Receptor
PDB id Resolution Class Description Source Keywords
3JRX 2.5 Å EC: 6.4.1.2 CRYSTAL STRUCTURE OF THE BC DOMAIN OF ACC2 IN COMPLEX WITH SORAPHEN A HOMO SAPIENS BC DOMAIN SORAPHEN A ALTERNATIVE SPLICING ATP-BINDING BIOTIN FATTY ACID BIOSYNTHESIS LIGASE LIPID SYNTHESIS MANGANESE MEMBRANE METAL-BINDING MULTIFUNCTIONAL ENZYMENUCLEOTIDE-BINDING PHOSPHOPROTEIN POLYMORPHISM
Ref.: MOLECULAR MECHANISM FOR THE REGULATION OF HUMAN ACC2 THROUGH PHOSPHORYLATION BY AMPK. BIOCHEM.BIOPHYS.RES.COMMUN. V. 391 187 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
S1A A:1000;
Valid;
none;
Kd ~ 1 nM
520.655 C29 H44 O8 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3JRX 2.5 Å EC: 6.4.1.2 CRYSTAL STRUCTURE OF THE BC DOMAIN OF ACC2 IN COMPLEX WITH SORAPHEN A HOMO SAPIENS BC DOMAIN SORAPHEN A ALTERNATIVE SPLICING ATP-BINDING BIOTIN FATTY ACID BIOSYNTHESIS LIGASE LIPID SYNTHESIS MANGANESE MEMBRANE METAL-BINDING MULTIFUNCTIONAL ENZYMENUCLEOTIDE-BINDING PHOSPHOPROTEIN POLYMORPHISM
Ref.: MOLECULAR MECHANISM FOR THE REGULATION OF HUMAN ACC2 THROUGH PHOSPHORYLATION BY AMPK. BIOCHEM.BIOPHYS.RES.COMMUN. V. 391 187 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3JRX Kd ~ 1 nM S1A C29 H44 O8 C[C@H]1C=C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3JRX Kd ~ 1 nM S1A C29 H44 O8 C[C@H]1C=C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3JRX Kd ~ 1 nM S1A C29 H44 O8 C[C@H]1C=C....
2 1W96 Kd ~ 3.9 nM S1A C29 H44 O8 C[C@H]1C=C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: S1A; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 S1A 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3JRX; Ligand: S1A; Similar sites found: 27
This union binding pocket(no: 1) in the query (biounit: 3jrx.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RV5 DXC 0.007999 0.40093 None
2 3COW 52H 0.03478 0.40027 1.66113
3 5IVE 6E8 0.01729 0.40101 2.12121
4 1J78 VDY 0.01347 0.40794 2.40175
5 2A1L PCW 0.02455 0.406 2.96296
6 1NF8 BOG 0.009262 0.43197 3.38164
7 1TV5 N8E 0.008524 0.43589 3.40716
8 3R9V DXC 0.02079 0.40624 3.4965
9 4A7W GTP 0.03268 0.4035 3.75
10 2I0G I0G 0.02808 0.40794 3.91823
11 2FV5 541 0.0065 0.41938 4.21456
12 1SR7 MOF 0.01718 0.40234 4.6332
13 3V66 D3A 0.007148 0.429 4.70588
14 1H0A I3P 0.004607 0.44093 5.06329
15 2BHZ MAL 0.01542 0.4057 5.28109
16 5L7G 6QE 0.00722 0.40835 5.57377
17 3WYJ H78 0.01835 0.42531 5.92885
18 1JGS SAL 0.0001856 0.48686 6.52174
19 2A3I C0R 0.006214 0.40955 6.71937
20 2EVL GAL SPH EIC 0.04265 0.40036 7.17703
21 2XMY CDK 0.04827 0.40339 8.38926
22 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 0.01556 0.40883 9.18367
23 1ZT1 PHE GLU ALA ASN GLY ASN LEU ILE 0.01529 0.40349 12
24 5AAV GW5 0.04452 0.40079 12.6984
25 2VWA PTY 0.01405 0.41079 17.8218
26 5LWY OLA 0.002838 0.42084 19.3277
27 3L9R L9R 0.02095 0.40373 21.4286
Feedback