Receptor
PDB id Resolution Class Description Source Keywords
3GKI 1.8 Å NON-ENZYME: OTHER NPC1(NTD):CHOLESTEROL HOMO SAPIENS CHOLESTEROL CHOLESTEROL TRANSFER DISEASE MUTATION ENDOSOMGLYCOPROTEIN LYSOSOME MEMBRANE TRANSMEMBRANE TRANSPORT
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
CLR A:253;
Valid;
none;
submit data
386.654 C27 H46 O CC(C)...
NAG A:3;
Invalid;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG A: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 1443 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 1205 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 1039 families.
1 3GKJ - HC3 C27 H46 O2 C[C@H](CCC....
2 3GKI - CLR C27 H46 O CC(C)CCC[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CLR; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 CLR 1 1
2 HC3 0.807692 0.921053
3 HC9 0.666667 0.894737
4 Y01 0.638298 0.853659
5 HC2 0.58427 0.921053
6 HCD 0.58427 0.921053
7 5JK 0.573034 0.921053
8 HCR 0.573034 0.921053
9 2OB 0.560748 0.8
10 2DC 0.543478 0.829268
11 CLL 0.535714 0.8
12 PLO 0.529412 0.864865
13 K2B 0.494624 0.861111
14 XCA 0.46 0.829268
15 AND 0.44186 0.864865
16 0T9 0.432692 0.825
17 L39 0.428571 0.785714
18 DL4 0.407767 0.804878
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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