Receptor
PDB id Resolution Class Description Source Keywords
2whp 2.2 Å EC: 3.1.1.7 CRYSTAL STRUCTURE OF ACETYLCHOLINESTERASE, PHOSPHONYLATED BY IN COMPLEX WITH HI-6 MUS MUSCULUS SERINE ESTERASE ALTERNATIVE SPLICING NEUROTRANSMITTER DEGRHI-6 SARIN SYNAPSE MEMBRANE SECRETED HYDROLASE CELL MDISULFIDE BOND CHOLINESTERASE GPI-ANCHOR LIPOPROTEIN GLYCOPROTEIN CELL JUNCTION
Ref.: STRUCTURE OF HI-6SARIN-ACETYLCHOLINESTERASE DETERMI X-RAY CRYSTALLOGRAPHY AND MOLECULAR DYNAMICS SIMULA 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 IN COMPLEX WITH HI-6 MUS MUSCULUS SERINE ESTERASE ALTERNATIVE SPLICING NEUROTRANSMITTER DEGRHI-6 SARIN SYNAPSE MEMBRANE SECRETED HYDROLASE CELL MDISULFIDE BOND CHOLINESTERASE GPI-ANCHOR LIPOPROTEIN GLYCOPROTEIN CELL JUNCTION
Ref.: STRUCTURE OF HI-6SARIN-ACETYLCHOLINESTERASE DETERMI X-RAY CRYSTALLOGRAPHY AND MOLECULAR DYNAMICS SIMULA 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 5 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 3 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 1 families.
1 2WHP Kd ~ 100 uM HI6 C14 H16 N4 O3 c1cc[n+](c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: HI6; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 HI6 1 1
2 HLO 0.61194 0.963636
Similar Ligands (3D)
Ligand no: 1; Ligand: HI6; Similar ligands found: 22
No: Ligand Similarity coefficient
1 A0R 0.9074
2 LND 0.9024
3 F6B 0.8938
4 J90 0.8923
5 MBE 0.8867
6 AX6 0.8829
7 6EO 0.8825
8 BOS 0.8782
9 0KC 0.8761
10 CWP 0.8731
11 BXB 0.8721
12 SBW 0.8717
13 HN4 0.8680
14 FSB 0.8676
15 C3G 0.8672
16 RM8 0.8653
17 J5Z 0.8629
18 8WW 0.8620
19 OY0 0.8605
20 JFZ 0.8597
21 393 0.8562
22 5RU 0.8543
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WHP; Ligand: HI6; 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: 2whp.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2WHP; Ligand: HI6; Similar sites found with APoc: 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 Sequence Similarity
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