Receptor
PDB id Resolution Class Description Source Keywords
2whp 2.2 Å EC: 3.1.1.7 CRYSTAL STRUCTURE OF ACETYLCHOLINESTERASE, PHOSPHONYLATED BY SARIN AND IN COMPLEX WITH HI-6 MUS MUSCULUS SERINE ESTERASE ALTERNATIVE SPLICING NEUROTRANSMITTER DEGRADATION HI-6 SARIN SYNAPSE MEMBRANE SECRETED HYDROLASE CELL MEMBRANE DISULFIDE BOND CHOLINESTERASE GPI-ANCHOR LIPOPROTEIN GLYCOPROTEIN CELL JUNCTION
Ref.: STRUCTURE OF HI-6*SARIN-ACETYLCHOLINESTERASE DETERMINED BY X-RAY CRYSTALLOGRAPHY AND MOLECULAR DYNAMICS SIMULATION: REACTIVATOR MECHANISM AND DESIGN. PLOS ONE V. 4 E5957 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO3 A:1544;
Invalid;
none;
submit data
60.009 C O3 C(=O)...
HI6 A:1543;
B:1543;
Valid;
Valid;
none;
none;
Kd ~ 100 uM
288.302 C14 H16 N4 O3 c1cc[...
NAG A:601;
A:701;
B:601;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
P6G B:1545;
Invalid;
none;
submit data
282.331 C12 H26 O7 C(COC...
PEG B:1544;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WHP 2.2 Å EC: 3.1.1.7 CRYSTAL STRUCTURE OF ACETYLCHOLINESTERASE, PHOSPHONYLATED BY SARIN AND IN COMPLEX WITH HI-6 MUS MUSCULUS SERINE ESTERASE ALTERNATIVE SPLICING NEUROTRANSMITTER DEGRADATION HI-6 SARIN SYNAPSE MEMBRANE SECRETED HYDROLASE CELL MEMBRANE DISULFIDE BOND CHOLINESTERASE GPI-ANCHOR LIPOPROTEIN GLYCOPROTEIN CELL JUNCTION
Ref.: STRUCTURE OF HI-6*SARIN-ACETYLCHOLINESTERASE DETERMINED BY X-RAY CRYSTALLOGRAPHY AND MOLECULAR DYNAMICS SIMULATION: REACTIVATOR MECHANISM AND DESIGN. PLOS ONE V. 4 E5957 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2WHP Kd ~ 100 uM HI6 C14 H16 N4 O3 c1cc[n+](c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2WHP Kd ~ 100 uM HI6 C14 H16 N4 O3 c1cc[n+](c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2WHP Kd ~ 100 uM HI6 C14 H16 N4 O3 c1cc[n+](c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HI6; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 HI6 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WHP; Ligand: HI6; Similar sites found: 3
This union binding pocket(no: 1) in the query (biounit: 2whp.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1TDF FAD 0.02673 0.42415 2.53165
2 5CHR 4NC 0.01075 0.40579 7.29927
3 5H04 NAI 0.02088 0.4027 7.39857
Pocket No.: 2; Query (leader) PDB : 2WHP; Ligand: HI6; 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: 2whp.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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