Receptor
PDB id Resolution Class Description Source Keywords
4MA8 2.2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MOUSE PRION PROTEIN COMPLEXED WITH CHLO 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
Z80 C:301;
 Valid;
 none;
 submit data
318.864 C17 H19 Cl 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 1610 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 (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5DS8 - GLY 5CT GLY ALA n/a n/a
2 1FE8 - NAG C8 H15 N O6 CC(=O)N[C@....
3 1E4X Kd = 25 nM VAL VAL SER HIS PHE ASN ASP n/a n/a
4 4MA8 - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
50% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3U7Y - FLC C6 H5 O7 C(C(=O)[O-....
2 1NC4 - DOF C23 H33 N5 O10 c1cc(ccc1C....
3 6PXH - DHF C19 H21 N7 O6 c1cc(ccc1C....
4 5DS8 - GLY 5CT GLY ALA n/a n/a
5 5DRN - 5CT C10 H23 N3 O3 C(CCNC[C@H....
6 6C5K Kd = 68.5 nM GP1 Z9M KDO KDO KDO n/a n/a
7 3KDM Kd = 0.1 uM TES C19 H28 O2 C[C@]12CC[....
8 1NC2 - DOE C27 H41 N5 O10 S c1cc(ccc1C....
9 2HVK - TBA C16 H36 N CCCC[N+](C....
10 5DUB - GLY 5GG GLY ALA n/a n/a
11 5MES Kd = 0.34 uM 7LT C44 H49 Cl2 N5 O4 CN1CCCN[C@....
12 6FS0 Kd = 0.00017 uM E4W C35 H34 Cl N5 O3 S2 Cc1c-2c(nn....
13 5BJZ - GLC GLC n/a n/a
14 3PGF - GLC GLC n/a n/a
15 1FE8 - NAG C8 H15 N O6 CC(=O)N[C@....
16 3LEV - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
17 1E4X Kd = 25 nM VAL VAL SER HIS PHE ASN ASP n/a n/a
18 4MA7 - P2Z C17 H20 N2 S CN(C)CCCN1....
19 4MA8 - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
20 4DVR - 0LY C17 H24 Br N3 O2 CC1(CC(CC(....
21 4UUJ - XA7 C24 H52 N CCCCCC[N+]....
22 6NFV - 1EM C26 H50 O5 CCCCCCCCCC....
23 6NFU - 1EM C26 H50 O5 CCCCCCCCCC....
24 2DWE - TBA C16 H36 N CCCC[N+](C....
25 1MJJ Kd = 1.83 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: Z80; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 Z80 1 1
2 P2Z 0.698113 0.916667
3 CXX 0.43662 0.84
4 TFP 0.409639 0.796296
Similar Ligands (3D)
Ligand no: 1; Ligand: Z80; Similar ligands found: 20
No: Ligand Similarity coefficient
1 IXX 0.9413
2 DSM 0.9268
3 TZ2 0.9237
4 AN1 0.9089
5 5JW 0.9068
6 5UV 0.8975
7 C1L 0.8925
8 5UU 0.8918
9 A0O 0.8914
10 RTZ 0.8828
11 C7H 0.8811
12 E2F 0.8809
13 5UX 0.8791
14 FO1 0.8761
15 PK3 0.8695
16 OX1 0.8692
17 C7N 0.8658
18 Y18 0.8637
19 2MQ 0.8632
20 RBF 0.8598
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MA7; Ligand: P2Z; 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: 4ma7.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
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