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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 1443 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 (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 families.
1 1QKZ - ALA ASN GLY GLY ALA SER GLY GLN VAL LYS n/a n/a
2 2HVK - TBA C16 H36 N CCCC[N+](C....
3 4MA7 - P2Z C17 H20 N2 S CN(C)CCCN1....
4 4UUJ - XA7 C24 H52 N CCCCCC[N+]....
5 2DWE - TBA C16 H36 N CCCC[N+](C....
6 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 1039 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 1NC2 - DOE C27 H41 N5 O10 S c1cc(ccc1C....
7 2HVK - TBA C16 H36 N CCCC[N+](C....
8 5DUB - GLY 5GG GLY ALA n/a n/a
9 5MES ic50 = 0.045 uM 7LT C44 H49 Cl2 N5 O4 CN1CCCN[C@....
10 6FS0 Kd = 0.00017 uM E4W C35 H34 Cl N5 O3 S2 Cc1c-2c(nn....
11 5BJZ - MAL C12 H22 O11 C([C@@H]1[....
12 3PGF - GLC GLC n/a n/a
13 1FE8 - NAG C8 H15 N O6 CC(=O)N[C@....
14 3LEV - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
15 1E4X Kd = 25 nM VAL VAL SER HIS PHE ASN ASP n/a n/a
16 4MA7 - P2Z C17 H20 N2 S CN(C)CCCN1....
17 4MA8 - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
18 4DVR - 0LY C17 H24 Br N3 O2 CC1(CC(CC(....
19 4UUJ - XA7 C24 H52 N CCCCCC[N+]....
20 2DWE - TBA C16 H36 N CCCC[N+](C....
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: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 P2Z 1 1
2 Z80 0.698113 0.916667
3 IXX 0.461538 0.804348
4 BUW 0.454545 0.829787
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: 100
This union binding pocket(no: 1) in the query (biounit: 4ma7.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 1UVC STE None
2 1X0P FAD None
3 5CHR 4NC None
4 6F4W FMC 3.28639
5 4WQ2 3SU 3.50877
6 2D5Z L35 3.5461
7 1ZOA 140 3.66972
8 3OKI OKI 3.75587
9 3BEJ MUF 3.75587
10 1F06 NDP 4.12844
11 1F06 2NP 4.12844
12 2VVT I24 4.22535
13 3L1N PLM 4.63918
14 5JOG 6LT 5.04587
15 1PVN MZP 5.16432
16 4P6X HCY 5.26316
17 6BYM HC3 5.26316
18 5G3N X28 5.51181
19 5NWI TYR PHE SER SEP ASN 5.6338
20 4KWD JF2 5.9633
21 5AZC PGT 6.14035
22 1W4R TTP 6.14035
23 5M42 FMN 6.45161
24 2PT9 2MH 6.54206
25 5XJ7 87O 6.96517
26 3RO7 TDR 7.01754
27 4V24 GYR 7.01754
28 3M31 FAD 7.01754
29 3ROE THM 7.01754
30 1T27 PCW 7.01754
31 2BCG GER 7.01754
32 2PX6 DH9 7.01754
33 2FP2 TSA 7.22892
34 4OAS 2SW 7.29167
35 2B4D COA 7.60234
36 2C43 COA 7.89474
37 4B7X NAP 7.89474
38 3DSK T25 8.4507
39 5SYN 71T 8.7156
40 2WPF FAD 8.77193
41 2WPF WPF 8.77193
42 5W8Q BU4 8.77193
43 2O07 MTA 8.77193
44 3ZRM ZRM 8.77193
45 2O07 SPD 8.77193
46 1JQ9 PHE LEU SER TYR LYS 8.77193
47 3V66 D3A 8.77193
48 5OO5 UUA 8.87097
49 6CAY ERG 8.87574
50 4M0R 644 8.97098
51 5EK3 5PK 9.17431
52 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 9.21053
53 3A6T 8OG 9.30233
54 5FOI MY8 9.63303
55 4BNU 9KQ 9.63303
56 5V3Y 5V8 9.64912
57 1GQY ACP 9.64912
58 5MGZ SAH 9.85915
59 4IAE 1DX 10.0529
60 4DJA FAD 10.3286
61 4DJA DLZ 10.3286
62 2YNC YNC 10.3286
63 1FBL HTA 10.3286
64 2ZCQ B65 10.5263
65 5K53 STE 11.2676
66 3T03 3T0 11.4035
67 4PGK Y69 11.4035
68 3ET3 ET1 11.4035
69 3F3E LEU 11.7371
70 5HGZ ACO 11.9266
71 1OLM VTQ 12.2807
72 2RH1 CLR 12.2807
73 3FRQ ERY 12.2807
74 5HH0 COA 13
75 3KDU NKS 13.1579
76 3ET1 ET1 13.1579
77 1K7L 544 13.1579
78 3FEI CTM 13.1579
79 5Y24 GLY MET PRO ARG GLY ALA 13.1579
80 2NPA MMB 14.0351
81 6GL8 F3Q 14.0351
82 4HBM 0Y7 14.1667
83 1P9B IMO 14.9123
84 5K52 OCD 15.7895
85 3WCA FPS 15.7895
86 4DOO DAO 16.0976
87 4WT2 3UD 16.1905
88 3RDE OYP 16.4319
89 3SFI 3SF 16.9492
90 5TO8 7FM 18.3099
91 5F1V 3VN 19.2982
92 2G7C GLA GAL NAG 21.0526
93 4G6I RS3 21.9298
94 2DYR TGL 28.8136
95 5ZCO PEK 28.8136
96 5Z84 PEK 28.8136
97 2DYS TGL 28.8136
98 5ZCO TGL 28.8136
99 5Z84 TGL 28.8136
100 5LX9 OLB 44.9541
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