Receptor
PDB id Resolution Class Description Source Keywords
4MA7 1.97 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MOUSE PRION PROTEIN COMPLEXED WITH PROM MUS MUSCULUS IMMUNOGLOBULIN FOLD FAB ANTIBODY MOUSE PRION PROTEIN IMMSYSTEM
Ref.: STRUCTURAL BASIS OF PRION INHIBITION BY PHENOTHIAZI COMPOUNDS. STRUCTURE V. 22 291 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P2Z A:301;
Valid;
none;
submit data
284.419 C17 H20 N2 S CN(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MA7 1.97 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MOUSE PRION PROTEIN COMPLEXED WITH PROM MUS MUSCULUS IMMUNOGLOBULIN FOLD FAB ANTIBODY MOUSE PRION PROTEIN IMMSYSTEM
Ref.: STRUCTURAL BASIS OF PRION INHIBITION BY PHENOTHIAZI COMPOUNDS. STRUCTURE V. 22 291 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4MA7 - P2Z C17 H20 N2 S CN(C)CCCN1....
2 4MA8 - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4MA7 - P2Z C17 H20 N2 S CN(C)CCCN1....
2 1MJJ Kd = 1.83 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 3U7Y - FLC C6 H5 O7 C(C(=O)[O-....
2 1NC4 - DOF C23 H33 N5 O10 c1cc(ccc1C....
3 5DS8 - GLY 5CT GLY ALA n/a n/a
4 5DRN - 5CT C10 H23 N3 O3 C(CCNC[C@H....
5 3KDM Kd = 0.1 uM TES C19 H28 O2 C[C@]12CC[....
6 1QKZ - ALA ASN GLY GLY ALA SER GLY GLN VAL LYS n/a n/a
7 1NC2 - DOE C27 H41 N5 O10 S c1cc(ccc1C....
8 2HVK - TBA C16 H36 N CCCC[N+](C....
9 5DUB - GLY 5GG GLY ALA n/a n/a
10 5MES ic50 = 0.045 uM 7LT C44 H49 Cl2 N5 O4 CN1CCCN[C@....
11 1FE8 - NAG C8 H15 N O6 CC(=O)N[C@....
12 3LEV - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
13 5T85 - 44G C18 H35 O10 P CCCCCC(=O)....
14 1E4X Kd = 25 nM VAL VAL SER HIS PHE ASN ASP n/a n/a
15 4MA7 - P2Z C17 H20 N2 S CN(C)CCCN1....
16 4MA8 - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
17 4DVR - 0LY C17 H24 Br N3 O2 CC1(CC(CC(....
18 4UUJ - XA7 C24 H52 N CCCCCC[N+]....
19 2DWE - TBA C16 H36 N CCCC[N+](C....
20 3PGF - GLC GLC n/a n/a
21 1MJJ Kd = 1.83 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: P2Z; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 P2Z 1 1
2 Z80 0.698113 0.916667
3 IXX 0.461538 0.804348
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MA7; Ligand: P2Z; Similar sites found: 33
This union binding pocket(no: 1) in the query (biounit: 4ma7.bio1) has 9 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1X0P FAD 0.02377 0.40409 None
2 1ZOA 140 0.007395 0.42234 3.66972
3 1F06 2NP 0.003167 0.48585 4.12844
4 1F06 NDP 0.003167 0.48585 4.12844
5 4P6X HCY 0.01178 0.43652 5.26316
6 5G3N X28 0.04232 0.4023 5.51181
7 2PT9 2MH 0.03054 0.40757 6.54206
8 1T27 PCW 0.008346 0.42585 7.01754
9 2PX6 DH9 0.01198 0.41372 7.01754
10 2FP2 TSA 0.04257 0.40235 7.22892
11 2B4D COA 0.02484 0.40167 7.60234
12 2C43 COA 0.02558 0.41431 7.89474
13 4DE9 VTP 0.02417 0.41033 7.98122
14 2WPF FAD 0.03304 0.43363 8.77193
15 2WPF WPF 0.03698 0.43167 8.77193
16 3ZRM ZRM 0.02096 0.41286 8.77193
17 4M0R 644 0.01286 0.44952 8.97098
18 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.01312 0.42822 9.21053
19 5V3Y 5V8 0.00478 0.44215 9.64912
20 2YNC YNC 0.04854 0.41006 10.3286
21 1FBL HTA 0.03831 0.40211 10.3286
22 3T03 3T0 0.001386 0.46643 11.4035
23 3ET3 ET1 0.02602 0.41539 11.4035
24 5HGZ ACO 0.03087 0.40815 11.9266
25 1OLM VTQ 0.009653 0.4157 12.2807
26 2ZKJ ADP 0.04 0.40603 12.2807
27 3KDU NKS 0.009772 0.43176 13.1579
28 3ET1 ET1 0.002801 0.42482 13.1579
29 4HBM 0Y7 0.00413 0.42899 14.1667
30 3WCA FPS 0.04782 0.40066 15.7895
31 4DOO DAO 0.01581 0.40852 16.0976
32 3RDE OYP 0.0219 0.40428 16.4319
33 2G7C GLA GAL NAG 0.02431 0.40212 21.0526
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