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Receptor
PDB id Resolution Class Description Source Keywords
1E4X 1.9 Å NON-ENZYME: IMMUNE CROSSREACTIVE BINDING OF A CIRCULARIZED PEPTIDE TO AN ANTI-TGFALPHA ANTIBODY FAB-FRAGMENT MUS MUSCULUS IMMUNE SYSTEM COMPLEX (ANTIBODY/ANTIGEN) CROSS-REACTIVITY PROTEIN-PEPTIDE RECOGNITION
Ref.: CROSS-REACTIVE BINDING OF CYCLIC PEPTIDES TO AN ANTI-TGF ALPHA ANTIBODY FAB FRAGMENT: AN X-RAY STRUCTURAL AND THERMODYNAMIC ANALYSIS J.MOL.BIOL. V. 314 293 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
VAL VAL SER HIS PHE ASN ASP P:1;
Q:1;
Valid;
Valid;
none;
none;
Kd = 25 nM
815.862 n/a O=C([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1E4X 1.9 Å NON-ENZYME: IMMUNE CROSSREACTIVE BINDING OF A CIRCULARIZED PEPTIDE TO AN ANTI-TGFALPHA ANTIBODY FAB-FRAGMENT MUS MUSCULUS IMMUNE SYSTEM COMPLEX (ANTIBODY/ANTIGEN) CROSS-REACTIVITY PROTEIN-PEPTIDE RECOGNITION
Ref.: CROSS-REACTIVE BINDING OF CYCLIC PEPTIDES TO AN ANTI-TGF ALPHA ANTIBODY FAB FRAGMENT: AN X-RAY STRUCTURAL AND THERMODYNAMIC ANALYSIS J.MOL.BIOL. V. 314 293 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 208 families.
1 1E4X Kd = 25 nM VAL VAL SER HIS PHE ASN ASP n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5DS8 - GLY 5CT GLY ALA n/a n/a
2 1FE8 - NAG C8 H15 N O6 CC(=O)N[C@....
3 1E4X Kd = 25 nM VAL VAL SER HIS PHE ASN ASP n/a n/a
4 4MA8 - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 3U7Y - FLC C6 H5 O7 C(C(=O)[O-....
2 1NC4 - DOF C23 H33 N5 O10 c1cc(ccc1C....
3 5DS8 - GLY 5CT GLY ALA n/a n/a
4 5DRN - 5CT C10 H23 N3 O3 C(CCNC[C@H....
5 3KDM Kd = 0.1 uM TES C19 H28 O2 C[C@]12CC[....
6 1NC2 - DOE C27 H41 N5 O10 S c1cc(ccc1C....
7 2HVK - TBA C16 H36 N CCCC[N+](C....
8 5DUB - GLY 5GG GLY ALA n/a n/a
9 5MES ic50 = 0.045 uM 7LT C44 H49 Cl2 N5 O4 CN1CCCN[C@....
10 6FS0 Kd = 0.00017 uM E4W C35 H34 Cl N5 O3 S2 Cc1c-2c(nn....
11 5BJZ - MAL C12 H22 O11 C([C@@H]1[....
12 3PGF - GLC GLC n/a n/a
13 1FE8 - NAG C8 H15 N O6 CC(=O)N[C@....
14 3LEV - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
15 1E4X Kd = 25 nM VAL VAL SER HIS PHE ASN ASP n/a n/a
16 4MA7 - P2Z C17 H20 N2 S CN(C)CCCN1....
17 4MA8 - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
18 4DVR - 0LY C17 H24 Br N3 O2 CC1(CC(CC(....
19 4UUJ - XA7 C24 H52 N CCCCCC[N+]....
20 2DWE - TBA C16 H36 N CCCC[N+](C....
