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 225 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 1331 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 (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3U7Y - FLC C6 H5 O7 C(C(=O)[O-....
2 1NC4 - DOF C23 H33 N5 O10 c1cc(ccc1C....
3 6PXH - DHF C19 H21 N7 O6 c1cc(ccc1C....
4 5DS8 - GLY 5CT GLY ALA n/a n/a
5 5DRN - 5CT C10 H23 N3 O3 C(CCNC[C@H....
6 6C5K Kd = 68.5 nM GP1 Z9M KDO KDO KDO n/a n/a
7 3KDM Kd = 0.1 uM TES C19 H28 O2 C[C@]12CC[....
8 1NC2 - DOE C27 H41 N5 O10 S c1cc(ccc1C....
9 2HVK - TBA C16 H36 N CCCC[N+](C....
10 5DUB - GLY 5GG GLY ALA n/a n/a
11 5MES Kd = 0.34 uM 7LT C44 H49 Cl2 N5 O4 CN1CCCN[C@....
12 6FS0 Kd = 0.00017 uM E4W C35 H34 Cl N5 O3 S2 Cc1c-2c(nn....
13 5BJZ - GLC GLC n/a n/a
14 3PGF - GLC GLC n/a n/a
15 1FE8 - NAG C8 H15 N O6 CC(=O)N[C@....
16 3LEV - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
17 1E4X Kd = 25 nM VAL VAL SER HIS PHE ASN ASP n/a n/a
18 4MA7 - P2Z C17 H20 N2 S CN(C)CCCN1....
19 4MA8 - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
20 4DVR - 0LY C17 H24 Br N3 O2 CC1(CC(CC(....
21 4UUJ - XA7 C24 H52 N CCCCCC[N+]....
22 6NFV - 1EM C26 H50 O5 CCCCCCCCCC....
23 6NFU - 1EM C26 H50 O5 CCCCCCCCCC....
24 2DWE - TBA C16 H36 N CCCC[N+](C....
25 1MJJ Kd = 1.83 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: VAL VAL SER HIS PHE ASN ASP; Similar ligands found: 87
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 SER ILE ILE GLN PHE GLU HIS LEU 0.51145 0.913793
5 ACE PHE HIS THR ABA NH2 0.508772 0.824561
6 ALA SER ASN GLU HIS MET GLU THR MET 0.496124 0.822581
7 HIS LEU TYR PHE SER SEP ASN 0.492647 0.80597
8 ACE SER HIS VAL ALA VAL GLU ASN ALA LEU 0.492308 0.912281
9 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.489796 0.71831
10 ACE PHE HIS THR ALA NH2 0.486957 0.839286
11 VAL GLN GLN GLU SER SER PHE VAL MET 0.483871 0.721311
12 SER HIS VAL ALA VAL GLU ASN ALA LEU 0.480916 0.928571
13 ILE ASN PHE ASP PHE ASN THR ILE 0.478632 0.741379
14 GLU THR LEU GLU ASP SER VAL PHE 0.476636 0.796296
15 ARG HIS ARG MLY VAL LEU ARG ASP ASN 0.471429 0.690141
16 VAL GLU GLU ASP HIS VAL ALA HIS ALA 0.46875 0.821429
17 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.466667 0.75
18 SER LEU PHE ASN THR VAL ALA THR LEU 0.465116 0.785714
19 VAL ASN ASP ILE PHE GLU ALA ILE 0.461538 0.719298
20 PHE SER HIS PRO GLN ASN THR 0.461538 0.787879
21 ACE PHE HIS ALA ALA NH2 0.460177 0.763636
22 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.457143 0.836066
23 VAL LEU HIS ASP ASP LEU LEU GLU ALA 0.454545 0.821429
24 ALA VAL TYR ASN PHE ALA THR MET 0.451128 0.6875
25 ARG GLN VAL ASN PHE LEU GLY LYS ILE ASN 0.447154 0.684211
26 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 0.445946 0.791045
27 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.445161 0.732394
28 ASP PHE SER ILE 0.441441 0.75
29 CYS ASP PTR ALA ASN PHE LYS 0.441441 0.672414
30 ACE SER LEU ASN PHE 0.4375 0.785714
31 GLU GLU ASN LEU LEU ASP PHE VAL ARG PHE 0.43662 0.703125
32 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.435714 0.8
33 DHI PRO PHE HIS LEU LEU VAL TYR 0.435065 0.671429
