Receptor
PDB id Resolution Class Description Source Keywords
5KWY 2.41 Å NON-ENZYME: OTHER STRUCTURE OF HUMAN NPC1 MIDDLE LUMENAL DOMAIN BOUND TO NPC2 HOMO SAPIENS HUMAN PROTEIN COMPLEX NPC1 NPC2 TRANSPORT PROTEIN
Ref.: CLUES TO THE MECHANISM OF CHOLESTEROL TRANSFER FROM STRUCTURE OF NPC1 MIDDLE LUMENAL DOMAIN BOUND TO NP PROC.NATL.ACAD.SCI.USA V. 113 10079 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C3S D:203;
C:203;
 Valid;
Valid;
 none;
none;
 submit data
466.717 C27 H46 O4 S CC(C)...
NAG D:202;
C:201;
D:201;
C:202;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KWY 2.41 Å NON-ENZYME: OTHER STRUCTURE OF HUMAN NPC1 MIDDLE LUMENAL DOMAIN BOUND TO NPC2 HOMO SAPIENS HUMAN PROTEIN COMPLEX NPC1 NPC2 TRANSPORT PROTEIN
Ref.: CLUES TO THE MECHANISM OF CHOLESTEROL TRANSFER FROM STRUCTURE OF NPC1 MIDDLE LUMENAL DOMAIN BOUND TO NP PROC.NATL.ACAD.SCI.USA V. 113 10079 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5KWY - C3S C27 H46 O4 S CC(C)CCC[C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5KWY - C3S C27 H46 O4 S CC(C)CCC[C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5KWY - C3S C27 H46 O4 S CC(C)CCC[C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: C3S; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 C3S 1 1
2 Y01 0.702128 0.637931
3 HC3 0.580645 0.614035
4 99N 0.540323 0.638554
5 HCR 0.431373 0.614035
6 5JK 0.431373 0.614035
7 HCD 0.427184 0.614035
8 HC2 0.427184 0.614035
Similar Ligands (3D)
Ligand no: 1; Ligand: C3S; Similar ligands found: 5
No: Ligand Similarity coefficient
1 CLR 0.8964
2 K2B 0.8883
3 ERG 0.8750
4 HC9 0.8655
5 DL4 0.8591
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KWY; Ligand: C3S; 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: 5kwy.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5KWY; Ligand: C3S; 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: 5kwy.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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