Receptor
PDB id Resolution Class Description Source Keywords
5OX2 2.24 Å EC: 3.4.21.62 CRYSTAL STRUCTURE OF THYMOLIGASE, A SUBSTRATE-TAILORED PEPTI VARIANT BACILLUS AMYLOLIQUEFACIENS PEPTIDE LIGASE SUBTILISIN LIGASE
Ref.: DESIGN OF A SUBSTRATE-TAILORED PEPTILIGASE VARIANT EFFICIENT SYNTHESIS OF THYMOSIN-ALPHA1. ORG. BIOMOL. CHEM. V. 16 609 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:302;
A:301;
A:304;
A:303;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
VAL GLU GLU ASP HIS VAL ALA HIS ALA P:68;
Valid;
Atoms found LESS than expected: % Diff = 0.014;
submit data
988.026 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1SUA 2.1 Å EC: 3.4.21.62 SUBTILISIN BPN' BACILLUS AMYLOLIQUEFACIENS COMPLEX (HYDROLASE/PEPTIDE) HYDROLASE SERINE PROTEINASE
Ref.: CRYSTAL STRUCTURE OF CALCIUM-INDEPENDENT SUBTILISIN BPN' WITH RESTORED THERMAL STABILITY FOLDED WITHOUT THE PRODOMAIN. PROTEINS V. 31 21 1998
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1SUA - ALA LEU ALA LEU n/a n/a
2 5OX2 - VAL GLU GLU ASP HIS VAL ALA HIS ALA n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1TK2 - VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO n/a n/a
2 1SUA - ALA LEU ALA LEU n/a n/a
3 5OX2 - VAL GLU GLU ASP HIS VAL ALA HIS ALA n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2B6N - ALA PRO THR n/a n/a
2 1OYO - 3ID C8 H7 N O2 c1c[nH]c2c....
3 1TK2 - VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO n/a n/a
4 1SUA - ALA LEU ALA LEU n/a n/a
5 5OX2 - VAL GLU GLU ASP HIS VAL ALA HIS ALA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: VAL GLU GLU ASP HIS VAL ALA HIS ALA; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 VAL GLU GLU ASP HIS VAL ALA HIS ALA 1 1
2 VAL LEU HIS ASP ASP LEU LEU GLU ALA 0.62963 0.92
3 SER HIS VAL ALA VAL GLU ASN ALA LEU 0.590164 0.821429
4 ACE SER HIS VAL ALA VAL GLU ASN ALA LEU 0.577236 0.807018
5 HIS VAL ALA VAL GLU ASN ALA LEU 0.558333 0.92
6 ASP HIS ASP ALA HIS ALA 0.5 0.918367
7 THR ASP HIS GLY ALA GLU 0.483333 0.775862
8 ILE GLU GLU ALA LEU GLN ILE ILE HIS SER 0.481481 0.836364
9 ALA HIS HIS ALA 0.48 0.854167
10 ALA HIS ALA 0.474747 0.8125
11 ALA HIS ALA LYS ALA 0.473684 0.807692
12 VAL VAL SER HIS PHE ASN ASP 0.46875 0.821429
13 ALA SER ASN GLU HIS MET GLU THR MET 0.462121 0.754098
14 ALA VAL TYR ASP GLY ARG GLU HIS THR VAL 0.443709 0.738462
15 GLU LYS VAL HIS VAL GLN 0.440945 0.884615
16 GLU LEU ASP HIS TRP ALA SER 0.439716 0.824561
17 ARG HIS ARG MLY VAL LEU ARG ASP ASN 0.430556 0.701493
18 VAL ASN ASP ILE PHE GLU ALA ILE 0.428571 0.735849
19 GLY VAL TYR ASP GLY ARG GLU HIS THR VAL 0.422078 0.738462
20 ASP ALA GLU PHE ARG HIS ASP SER 0.421429 0.807018
21 MET ASP TRP ASN MET HIS ALA ALA 0.42069 0.810345
22 PHE ASN GLU LEU SER HIS LEU 0.418033 0.836364
23 FME ASP VAL GLU ALA TRP LEU 0.417808 0.785714
24 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.415493 0.854545
25 ARG ARG GLU VAL HIS THR TYR TYR 0.412162 0.738462
26 ARG HIS ARG MLY VAL LEU ARG ASP TYR 0.411765 0.676056
27 ILE LEU MET GLU HIS ILE HIS LYS LEU 0.411348 0.810345
28 ALA GLU ASP ASP VAL GLU 0.411215 0.755102
29 HIS SER LYS LYS LYS CYS ASP GLU LEU 0.408759 0.79661
30 SER HIS PHE ASN GLU TYR GLU 0.408451 0.75
31 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.407143 0.741379
32 TYR HIS SEP VAL VAL ARG TYR ALA 0.406667 0.638889
33 SER HIS LYS ILE ASP ASN LEU ASP 0.405594 0.79661
34 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.404255 0.672414
35 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.4 0.695652
Similar Ligands (3D)
Ligand no: 1; Ligand: VAL GLU GLU ASP HIS VAL ALA HIS ALA; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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