Receptor
PDB id Resolution Class Description Source Keywords
5TDD 1.55 Å EC: 6.3.2.- HUMAN UBR-BOX FROM UBR2 IN COMPLEX WITH HIFS PEPTIDE HOMO SAPIENS UBR-BOX N-END RULE ZINC FINGER N-DEGRON LIGASE
Ref.: BOUND WATERS MEDIATE BINDING OF DIVERSE SUBSTRATES UBIQUITIN LIGASE. STRUCTURE V. 25 719 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:202;
A:203;
A:201;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
HIS ILE PHE SER B:1;
Valid;
Atoms found LESS than expected: % Diff = 0.056;
Kd = 34 uM
471.582 n/a O=C(N...
EDO A:204;
A:205;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TDB 1.1 Å EC: 6.3.2.- CRYSTAL STRUCTURE OF THE HUMAN UBR-BOX DOMAIN FROM UBR2 IN C WITH ASYMMETRICALLY DOUBLE METHYLATED ARGININE PEPTIDE HOMO SAPIENS UBR-BOX N-END RULE ASYMMETRICALLY DOUBLE METHYLATED ARGINILIGASE
Ref.: BOUND WATERS MEDIATE BINDING OF DIVERSE SUBSTRATES UBIQUITIN LIGASE. STRUCTURE V. 25 719 2017
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 41 families.
1 5TDB Kd = 1.45 uM DA2 ILE PHE SER n/a n/a
2 3NY3 Ka = 51900 M^-1 ARG ILE PHE SER n/a n/a
3 5TDA - ARG LEU TRP SER n/a n/a
4 5TDD Kd = 34 uM HIS ILE PHE SER n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 5TDC Kd = 12.88 uM NMM ILE PHE SER n/a n/a
2 5TDB Kd = 1.45 uM DA2 ILE PHE SER n/a n/a
3 3NY3 Ka = 51900 M^-1 ARG ILE PHE SER n/a n/a
4 5TDA - ARG LEU TRP SER n/a n/a
5 5TDD Kd = 34 uM HIS ILE PHE SER n/a n/a
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 5TDC Kd = 12.88 uM NMM ILE PHE SER n/a n/a
2 3NIL - ARG ASP ALA ALA n/a n/a
3 3NIJ - HIS ILE ALA ALA n/a n/a
4 3NIH - ARG ILE ALA ALA ALA n/a n/a
5 3NII - LYS ILE ALA ALA n/a n/a
6 3NIM Kd = 17.7 uM ARG ARG ALA ALA n/a n/a
7 3NIK Kd = 358.8 uM ARG GLU ALA ALA n/a n/a
8 3NIN - ARG LEU GLY GLU SER n/a n/a
9 5TDB Kd = 1.45 uM DA2 ILE PHE SER n/a n/a
10 3NY3 Ka = 51900 M^-1 ARG ILE PHE SER n/a n/a
11 5TDA - ARG LEU TRP SER n/a n/a
12 5TDD Kd = 34 uM HIS ILE PHE SER n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HIS ILE PHE SER; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 HIS ILE PHE SER 1 1
2 HIS ILE ALA ALA 0.717949 0.954545
3 SER ILE ILE GLN PHE GLU HIS LEU 0.508333 0.77193
4 ALA HIS ALA 0.5 0.886364
5 ARG ILE PHE SER 0.495238 0.603448
6 ALA HIS HIS ALA 0.488636 0.931818
7 ACE PHE HIS THR ABA NH2 0.47619 0.843137
8 ALA ILE HIS 0.467391 0.913043
9 ACE PHE HIS THR ALA NH2 0.45283 0.823529
10 GLU ASP GLU ASP PHE GLU ILE LEU SER LEU 0.448 0.603448
11 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.44697 0.781818
12 VAL TYR ILE HIS PRO PHE 0.446281 0.709677
13 HIS LEU TYR PHE SER SEP ASN 0.44186 0.632353
14 ACE PHE HIS ALA ALA NH2 0.436893 0.933333
15 ACE GLU HIS PHE ILE VAL PRO ASP LEU TYR 0.434783 0.721311
16 TYR PRO ASN VAL ASN ILE HIS ASN PHE 0.432624 0.647059
17 ASP ARG VAL TYR ILE HIS PRO PHE 0.431818 0.698413
18 VAL VAL SER HIS PHE ASN ASP 0.425 0.75
19 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.416667 0.758621
20 PRO HIS PRO PHE HIS STA VAL ILE HIS LYS 0.413534 0.745763
21 NMM ILE PHE SER 0.413462 0.625
22 ALA HIS ALA LYS ALA 0.411215 0.8
23 ASP ALA GLU PHE ARG HIS ASP SER 0.410853 0.706897
24 TYR TYR SER ILE ALA PRO HIS SER ILE 0.410072 0.637681
25 HIS PRO PHE 0.40367 0.672414
26 ALA PHE THR 0.402174 0.645833
27 ASP PHE SER ILE 0.401961 0.6
28 ACE PHE HIS PRO ALA NH2 0.401709 0.736842
29 TYR TYR SER ILE ILE PRO HIS SER ILE 0.40146 0.637681
30 BOC HIS PRO PHE HIS LOV ILE HIS 0.401361 0.632353
31 HIS SER ILE THR TYR LEU LEU PRO VAL 0.4 0.637681
32 GLY ALA ASP ILE PHE TYR LEU ASP GLY ALA 0.4 0.625
Similar Ligands (3D)
Ligand no: 1; Ligand: HIS ILE PHE SER; 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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