Receptor
PDB id Resolution Class Description Source Keywords
6N4N 2.29 Å EC: 3.4.21.- CRYSTAL STRUCTURE OF THE DESIGNED PROTEIN DNCR2/DANOPREVIR/N COMPLEX HEPACIVIRUS C ROSETTA DESIGN PROCISIR NS3A DANOPREVIR DE NOVO PROTEIN-HYDROLASE-INHIBITOR COMPLEX
Ref.: MULTI-INPUT CHEMICAL CONTROL OF PROTEIN DIMERIZATIO PROGRAMMING GRADED CELLULAR RESPONSES. NAT.BIOTECHNOL. V. 37 1209 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:1204;
B:1203;
C:301;
F:301;
A:1203;
A:1204;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
TSV A:1202;
B:1202;
 Valid;
Valid;
 none;
none;
 submit data
729.815 C35 H44 F N5 O9 S CC(C)...
ZN A:1201;
B:1201;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6N4N 2.29 Å EC: 3.4.21.- CRYSTAL STRUCTURE OF THE DESIGNED PROTEIN DNCR2/DANOPREVIR/N COMPLEX HEPACIVIRUS C ROSETTA DESIGN PROCISIR NS3A DANOPREVIR DE NOVO PROTEIN-HYDROLASE-INHIBITOR COMPLEX
Ref.: MULTI-INPUT CHEMICAL CONTROL OF PROTEIN DIMERIZATIO PROGRAMMING GRADED CELLULAR RESPONSES. NAT.BIOTECHNOL. V. 37 1209 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 6N4N - TSV C35 H44 F N5 O9 S CC(C)(C)OC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 6N4N - TSV C35 H44 F N5 O9 S CC(C)(C)OC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 6N4N - TSV C35 H44 F N5 O9 S CC(C)(C)OC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TSV; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 TSV 1 1
2 9H7 0.597403 0.882979
3 5R2 0.583333 0.873684
4 9H4 0.496933 0.873684
5 ON4 0.443787 0.863158
6 OMS 0.432749 0.854167
7 OLV 0.430233 0.863158
8 OMV 0.428571 0.836735
9 GKM 0.427746 0.854167
10 OLJ 0.420455 0.863158
11 1X3 0.416149 0.847826
12 OLY 0.403315 0.835052
Similar Ligands (3D)
Ligand no: 1; Ligand: TSV; Similar ligands found: 3
No: Ligand Similarity coefficient
1 GXO 0.8974
2 SU3 0.8708
3 2R8 0.8623
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6N4N; Ligand: TSV; 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: 6n4n.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6N4N; Ligand: TSV; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6n4n.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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