034
11 3RV5 DXC 4.49438
12 1UUY PPI 5.38922
13 5IUY BOG 5.7971
14 1RV1 IMZ 5.88235
15 2VWA PTY 5.94059
16 1GEG GLC 6.06061
17 5V4R MGT 6.17284
18 2BHW NEX 6.25
19 5NM7 GLY 6.76692
20 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 6.89655
21 6DIO CIT 6.89655
22 2CB8 MYA 6.89655
23 3HP9 CF1 6.89655
24 4TV1 36M 7.07071
25 2BJ4 OHT 7.07071
26 5WGD EST 7.07071
27 5WGQ EST 7.07071
28 5DXE EST 7.07071
29 4TUZ 36J 7.07071
30 4MG7 27H 7.07071
31 3UUD EST 7.07071
32 5K53 STE 7.07071
33 2QZO KN1 7.07071
34 3G58 988 7.07071
35 5HYR EST 7.07071
36 4MG8 27J 7.07071
37 4MGD 27N 7.07071
38 6BMS PLM 7.07071
39 1XMY ROL 7.14286
40 1H0A I3P 7.14286
41 3CHT 4NB 7.14286
42 6BR8 6OU 7.75862
43 2RH1 CLR 7.75862
44 6BR9 6OU 7.75862
45 3SQP 3J8 8.03571
46 5AZC PGT 8.03571
47 2HZQ STR 8.04598
48 2BHZ MAL 8.08081
49 5UGW GSH 8.08081
50 4RC8 STE 8.10811
51 5KOR GDP 8.62069
52 4K10 NI9 8.62069
53 1NF8 BOG 8.92857
54 4DE3 DN8 8.92857
55 5XJ7 87O 8.92857
56 3R9V DXC 8.92857
57 1XZ3 ICF 8.92857
58 6CB2 OLC 9.09091
59 3E70 GDP 9.09091
60 1Q7E MET 9.09091
61 4LWU 20U 9.41177
62 5V3Y 5V8 9.48276
63 6B21 C9V 9.48276
64 5OSW DIU 9.82143
65 1RQJ RIS 9.82143
66 2WOR 2AN 10
67 1DTL BEP 10.101
68 1XVB 3BR 10.3448
69 1YYE 196 10.3448
70 1A05 IPM 10.3448
71 5CXI 5TW 10.3448
72 3OLL EST 10.3448
73 3W5N RAM 11.1111
74 1R6N 434 11.1111
75 3ROE THM 11.2069
76 3NB0 G6P 11.2069
77 5CHR 4NC 11.6071
78 5ICK FEZ 11.6071
79 5XSS XYP 12.069
80 2BP1 FLC 12.1212
81 5W7B MYR 12.1212
82 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 12.1212
83 1GVE CIT 12.1212
84 3O01 DXC 12.5
85 2BCG GER 12.6214
86 4V1F BQ1 12.7907
87 5MWE TCE 12.8571
88 2GWH PCI 13.1313
89 2QCX PF1 13.3929
90 2Q4G CIT 13.7931
91 1M2Z BOG 14.1414
92 4Q0A 4OA 14.1414
93 2ZZV LAC 14.2857
94 3W54 RNB 15.1515
95 4YMU ARG 15.1515
96 3OBT SLB 15.1786
97 3KP6 SAL 15.2318
98 3KYQ DPV 15.5172
99 1AUA BOG 16.0714
100 1GNI OLA 16.0714
101 4UCC ZKW 16.1616
102 5VRH OLB 16.1616
103 3AQT RCO 16.1616
104 4URN NOV 16.3793
105 1XF1 CIT 16.9643
106 4YSX E23 17.1717
107 2Y69 CHD 17.2414
108 4UMJ BFQ 17.8571
109 1ZED PNP 18.1818
110 5ZCO PEK 18.3486
111 5W97 CHD 18.3486
112 5Z84 CHD 18.3486
113 5ZCO CHD 18.3486
114 2HHP FLC 18.75
115 5FPN KYD 19.1919
116 3B99 U51 19.1919
117 1HBK MYR 20.2247
118 4OAR 2S0 20.6897
119 5LX9 OLB 21.5517
120 5LX9 OLA 21.5517
121 3ETG GWD 22.2222
122 1ELW GLY PRO THR ILE GLU GLU VAL ASP 22.8814
123 5Y02 HBX 23.2323
124 5Y02 MXN 23.2323
125 1J78 VDY 23.2759
126 4OGQ 1O2 24.3243
127 4OGQ 7PH 24.3243
128 4OGQ SQD 24.3243
129 4OGQ UMQ 24.3243
130 4RJD TFP 25.7576
131 4ZGM 32M 25.8065
132 1TV5 N8E 25.8621
133 4DXJ 0M9 25.8621
134 4G86 BNT 25.8929
135 6C1R EFD 25.8929
136 6B04 C6J 31.25
137 3X01 AMP 31.3131
138 2UW1 GVM 33.3333
139 5LWY OLB 35.514
140 5OCA 9QZ 40.5172
141 5E70 RCD 40.5172
142 3WFD AXO 46.5517
143 5C1M OLC 47.3214
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