Receptor
PDB id Resolution Class Description Source Keywords
3GKJ 1.6 Å NON-ENZYME: OTHER NPC1D(NTD):25HYDROXYCHOLESTEROL HOMO SAPIENS OXYSTEROL CHOLESTEROL CHOLESTEROL TRANSFER DISEASE MUTATIENDOSOME GLYCOPROTEIN LYSOSOME MEMBRANE TRANSMEMBRANE PROTEIN
Ref.: STRUCTURE OF N-TERMINAL DOMAIN OF NPC1 REVEALS DIST SUBDOMAINS FOR BINDING AND TRANSFER OF CHOLESTEROL. CELL(CAMBRIDGE,MASS.) V. 137 1213 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HC3 A:253;
 Valid;
 none;
 submit data
402.653 C27 H46 O2 C[C@H...
NAG A:3;
 Invalid;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG B:1;
 Invalid;
 none;
 submit data
408.404 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3GKJ 1.6 Å NON-ENZYME: OTHER NPC1D(NTD):25HYDROXYCHOLESTEROL HOMO SAPIENS OXYSTEROL CHOLESTEROL CHOLESTEROL TRANSFER DISEASE MUTATIENDOSOME GLYCOPROTEIN LYSOSOME MEMBRANE TRANSMEMBRANE PROTEIN
Ref.: STRUCTURE OF N-TERMINAL DOMAIN OF NPC1 REVEALS DIST SUBDOMAINS FOR BINDING AND TRANSFER OF CHOLESTEROL. CELL(CAMBRIDGE,MASS.) V. 137 1213 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3GKJ - HC3 C27 H46 O2 C[C@H](CCC....
2 3GKI - CLR C27 H46 O CC(C)CCC[C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3GKJ - HC3 C27 H46 O2 C[C@H](CCC....
2 3GKI - CLR C27 H46 O CC(C)CCC[C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3GKJ - HC3 C27 H46 O2 C[C@H](CCC....
2 3GKI - CLR C27 H46 O CC(C)CCC[C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HC3; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 HC3 1 1
2 CLR 0.807692 0.921053
3 HC9 0.62069 0.973684
4 HC2 0.595506 1
5 HCD 0.595506 1
6 C3S 0.580645 0.614035
7 2DC 0.537634 0.902439
8 PLO 0.523256 0.846154
9 Y01 0.519608 0.837209
10 2OB 0.473684 0.785714
11 CLL 0.453782 0.785714
12 HCR 0.453608 1
13 5JK 0.453608 1
14 AND 0.436782 0.846154
15 0T9 0.428571 0.809524
16 XCA 0.427184 0.902439
17 L39 0.424528 0.772727
Similar Ligands (3D)
Ligand no: 1; Ligand: HC3; Similar ligands found: 9
No: Ligand Similarity coefficient
1 K2B 0.9640
2 D7S 0.9457
3 ERG 0.9450
4 DL4 0.9433
5 TH2 0.9376
6 DL7 0.9343
7 LAN 0.8991
8 HE7 0.8965
9 20E 0.8636
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3GKJ; Ligand: HC3; 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: 3gkj.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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