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Receptor
PDB id Resolution Class Description Source Keywords
4AZ3 2.04 Å EC: 3.4.16.5 CRYSTAL STRUCTURE OF CATHEPSIN A, COMPLEXED WITH 15A HOMO SAPIENS HYDROLASE DRUG DISCOVERY CARBOXYPEPTIDASE CARDIOVASCULAR
Ref.: NOVEL BETA-AMINO ACID DERIVATIVES AS INHIBITORS OF CATHEPSIN A. J.MED.CHEM. V. 55 7636 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD A:1260;
A:1261;
A:1262;
B:1454;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
112.411 Cd [Cd+2...
NAG NAG A:3010;
A:3020;
Invalid;
Invalid;
none;
none;
submit data
408.404 n/a O=C(N...
S35 A:1259;
Valid;
none;
ic50 = 0.005 uM
483.532 C26 H30 F N3 O5 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AZ3 2.04 Å EC: 3.4.16.5 CRYSTAL STRUCTURE OF CATHEPSIN A, COMPLEXED WITH 15A HOMO SAPIENS HYDROLASE DRUG DISCOVERY CARBOXYPEPTIDASE CARDIOVASCULAR
Ref.: NOVEL BETA-AMINO ACID DERIVATIVES AS INHIBITORS OF CATHEPSIN A. J.MED.CHEM. V. 55 7636 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4AZ3 ic50 = 0.005 uM S35 C26 H30 F N3 O5 Cc1ccccc1[....
2 4AZ0 ic50 = 0.038 uM S61 C20 H18 F N3 O4 Cc1ccccc1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4AZ3 ic50 = 0.005 uM S35 C26 H30 F N3 O5 Cc1ccccc1[....
2 4AZ0 ic50 = 0.038 uM S61 C20 H18 F N3 O4 Cc1ccccc1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4AZ3 ic50 = 0.005 uM S35 C26 H30 F N3 O5 Cc1ccccc1[....
2 4AZ0 ic50 = 0.038 uM S61 C20 H18 F N3 O4 Cc1ccccc1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: S35; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 S35 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AZ3; Ligand: S35; Similar sites found with APoc: 80
This union binding pocket(no: 1) in the query (biounit: 4az3.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZU2 DTZ 3.22581
2 5EW9 5VC 3.22581
3 3WCS MAN NAG 3.22581
4 5I34 GDP 3.33333
5 1WDN GLN 3.87097
6 2EUG URA 3.87097
7 2BD0 BIO 3.87097
8 4DID GDP 4.14508
9 5BVE 4VG 4.51613
10 2J0W ASP 4.51613
11 3CL7 HYN 4.51613
12 4UHF BUA 4.96454
13 4K91 SIN 5
14 6IS0 M7G 5
15 3THR C2F 5.16129
16 3CV2 COA 5.16129
17 3HPY MCT 5.16129
18 4D1J DGJ 5.16129
19 4FE2 ASP 5.16129
20 1UYY BGC BGC 5.34351
21 4GLW NMN 5.80645
22 2GU8 796 5.80645
23 1T0S BML 5.80645
24 3HQP OXL 5.80645
25 3HCH RSM 6.16438
26 3K0T BGC 6.29371
27 4XH0 ADP 6.33333
28 1GPE FAD 6.33333
29 2FCU AKG 6.45161
30 3MVH WFE 6.45161
31 1P9B GDP 6.45161
32 4OUJ LBT 6.66667
33 5JR6 01B PRO PRO ALA NH2 6.66667
34 2UYQ SAM 7
35 1C3X 8IG 7.09677
36 5X7Q GLC GLC GLC 7.09677
37 5D63 FUC GLA GLA 7.09677
38 5X7Q GLC GLC GLC GLC 7.09677
39 2CUN 3PG 7.09677
40 3O8M BGC 7.33333
41 3O8M GLC 7.33333
42 1DZT TPE 7.65027
43 4LS3 HIS 7.74194
44 1RJW ETF 7.74194
45 1NJJ GET 7.74194
46 4UYF 73B 8.44156
47 6FGL UO1 8.57143
48 4JOB TLA 9
49 2YKX AKG 9.03226
50 4HNN LYS 9.03226
51 5M8T 0TR 9.03226
52 2C6Q NDP 9.03226
53 2A1X AKG 9.67742
54 5FPE 3TR 9.67742
55 1RLJ FMN 10.0719
56 5K1F IMP 10.3226
57 3F7Z 34O 10.3226
58 4TVD BGC 10.3226
59 4KBA 1QM 10.9677
60 3VSV XYS 10.9677
61 2EAE FUL 10.9677
62 1ON3 DXX 10.9677
63 4L9I 8PR 11
64 6IKG MET ALA ALA 11.6129
65 1TDF FAD 11.6129
66 5G48 1FL 11.6129
67 3V8S 0HD 11.6667
68 1Q19 SSC 13
69 2JK0 ASP 13.5484
70 5DEY 59T 15.4839
71 3IT1 TLA 16.129
72 5EPA AKG 16.8459
73 4FBL SPD 17.0819
74 4G86 BNT 17.4194
75 5Z84 PEK 17.8571
76 2I7C AAT 19.3548
77 1XRO LEU 23.2082
78 5OFI 9TQ 23.7705
79 3G2Y GF4 27.7419
80 5LVP ATP 33.3333
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