Receptor
PDB id Resolution Class Description Source Keywords
3VZB 2 Å EC: 2.7.1.91 CRYSTAL STRUCTURE OF SPHINGOSINE KINASE 1 HOMO SAPIENS LIPID KINASE TRANSFERASE-INHIBITOR COMPLEX
Ref.: MOLECULAR BASIS OF SPHINGOSINE KINASE 1 SUBSTRATE RECOGNITION AND CATALYSIS. STRUCTURE 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 B:402;
A:402;
C:401;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
SQS B:401;
A:401;
Valid;
Valid;
none;
none;
submit data
299.492 C18 H37 N O2 CCCCC...
EDO A:405;
B:405;
B:406;
A:403;
B:407;
C:403;
A:407;
B:403;
A:404;
A:406;
A:408;
C:405;
C:402;
C:404;
B:404;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
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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: SQS; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 SQS 1 1
2 SPH 1 1
3 S1P 0.584906 0.666667
4 2ED 0.528302 0.804878
5 18C 0.491228 0.785714
6 16C 0.491228 0.785714
7 SPL 0.491228 0.785714
8 6CM 0.482759 0.785714
Similar Ligands (3D)
Ligand no: 1; Ligand: SQS; 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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