Receptor
PDB id Resolution Class Description Source Keywords
4v24 1.8 Å EC: 2.7.1.91 SPHINGOSINE KINASE 1 IN COMPLEX WITH PF-543 HOMO SAPIENS TRANSFERASE SPHK1 SPHINGOSINE KINASE
Ref.: CRYSTAL STRUCTURE OF SPHINGOSINE KINASE 1 WITH PF-5 ACS MED.CHEM.LETT. V. 5 1329 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GYR A:1450;
B:1450;
 Valid;
Valid;
 none;
none;
 Ki = 4.3 nM
465.604 C27 H31 N O4 S Cc1cc...
ACT A:1451;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4V24 1.8 Å EC: 2.7.1.91 SPHINGOSINE KINASE 1 IN COMPLEX WITH PF-543 HOMO SAPIENS TRANSFERASE SPHK1 SPHINGOSINE KINASE
Ref.: CRYSTAL STRUCTURE OF SPHINGOSINE KINASE 1 WITH PF-5 ACS MED.CHEM.LETT. V. 5 1329 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3VZC - UUL C15 H11 Cl N2 O S c1cc(ccc1c....
2 3VZD - UUL C15 H11 Cl N2 O S c1cc(ccc1c....
3 3VZB - SQS C18 H37 N O2 CCCCCCCCCC....
4 4V24 Ki = 4.3 nM GYR C27 H31 N O4 S Cc1cc(cc(c....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3VZC - UUL C15 H11 Cl N2 O S c1cc(ccc1c....
2 3VZD - UUL C15 H11 Cl N2 O S c1cc(ccc1c....
3 3VZB - SQS C18 H37 N O2 CCCCCCCCCC....
4 4V24 Ki = 4.3 nM GYR C27 H31 N O4 S Cc1cc(cc(c....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3VZC - UUL C15 H11 Cl N2 O S c1cc(ccc1c....
2 3VZD - UUL C15 H11 Cl N2 O S c1cc(ccc1c....
3 3VZB - SQS C18 H37 N O2 CCCCCCCCCC....
4 4V24 Ki = 4.3 nM GYR C27 H31 N O4 S Cc1cc(cc(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GYR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 GYR 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: GYR; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4V24; Ligand: GYR; 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: 4v24.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4V24; Ligand: GYR; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 4v24.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 6RQP OLC 4.36681
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