Receptor
PDB id Resolution Class Description Source Keywords
3SI2 1.8 Å EC: 2.3.2.5 STRUCTURE OF GLYCOSYLATED MURINE GLUTAMINYL CYCLASE IN PRESE INHIBITOR PQ50 (PDBD150) MUS MUSCULUS ALPHA/BETA HYDROLASE ALZHEIMER-prime S DISEASE PYROGLUTAMATE PGPGLU-AMYLOID GLYCOSYLATION GLYCOPROTEIN TRANSFERASE-TRANINHIBITOR COMPLEX
Ref.: STRUCTURES OF GLYCOSYLATED MAMMALIAN GLUTAMINYL CYC REVEAL CONFORMATIONAL VARIABILITY NEAR THE ACTIVE C BIOCHEMISTRY V. 50 6280 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:2;
 Invalid;
 none;
 submit data
59.044 C2 H3 O2 CC(=O...
NAG NAG NAG B:1;
 Part of Protein;
 none;
 submit data
611.598 n/a O=C(N...
PBD A:999;
 Valid;
 none;
 ic50 = 3 nM
320.41 C15 H20 N4 O2 S COc1c...
SO4 A:1;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
ZN A:601;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3SI2 1.8 Å EC: 2.3.2.5 STRUCTURE OF GLYCOSYLATED MURINE GLUTAMINYL CYCLASE IN PRESE INHIBITOR PQ50 (PDBD150) MUS MUSCULUS ALPHA/BETA HYDROLASE ALZHEIMER-prime S DISEASE PYROGLUTAMATE PGPGLU-AMYLOID GLYCOSYLATION GLYCOPROTEIN TRANSFERASE-TRANINHIBITOR COMPLEX
Ref.: STRUCTURES OF GLYCOSYLATED MAMMALIAN GLUTAMINYL CYC REVEAL CONFORMATIONAL VARIABILITY NEAR THE ACTIVE C BIOCHEMISTRY V. 50 6280 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3SI2 ic50 = 3 nM PBD C15 H20 N4 O2 S COc1ccc(cc....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2AFU - BGT C9 H18 N2 O3 CC(C)(C)OC....
2 6YJY - PCA LEU TYR n/a n/a
3 3PBB Ki = 0.095 uM PBD C15 H20 N4 O2 S COc1ccc(cc....
4 2AFW Ki = 17 uM AHN C7 H11 N3 O CC(=O)NCCc....
5 4YWY - PBD C15 H20 N4 O2 S COc1ccc(cc....
6 2AFZ - NVI C5 H7 N2 C=C[n+]1cc....
7 2AFX - 1BN C10 H10 N2 c1ccc(cc1)....
8 6GBX Ki = 0.02 uM S77 C18 H19 F N6 Cn1cnnc1C2....
9 6YI1 - ORT PHE 66N n/a n/a
10 3SI2 ic50 = 3 nM PBD C15 H20 N4 O2 S COc1ccc(cc....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4F9V - PBD C15 H20 N4 O2 S COc1ccc(cc....
2 4F9U Ki = 3139 nM PBD C15 H20 N4 O2 S COc1ccc(cc....
3 3PB7 Ki = 1.817 uM PBD C15 H20 N4 O2 S COc1ccc(cc....
4 3PB8 Ki = 5.748 uM AHN C7 H11 N3 O CC(=O)NCCc....
5 3PB9 Ki = 0.262 uM 1BN C10 H10 N2 c1ccc(cc1)....
6 4FAI - PBD C15 H20 N4 O2 S COc1ccc(cc....
7 4FBE - PBD C15 H20 N4 O2 S COc1ccc(cc....
8 2AFU - BGT C9 H18 N2 O3 CC(C)(C)OC....
9 6YJY - PCA LEU TYR n/a n/a
10 3PBB Ki = 0.095 uM PBD C15 H20 N4 O2 S COc1ccc(cc....
11 2AFW Ki = 17 uM AHN C7 H11 N3 O CC(=O)NCCc....
12 4YWY - PBD C15 H20 N4 O2 S COc1ccc(cc....
13 2AFZ - NVI C5 H7 N2 C=C[n+]1cc....
14 2AFX - 1BN C10 H10 N2 c1ccc(cc1)....
15 6GBX Ki = 0.02 uM S77 C18 H19 F N6 Cn1cnnc1C2....
16 6YI1 - ORT PHE 66N n/a n/a
17 3SI2 ic50 = 3 nM PBD C15 H20 N4 O2 S COc1ccc(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PBD; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PBD 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: PBD; 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 : 3SI2; Ligand: PBD; 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: 3si2.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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