34 ALA VAL TYR ASP GLY ARG GLU HIS THR VAL 0.434211 0.80303
35 PRO HIS PRO PHE HIS STA VAL ILE HIS LYS 0.433566 0.822581
36 CYS VAL ASN GLY SER CYS PHE THR VAL 0.432836 0.775862
37 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.432624 0.783333
38 MET PHE SER ILE ASP ASN ILE LEU ALA 0.431655 0.754098
39 ARG HIS ARG MLY VAL LEU ARG ASP TYR 0.430464 0.689189
40 GLU LYS VAL HIS VAL GLN 0.429688 0.793103
41 SER VAL TYR ASP PHE PHE VAL TRP LEU 0.429577 0.85
42 GLY ALA PHE THR PHE ASN GLU ASP PHE 0.428571 0.736842
43 THR LYS ASN TYR LYS GLN PHE SER VAL 0.428571 0.758065
44 HIS VAL ALA VAL GLU ASN ALA LEU 0.427481 0.821429
45 SER HIS LYS ILE ASP ASN LEU ASP 0.425532 0.866667
46 HIS ILE PHE SER 0.425 0.75
47 ALA THR ARG ASN PHE SER GLY 0.424242 0.6875
48 LYS SER HIS GLN GLU 0.424 0.827586
49 GLN PHE LYS ASP ASN VAL ILE LEU LEU 0.422535 0.716667
50 HIS SER LEU PHE HIS PUK THR PRO 0.420382 0.779412
51 TYR GLN GLU SER THR ASP PHE THR PHE LEU 0.420168 0.719298
52 PHE GLU ASP LEU ARG VAL SER SER PHE 0.41958 0.71875
53 PHE SER GLN HIS LYS THR SER TPO ILE 0.419355 0.753623
54 LEU LEU TYR GLY PHE VAL ASN TYR VAL 0.419118 0.721311
55 PHE ASN GLU LEU SER HIS LEU 0.418033 0.910714
56 PCA PHE ARG HIS ASP SER GLY TYR GLU VAL 0.417808 0.765625
57 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.417266 0.772727
58 LEU LEU TYR GLY PHE VAL ASN TYR ILE 0.417266 0.709677
59 LYS ALA VAL PHE ASN PHE ALA THR MET 0.416667 0.66129
60 LEU GLY TYR GLY PHE VAL ASN TYR ILE 0.416058 0.709677
61 GLY ASN TYR SER PHE TYR ALA LEU 0.414062 0.754098
62 LYS VAL LEU PHE LEU ASP GLY 0.414062 0.65
63 GLY VAL TYR ASP GLY ARG GLU HIS THR VAL 0.412903 0.80303
64 ARG ARG GLU VAL HIS THR TYR TYR 0.412162 0.80303
65 GLN VAL ASN PHE LEU GLY LYS 0.411765 0.7
66 GLY ASN PHE LEU GLN SER ARG 0.411765 0.71875
67 LYS PRO HIS SER ASP 0.410448 0.753846
68 ASP HIS ASP ALA HIS ALA 0.410256 0.851852
69 GLU LEU ASP HIS TRP ALA SER 0.409722 0.929825
70 PHE GLU ASP LEU ARG VAL LEU SER PHE 0.409722 0.71875
71 SER LEU PHE ASN THR VAL ALA THR LEU TYR 0.408451 0.762712
72 ALA HIS HIS 0.407767 0.777778
73 ASP PHE GLN GLU SER ALA ASP SER PHE LEU 0.407407 0.793103
74 THR GLU ASN LEU TYR PHE GLN SER GLY THR 0.406897 0.746032
75 THR PHE LYS LYS THR ASN 0.406504 0.745763
76 GLY SER HIS LEU GLU VAL GLN GLY TYR TRP 0.406061 0.828125
77 SER ILE ILE ASN PHE GLU LYS LEU 0.405797 0.75
78 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.405405 0.727273
79 THR ASN GLU PHE TYR ALA 0.404762 0.728814
80 SER PTR VAL ASN VAL GLN ASN 0.40458 0.69697
81 SER LEU PHE ASN THR ILE ALA VAL LEU 0.404255 0.77193
82 GLU ASN LEU TYR PHE GLN 0.403101 0.688525
83 VAL SER PHE ASN FRD PRO GLN ILE THR ALA 0.402597 0.7
84 CYS VAL PHE MET 0.401709 0.616667
85 TYR PHE SER SEP ASN 0.401575 0.651515
86 ILE ASP TRP PHE ASP GLY LYS ASP 0.401361 0.730159
87 MET ASP TRP ASN MET HIS ALA ALA 0.401361 0.790323
Similar Ligands (3D)
Ligand no: 1; Ligand: VAL VAL SER HIS PHE ASN ASP; 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 : 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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