Receptor
PDB id Resolution Class Description Source Keywords
4RKX 1.59 Å NON-ENZYME: OTHER IDENTIFICATION AND CHARACTERIZATION OF A SMALL MOLECULE INHI S. PYOGENES SPEB. STREPTOCOCCUS PYOGENES PAPAIN FOLD CYSTEINE PROTEASE SECRETED HYDROLASE-HYDROLASINHIBITOR COMPLEX
Ref.: IDENTIFICATION AND CO-COMPLEX STRUCTURE OF A NEW S. SPEB SMALL MOLECULE INHIBITOR. BIOCHEMISTRY V. 54 4365 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3S9 A:502;
Valid;
none;
Ki = 8 uM
190.199 C10 H10 N2 O2 c1ccc...
NO3 A:501;
Invalid;
none;
submit data
62.005 N O3 [N+](...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RKX 1.59 Å NON-ENZYME: OTHER IDENTIFICATION AND CHARACTERIZATION OF A SMALL MOLECULE INHI S. PYOGENES SPEB. STREPTOCOCCUS PYOGENES PAPAIN FOLD CYSTEINE PROTEASE SECRETED HYDROLASE-HYDROLASINHIBITOR COMPLEX
Ref.: IDENTIFICATION AND CO-COMPLEX STRUCTURE OF A NEW S. SPEB SMALL MOLECULE INHIBITOR. BIOCHEMISTRY V. 54 4365 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4RKX Ki = 8 uM 3S9 C10 H10 N2 O2 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4RKX Ki = 8 uM 3S9 C10 H10 N2 O2 c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4RKX Ki = 8 uM 3S9 C10 H10 N2 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3S9; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 3S9 1 1
2 MP2 0.421875 0.636364
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RKX; Ligand: 3S9; Similar sites found: 22
This union binding pocket(no: 1) in the query (biounit: 4rkx.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3G2Y GF4 0.005101 0.43705 2.68199
2 4UUG PXG 0.0257 0.40778 2.68199
3 4J36 FAD 0.04035 0.40904 3.06513
4 5A3T MMK 0.03189 0.40922 3.44828
5 4X6I 3Y1 0.000003616 0.47088 3.72093
6 1AE1 NAP 0.04372 0.40509 3.83142
7 4L3L 5FI 0.03702 0.40455 3.83142
8 1U9Q 186 0.000007252 0.57757 4.18605
9 1SC6 NAD 0.02159 0.42065 4.21456
10 1N07 ADP 0.02553 0.40007 4.29448
11 3OV6 MK0 0.02867 0.41171 4.5977
12 4P6G 2FZ 0.0002272 0.4604 4.86726
13 2QZ3 XYP XYP XYP 0.01196 0.42047 5.40541
14 1NFS DED 0.008244 0.42121 5.46448
15 3E9I XAH 0.03478 0.40601 6.13027
16 4M00 SUC 0.00534 0.41748 7.27969
17 4HWT 1B2 0.01967 0.40588 7.27969
18 3A5Y KAA 0.02137 0.412 8.81226
19 5L2J 70E 0.029 0.43734 10.2041
20 5L2J 6UL 0.02946 0.43576 10.2041
21 2P3V SRT 0.01396 0.4042 16.8582
22 1U4J MAN 0.005766 0.41986 16.9492
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