Receptor
PDB id Resolution Class Description Source Keywords
5YY4 1.59 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE SCFV ANTIBODY 4B08 WITH SULFATED EP PEPTIDE MUS MUSCULUS ANTIBODY BIOMOLECULAR RECOGNITION MD SIMULATIONS THERMODYIMMUNE SYSTEM
Ref.: TYROSINE SULFATION RESTRICTS THE CONFORMATIONAL ENS A FLEXIBLE PEPTIDE, STRENGTHENING THE BINDING AFFIN AN ANTIBODY BIOCHEMISTRY V. 57 4177 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:302;
A:301;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
ASP ILE ASN TYS TYS THR SER GLU PRO B:2;
Valid;
Atoms found LESS than expected: % Diff = 0.093;
Kd = 140 nM
1142.14 n/a S(=O)...
CL A:303;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5YY4 1.59 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE SCFV ANTIBODY 4B08 WITH SULFATED EP PEPTIDE MUS MUSCULUS ANTIBODY BIOMOLECULAR RECOGNITION MD SIMULATIONS THERMODYIMMUNE SYSTEM
Ref.: TYROSINE SULFATION RESTRICTS THE CONFORMATIONAL ENS A FLEXIBLE PEPTIDE, STRENGTHENING THE BINDING AFFIN AN ANTIBODY BIOCHEMISTRY V. 57 4177 2018
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5YD4 Kd = 13 uM ASP ILE ASN TYR TYR ALA SER GLU PRO n/a n/a
2 5YY4 Kd = 140 nM ASP ILE ASN TYS TYS THR SER GLU PRO n/a n/a
3 5YD3 Kd = 480 nM ASP ILE ASN TYR TYR THR SER GLU PRO n/a n/a
4 5YD5 Kd = 1.3 uM ASP ILE ALA TYR TYR THR SER GLU PRO n/a n/a
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5YD4 Kd = 13 uM ASP ILE ASN TYR TYR ALA SER GLU PRO n/a n/a
2 5YY4 Kd = 140 nM ASP ILE ASN TYS TYS THR SER GLU PRO n/a n/a
3 5YD3 Kd = 480 nM ASP ILE ASN TYR TYR THR SER GLU PRO n/a n/a
4 5YD5 Kd = 1.3 uM ASP ILE ALA TYR TYR THR SER GLU PRO n/a n/a
5 4H0I - MMA C7 H14 O6 CO[C@@H]1[....
6 5VF2 - GLC GLC n/a n/a
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4GQP Kd = 0.79 nM B40 C10 H15 N C[C@@H](Cc....
2 3GKZ Kd = 10 nM B40 C10 H15 N C[C@@H](Cc....
3 3GM0 Kd = 17 nM B41 C11 H15 N O2 C[C@@H](Cc....
4 5YD4 Kd = 13 uM ASP ILE ASN TYR TYR ALA SER GLU PRO n/a n/a
5 5YY4 Kd = 140 nM ASP ILE ASN TYS TYS THR SER GLU PRO n/a n/a
6 5YD3 Kd = 480 nM ASP ILE ASN TYR TYR THR SER GLU PRO n/a n/a
7 5YD5 Kd = 1.3 uM ASP ILE ALA TYR TYR THR SER GLU PRO n/a n/a
8 6QB9 - TLA C4 H6 O6 [C@@H]([C@....
9 4H0I - MMA C7 H14 O6 CO[C@@H]1[....
10 5VF2 - GLC GLC n/a n/a
11 5J75 Ki = 0.63 nM 6GQ C19 H24 N4 O3 S Cc1ccc(cc1....
12 5A2K - ALA PRO ASP THR ARG PRO A2G n/a n/a
13 6FRJ Kd = 141 uM ALA PRO ASP T9E ARG PRO NH2 A2G n/a n/a
14 5A2L - ALA PRO ASP CYS ARG PRO A2G n/a n/a
15 5A2I - ALA PRO ASP SER ARG PRO A2G n/a n/a
16 6FZR - ALA PRO ASP THR ARG PRO EEQ n/a n/a
17 6FZQ - ALA PRO ASP THR ARG PRO EEN n/a n/a
18 5A2J - ALA PRO ASP THR ARG PRO n/a n/a
19 5FXC - ALA PRO ASP THR ARG PRO n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ASP ILE ASN TYS TYS THR SER GLU PRO; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 ASP ILE ASN TYS TYS THR SER GLU PRO 1 1
2 ASP ILE ALA TYR TYR THR SER GLU PRO 0.728 0.804878
3 ASP ILE ASN TYR TYR THR SER GLU PRO 0.69697 0.817073
4 ASP ILE ASN TYR TYR ALA SER GLU PRO 0.595745 0.817073
5 ASP TYR ILE ASN THR ASN VAL LEU PRO 0.506849 0.759036
6 SER ASP PTR MET ASN MET THR PRO 0.490066 0.825581
7 GLU VAL PTR GLU SER PRO 0.478873 0.797619
8 ASP PHE ALA ASN THR PHE LEU PRO 0.459459 0.746988
9 ILE SER TYR GLY ASN ASP ALA LEU MET PRO 0.454545 0.767442
10 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.453988 0.776471
11 ALA PRO SER PTR VAL ASN VAL GLN ASN 0.451613 0.811765
12 ASP PHE GLU GLU ILE PRO GLU GLU TYS 0.443038 0.915663
13 ILE THR ASP GLN VAL PRO PHE SER VAL 0.4375 0.73494
14 GLY TYR GLN ASP TYR GLU PRO GLU ALA 0.426573 0.682927
15 GLY PHE GLU PRO 0.426357 0.609756
16 LEU PRO SER PHE GLU THR ALA LEU 0.425806 0.722892
17 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.42515 0.681818
18 LEU ASN PHE PRO ILE SER PRO 0.424658 0.738095
19 ASP PHE GLU GLU ILE PRO GLY GLU TYS LEU 0.422619 0.916667
20 GLN ASN GLY PTR GLU ASN PRO THR TYR 0.420382 0.807229
21 SER PHE PHE GLU ASP ASN PHE VAL PRO GLU 0.417219 0.746988
22 ARG VAL SER PRO SER THR SER TYR THR PRO 0.416667 0.710843
23 ACE GLN PM3 GLU GLU ILE PRO 0.414966 0.702381
24 GLU PRO VAL GLU THR THR ASP TYR 0.414474 0.722892
25 N7P THR SEP PRO SER TYR SET 0.411765 0.767442
26 ACE GLU VAL ASN PRO 0.410853 0.619048
27 HIS SER ILE THR TYR LEU LEU PRO VAL 0.410714 0.755814
28 ALA ASN SER ARG PHE PRO THR SER ILE ILE 0.410714 0.724138
29 ACE ILE GLU PRO ASJ 0.410448 0.658537
30 LYS PRO PHE PTR VAL ASN VAL GLU PHE 0.409357 0.8
31 GLU PHE SER PRO 0.409091 0.658537
32 ALA ASN SER ARG TYR PRO THR SER ILE ILE 0.406061 0.758621
33 GLN ASN GLY PTR VAL ASN PRO THR TYR 0.402516 0.833333
34 TYR LEU GLU PRO ALA PRO VAL THR ALA 0.401274 0.717647
35 PRO SER ILE ASP ARG SER THR LYS PRO 0.4 0.693182
Similar Ligands (3D)
Ligand no: 1; Ligand: ASP ILE ASN TYS TYS THR SER GLU PRO; 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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