Receptor
PDB id Resolution Class Description Source Keywords
6YI1 1.92 Å EC: 2.3.2.5 CRYSTAL STRUCTURE OF HUMAN GLUTAMINYL CYCLASE IN COMPLEX WIT GLU(GAMMA-HYDRAZIDE)-PHE-ALA HOMO SAPIENS ALPHA-BETA PROTEIN METALLOPROTEIN TRANSFERASE INTERMEDIAT
Ref.: HYDRAZIDES ARE POTENT TRANSITION-STATE ANALOGUES FO GLUTAMINYL CYCLASE IMPLICATED IN THE PATHOGENESIS O ALZHEIMER'S DISEASE. BIOCHEMISTRY V. 59 2585 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PEG B:416;
A:417;
A:418;
A:416;
B:417;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
106.12 C4 H10 O3 C(COC...
SO4 B:401;
B:409;
A:407;
B:421;
A:408;
A:401;
B:418;
B:408;
A:409;
B:410;
B:407;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
ZN A:406;
A:404;
A:402;
B:403;
A:403;
B:402;
A:405;
B:404;
B:405;
B:406;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
PG4 A:414;
A:413;
A:415;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
194.226 C8 H18 O5 C(COC...
MES B:419;
B:420;
 Invalid;
Invalid;
 none;
none;
 submit data
195.237 C6 H13 N O4 S C1COC...
DIO A:412;
 Invalid;
 none;
 submit data
88.105 C4 H8 O2 C1COC...
GOL B:413;
B:412;
A:410;
A:411;
B:411;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
PGE B:414;
B:415;
 Invalid;
Invalid;
 none;
none;
 submit data
150.173 C6 H14 O4 C(COC...
ORT PHE 66N A:422;
A:419;
B:422;
 Valid;
Valid;
Valid;
 none;
none;
Atoms found MORE than expected: % Diff = 1.269;
 submit data
379.441 n/a O=C(N...
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: ORT PHE 66N; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 ORT PHE 66N 1 1
2 TI1 0.493506 0.6
3 OIR 0.466667 0.622222
4 SER PHE ALA ASN GLY 0.465909 0.64
5 LYS PHE LYS 0.4625 0.681818
6 PHE ALA GLN 0.443038 0.8
7 ASP PHE GLU GLU ILE 0.438202 0.733333
8 ALA PHE THR 0.428571 0.697674
9 ASP PHE SER ILE 0.425287 0.607843
10 GLU ASN LEU TYR PHE GLN 0.421569 0.611111
11 THR ASN GLU PHE ALA PHE 0.417582 0.733333
12 ACE VAL PHE PHE ALA GLU ASP NH2 0.40625 0.733333
13 ACE PHE ALA THR ALA NH2 0.4 0.652174
Similar Ligands (3D)
Ligand no: 1; Ligand: ORT PHE 66N; 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 : 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
APoc FAQ
Feedback