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...
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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 1256 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 1068 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 922 families.
1 5KWY - C3S C27 H46 O4 S CC(C)CCC[C....
Polypharmacology
Similar Ligands
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 5JK 0.431373 0.614035
6 HCR 0.431373 0.614035
7 HCD 0.427184 0.614035
8 HC2 0.427184 0.614035
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KWY; Ligand: C3S; Similar sites found: 42
This union binding pocket(no: 1) in the query (biounit: 5kwy.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1QY1 PRZ 0.002239 0.4057 2.87356
2 5OO5 UUA 0.004083 0.41361 3.22581
3 4MPO AMP 0.0221 0.41011 3.26797
4 3ZW2 GLA NAG GAL FUC 0.004754 0.41278 3.44828
5 3ZW2 NAG GAL FUC 0.002586 0.40623 3.44828
6 5DG2 GAL GLC 0.002763 0.44387 3.7594
7 5FBN 5WF 0.02414 0.40076 3.7594
8 4YZC STU 0.01129 0.41883 4.45344
9 4QXB OGA 0.004139 0.43109 4.51128
10 2XMY CDK 0.0171 0.42946 4.51128
11 2Q8E OGA 0.01103 0.41789 5.26316
12 2YBP 2HG 0.01208 0.41573 5.26316
13 2OS2 OGA 0.01241 0.41498 5.26316
14 5ML3 DL3 0.0145 0.41463 5.26316
15 1EPB REA 0.007578 0.40168 5.26316
16 3RGA LSB 0.0008522 0.44376 6.01504
17 4FFG LBS 0.006073 0.42096 6.01504
18 3SAO NKN 0.002982 0.40334 6.01504
19 5IH9 6BF 0.009086 0.42227 6.07287
20 1ODM ASV 0.006545 0.41714 6.07287
21 2V8L GLC GLC GLC GLC GLC GLC GLC 0.02877 0.40245 6.60377
22 3F3E LEU 0.02543 0.40377 6.76692
23 3N9O OGA 0.001166 0.46518 6.88259
24 3PUR 2HG 0.01378 0.41088 6.88259
25 3A16 PXO 0.0075 0.41 7.5188
26 5C3R HMU 0.001386 0.42763 8.27068
27 5C3R AKG 0.001386 0.42763 8.27068
28 2PNC CLU 0.006931 0.42452 8.27068
29 4N14 WR7 0.0005176 0.49639 9.31174
30 1NKI PPF 0.02092 0.40077 9.62963
31 1KR3 113 0.01357 0.41702 9.91379
32 2D6M LBT 0.01453 0.40158 10.6918
33 2A4W BLM 0.01179 0.40955 12.0301
34 1Y0G 8PP 0.008886 0.42994 14.1361
35 5X8G S0N 0.01948 0.41739 14.17
36 4XBT 3ZQ 0.0019 0.42187 14.2857
37 4XBT FLC 0.005962 0.40129 14.2857
38 5JKG 6LF 0.02806 0.4007 14.2857
39 2YMZ LAT 0.004976 0.41481 16.1538
40 5EW9 5VC 0.02106 0.43995 18.0451
41 1ZOA 140 0.01998 0.40788 18.797
42 1Y2F WAI 0.01421 0.41224 30.9353
Pocket No.: 2; Query (leader) PDB : 5KWY; Ligand: C3S; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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