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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 A:701;
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 (8)
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 3PBB Ki = 0.095 uM PBD C15 H20 N4 O2 S COc1ccc(cc....
3 2AFW Ki = 17 uM AHN C7 H11 N3 O CC(=O)NCCc....
4 4YWY - PBD C15 H20 N4 O2 S COc1ccc(cc....
5 2AFZ - NVI C5 H7 N2 C=C[n+]1cc....
6 2AFX - 1BN C10 H10 N2 c1ccc(cc1)....
7 6GBX Ki = 20 nM S77 C18 H19 F N6 Cn1cnnc1C2....
8 3SI2 ic50 = 3 nM PBD C15 H20 N4 O2 S COc1ccc(cc....
50% Homology Family (15)
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 3PBB Ki = 0.095 uM PBD C15 H20 N4 O2 S COc1ccc(cc....
10 2AFW Ki = 17 uM AHN C7 H11 N3 O CC(=O)NCCc....
11 4YWY - PBD C15 H20 N4 O2 S COc1ccc(cc....
12 2AFZ - NVI C5 H7 N2 C=C[n+]1cc....
13 2AFX - 1BN C10 H10 N2 c1ccc(cc1)....
14 6GBX Ki = 20 nM S77 C18 H19 F N6 Cn1cnnc1C2....
15 3SI2 ic50 = 3 nM PBD C15 H20 N4 O2 S COc1ccc(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PBD; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PBD 1 1
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: 73
This union binding pocket(no: 1) in the query (biounit: 3si2.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1FDQ HXA None
2 1Y7P RIP None
3 6MJ7 ARG None
4 2ZOF BES 1.52905
5 3G6K POP 1.62338
6 3G6K FAD 1.62338
7 5BO9 SIA GAL NGS 1.85759
8 5OF1 SAL 1.90476
9 4LCN GNG 2.03046
10 2J1P GRG 2.04778
11 1HFU NAG NDG 2.14067
12 1YSL COA 2.14067
13 2ZPT A3P 2.37288
14 1XPK CAA 2.44648
15 1Y0Y L2O VAL VAL ASP 3.0581
16 6CAM BGC 3.0581
17 4N14 WR7 3.18471
18 1LFW AEP 3.36391
19 1QW9 KHP 3.36391
20 5EIB GTP 3.5503
21 1GPM CIT 3.66972
22 5V2J 7WV 3.66972
23 5V2J UDP 3.66972
24 3PG7 PTY 3.90625
25 4ZBR NPS 3.97554
26 4ZBR DIF 3.97554
27 1T3Q MCN 4.16667
28 3RYC GTP 4.1958
29 4OPC PGT 4.28135
30 4OPC FDA 4.28135
31 3B2Q AES 4.28135
32 1DRJ RIP 4.79705
33 5K8P 6R8 4.89297
34 1UUO BRF 4.89297
35 1UUO ORO 4.89297
36 1UUO FMN 4.89297
37 3DG6 MUC 4.89297
38 2FV5 541 4.98084
39 2P3C 3TL 5.05051
40 4LXQ FON 5.10949
41 4LXQ TYD 5.10949
42 3O5N BR0 5.35714
43 6CDG PRO GLY LEU TRP LYS SER 5.38922
44 1Q23 FUA 5.47945
45 6DQU GLY ILE ILE ASN THR LEU 5.50459
46 3O94 NCA 5.6872
47 4DYO SD4 5.8104
48 5VO3 SIN 6.11621
49 1NF3 GNP 6.25
50 3UG4 AHR 6.42202
51 4PSB GA3 6.45161
52 1K7V NAG GAL BGC 6.98925
53 1K7U NAG NAG 6.98925
54 1K7T NAG GAL 6.98925
55 5NC1 NAG 7.173
56 4ZL4 4PK 7.33945
57 4PXD 1AL 7.64526
58 4LNU GTP 7.69231
59 6EOM ALA LYS 7.95107
60 2VL1 GLY GLY 8.25688
61 6GSZ BGC 8.25688
62 5EYK 5U5 8.47458
63 2IOY RIP 9.54064
64 5UR6 8KM 11.0497
65 4X3R 686 11.9266
66 5MLJ 9ST 14.2857
67 4G6I RS3 14.7619
68 1Q7L GLY 15.9091
69 3IU9 T07 16.3194
70 1T0S BML 19.7674
71 3FED BIX 25.0765
72 1TXR BES 27.7592
73 1TF9 PHI 32.3944
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