Receptor
PDB id Resolution Class Description Source Keywords
2AFU 2.22 Å EC: 2.3.2.5 CRYSTAL STRUCTURE OF HUMAN GLUTAMINYL CYCLASE IN COMPLEX WIT GLUTAMINE T-BUTYL ESTER HOMO SAPIENS ALPHA-BETA PROTEIN METALLOPROTEIN TRANSFERASE
Ref.: CRYSTAL STRUCTURES OF HUMAN GLUTAMINYL CYCLASE, AN RESPONSIBLE FOR PROTEIN N-TERMINAL PYROGLUTAMATE FO PROC.NATL.ACAD.SCI.USA V. 102 13117 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGT A:381;
B:382;
 Valid;
Valid;
 none;
none;
 submit data
202.251 C9 H18 N2 O3 CC(C)...
ZN A:391;
B:392;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
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: BGT; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BGT 1 1
2 DGN 0.405405 0.685714
3 GLN 0.405405 0.685714
Similar Ligands (3D)
Ligand no: 1; Ligand: BGT; Similar ligands found: 100
No: Ligand Similarity coefficient
1 HPO 0.9115
2 RGP 0.9087
3 AZM 0.9076
4 GGG 0.9066
5 DMA 0.9063
6 IPE 0.9058
7 FWB 0.9029
8 DER 0.9026
9 58X 0.9005
10 TX4 0.8999
11 MZM 0.8988
12 RES 0.8972
13 GGB 0.8963
14 HSA 0.8957
15 DX5 0.8955
16 CIT 0.8950
17 DXP 0.8946
18 3PO 0.8928
19 C26 0.8924
20 2J3 0.8921
21 LXP 0.8914
22 E8U 0.8914
23 XI7 0.8912
24 3XH 0.8905
25 IS3 0.8904
26 5RP 0.8892
27 5SP 0.8886
28 8VN 0.8881
29 GLR 0.8876
30 E4P 0.8874
31 1AE 0.8873
32 G01 0.8869
33 M1T 0.8840
34 DXG 0.8839
35 U7E 0.8833
36 9J6 0.8825
37 0QA 0.8824
38 DI9 0.8821
39 I58 0.8812
40 64Z 0.8808
41 ALA GLU 0.8801
42 HCA 0.8779
43 PPK 0.8777
44 4TP 0.8772
45 FLC 0.8768
46 0CG 0.8767
47 EGV 0.8759
48 VM1 0.8754
49 JKZ 0.8741
50 G6Q 0.8740
51 0CN 0.8740
52 D1G 0.8739
53 5TO 0.8738
54 LX1 0.8736
55 6FG 0.8725
56 DHJ 0.8722
57 R10 0.8717
58 10E 0.8716
59 ALA GLN 0.8713
60 IPR 0.8710
61 PML 0.8699
62 R8Y 0.8697
63 LGT 0.8695
64 PA5 0.8689
65 1N5 0.8687
66 DEZ 0.8682
67 K2P 0.8682
68 M6R 0.8682
69 5DL 0.8676
70 6C5 0.8672
71 ALA ZGL 0.8672
72 JF5 0.8672
73 GVA 0.8671
74 0CM 0.8663
75 HRG 0.8654
76 H6P 0.8647
77 GG8 0.8644
78 DED 0.8638
79 NFZ 0.8635
80 P93 0.8633
81 PTB 0.8632
82 F6R 0.8630
83 KAP 0.8629
84 N8C 0.8624
85 AGP 0.8622
86 S6P 0.8621
87 6C9 0.8620
88 GAE 0.8615
89 GV9 0.8609
90 4DI 0.8607
91 ASF 0.8605
92 G88 0.8604
93 LLH 0.8597
94 NBB 0.8588
95 R5P 0.8586
96 ENG 0.8565
97 HS7 0.8564
98 F6P 0.8563
99 PAN 0.8542
100 TEG 0.8511
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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