Receptor
PDB id Resolution Class Description Source Keywords
6GBX 1.72 Å EC: 2.3.2.5 CRYSTAL STRUCTURE OF HUMAN GLUTAMINYL CYCLASE VARIANT Y115E- COMPLEX WITH SEN177 HOMO SAPIENS INHIBITOR CYCLOTRANSFERASE ZINC ENZYME ALZHEIMER TRANSFE
Ref.: THE STRUCTURE OF THE HUMAN GLUTAMINYL CYCLASE-SEN17 INDICATES ROUTES FOR DEVELOPING NEW POTENT INHIBITO POSSIBLE AGENTS FOR THE TREATMENT OF NEUROLOGICAL D J. BIOL. INORG. CHEM. V. 23 1219 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:406;
C:409;
A:404;
B:406;
C:405;
C:407;
A:408;
C:406;
B:411;
B:408;
B:409;
A:405;
C:404;
B:410;
B:412;
B:404;
C:408;
B:407;
A:407;
B:405;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
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;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
SO4 A:402;
C:402;
B:402;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN B:401;
A:401;
C:401;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
S77 C:403;
B:403;
A:403;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 0.02 uM
338.382 C18 H19 F N6 Cn1cn...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6GBX 1.72 Å EC: 2.3.2.5 CRYSTAL STRUCTURE OF HUMAN GLUTAMINYL CYCLASE VARIANT Y115E- COMPLEX WITH SEN177 HOMO SAPIENS INHIBITOR CYCLOTRANSFERASE ZINC ENZYME ALZHEIMER TRANSFE
Ref.: THE STRUCTURE OF THE HUMAN GLUTAMINYL CYCLASE-SEN17 INDICATES ROUTES FOR DEVELOPING NEW POTENT INHIBITO POSSIBLE AGENTS FOR THE TREATMENT OF NEUROLOGICAL D J. BIOL. INORG. CHEM. V. 23 1219 2018
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 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
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: S77; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 S77 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: S77; Similar ligands found: 10
No: Ligand Similarity coefficient
1 8PR 0.9040
2 21A 0.8935
3 29X 0.8895
4 20F 0.8871
5 GDK 0.8754
6 ZZ4 0.8678
7 5XG 0.8634
8 EVU 0.8633
9 949 0.8622
10 2HW 0.8512
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6GBX; Ligand: S77; 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: 6gbx.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6GBX; Ligand: S77; 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: 6gbx.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6GBX; Ligand: S77; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6gbx.bio3) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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