21 1MJJ Kd = 1.83 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: VAL VAL SER HIS PHE ASN ASP; Similar ligands found: 78
No: Ligand ECFP6 Tc MDL keys Tc
1 VAL VAL SER HIS PHE ASN ASP 1 1
2 ALA LYS PHE ARG HIS ASP 0.540323 0.746032
3 SER HIS PHE ASN GLU TYR GLU 0.526718 0.85
4 ACE PHE HIS THR ABA NH2 0.508772 0.824561
5 ALA SER ASN GLU HIS MET GLU THR MET 0.496124 0.822581
6 ACE SER HIS VAL ALA VAL GLU ASN ALA LEU 0.492308 0.912281
7 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.489796 0.71831
8 ACE PHE HIS THR ALA NH2 0.486957 0.839286
9 VAL GLN GLN GLU SER SER PHE VAL MET 0.483871 0.721311
10 ACE PHE HIS THR GLY NH2 0.482456 0.877193
11 SER HIS VAL ALA VAL GLU ASN ALA LEU 0.480916 0.928571
12 ILE ASN PHE ASP PHE ASN THR ILE 0.478632 0.741379
13 ARG HIS ARG MLY VAL LEU ARG ASP ASN 0.471429 0.690141
14 VAL GLU GLU ASP HIS VAL ALA HIS ALA 0.46875 0.821429
15 SER LEU PHE ASN THR VAL ALA THR LEU 0.465116 0.785714
16 GLU THR LEU GLU ASP SER VAL PHE 0.462963 0.796296
17 VAL ASN ASP ILE PHE GLU ALA ILE 0.461538 0.719298
18 ACE PHE HIS ALA ALA NH2 0.460177 0.763636
19 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.457143 0.836066
20 DVA DPR GLY DSN DGN DHI DTY DAS DSN 0.456376 0.794118
21 VAL LEU HIS ASP ASP LEU LEU GLU ALA 0.454545 0.821429
22 ALA VAL TYR ASN PHE ALA THR MET 0.451128 0.6875
23 LYS ALA VAL PHE ASN PHE ALA THR MET 0.448529 0.692308
24 ARG GLN VAL ASN PHE LEU GLY LYS ILE ASN 0.447154 0.684211
25 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 0.445946 0.791045
26 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.445161 0.732394
27 THR LYS ASN TYR LYS GLN PHE SER VAL 0.439394 0.758065
28 ACE SER LEU ASN PHE 0.4375 0.785714
29 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.43662 0.703125
30 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.435714 0.8
31 DHI PRO PHE HIS LEU LEU VAL TYR 0.435065 0.671429
32 PRO HIS PRO PHE HIS STA VAL ILE HIS LYS 0.433566 0.822581
33 CYS VAL ASN GLY SER CYS PHE THR VAL 0.432836 0.775862
34 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.432624 0.783333
35 MET PHE SER ILE ASP ASN ILE LEU ALA 0.431655 0.754098
36 ARG HIS ARG MLY VAL LEU ARG ASP TYR 0.430464 0.689189
37 PHE ASN GLU LEU SER HIS LEU 0.429752 0.910714
38 GLU LYS VAL HIS VAL GLN 0.429688 0.793103
39 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.429577 0.85
40 HIS VAL ALA VAL GLU ASN ALA LEU 0.427481 0.821429
41 SER HIS LYS ILE ASP ASN LEU ASP 0.425532 0.866667
42 HIS ILE PHE SER 0.425 0.75
43 ALA THR ARG ASN PHE SER GLY 0.424242 0.6875
44 LYS SER HIS GLN GLU 0.424 0.827586
45 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.423729 0.719298
46 LYS ALA VAL TYR ASN PHE ALA THR MET 0.423611 0.686567
47 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.422535 0.716667
48 PHE SER GLN HIS LYS THR SER TPO ILE 0.419355 0.753623
49 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.419118 0.721311
50 PCA PHE ARG HIS ASP SER GLY TYR GLU VAL 0.417808 0.765625
51 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.417266 0.709677
52 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.417266 0.772727
53 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.416058 0.709677
54 GLY ASN TYR SER PHE TYR ALA LEU 0.414062 0.754098
55 LYS VAL LEU PHE LEU ASP GLY 0.414062 0.65
56 IVA HIS PRO PHE HIS STA LEU PHE 0.413043 0.836066
57 GLY VAL TYR ASP GLY ARG GLU HIS THR VAL 0.412903 0.80303
58 GLN VAL ASN PHE LEU GLY LYS 0.411765 0.7
59 GLY ASN PHE LEU GLN SER ARG 0.411765 0.71875
60 LYS PRO HIS SER ASP 0.410448 0.753846
61 ASP HIS ASP ALA HIS ALA 0.410256 0.851852
62 GLU LEU ASP HIS TRP ALA SER 0.409722 0.929825
63 SER LEU PHE ASN THR VAL ALA THR LEU TYR 0.408451 0.762712
64 ALA HIS HIS 0.407767 0.777778
65 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.406897 0.746032
66 THR PHE LYS LYS THR ASN 0.406504 0.745763
67 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.406061 0.828125
68 SER ILE ILE ASN PHE GLU LYS LEU 0.405797 0.75
69 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.405405 0.727273
70 THR ASN GLU PHE TYR ALA 0.404762 0.728814
71 SER PTR VAL ASN VAL GLN ASN 0.40458 0.69697
72 GLY ALA GLN THR PHE TYR VAL ASP GLY ALA 0.404412 0.737705
73 SER LEU PHE ASN THR ILE ALA VAL LEU 0.404255 0.77193
74 GLU ASN LEU TYR PHE GLN 0.403101 0.688525
75 VAL SER PHE ASN FRD PRO GLN ILE THR ALA 0.402597 0.7
76 CYS VAL PHE MET 0.401709 0.616667
77 ILE ASP TRP PHE ASP GLY LYS ASP 0.401361 0.730159
78 MET ASP TRP ASN MET HIS ALA ALA 0.401361 0.790323
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1E4X; Ligand: VAL VAL SER HIS PHE ASN ASP; 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: 1e4x.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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