Receptor
PDB id Resolution Class Description Source Keywords
4SGA 1.8 Å EC: 3.-.-.- STRUCTURES OF PRODUCT AND INHIBITOR COMPLEXES OF STREPTOMYCE PROTEASE A AT 1.8 ANGSTROMS RESOLUTION. A MODEL FOR SERINE C ATALYSIS STREPTOMYCES GRISEUS SERINE PROTEINASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURES OF PRODUCT AND INHIBITOR COMPLEXES OF STREPTOMYCES GRISEUS PROTEASE A AT 1.8 A RESOLUTION FOR SERINE PROTEASE CATALYSIS. J.MOL.BIOL. V. 144 43 1980
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE PRO ALA PRO PHE P:5;
Valid;
none;
Ki = 50 nM
471.534 n/a O=C([...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4SGA 1.8 Å EC: 3.-.-.- STRUCTURES OF PRODUCT AND INHIBITOR COMPLEXES OF STREPTOMYCE PROTEASE A AT 1.8 ANGSTROMS RESOLUTION. A MODEL FOR SERINE C ATALYSIS STREPTOMYCES GRISEUS SERINE PROTEINASE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: STRUCTURES OF PRODUCT AND INHIBITOR COMPLEXES OF STREPTOMYCES GRISEUS PROTEASE A AT 1.8 A RESOLUTION FOR SERINE PROTEASE CATALYSIS. J.MOL.BIOL. V. 144 43 1980
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 5SGA - ACE PRO ALA PRO TYR n/a n/a
2 4SGA Ki = 50 nM ACE PRO ALA PRO PHE n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1HPG - BOC ALA ALA PRO GLU n/a n/a
2 5SGA - ACE PRO ALA PRO TYR n/a n/a
3 4SGA Ki = 50 nM ACE PRO ALA PRO PHE n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1HPG - BOC ALA ALA PRO GLU n/a n/a
2 5SGA - ACE PRO ALA PRO TYR n/a n/a
3 4SGA Ki = 50 nM ACE PRO ALA PRO PHE n/a n/a
4 2OUA - AES C8 H10 F N O2 S c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACE PRO ALA PRO PHE; Similar ligands found: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE PRO ALA PRO PHE 1 1
2 ACE PRO ALA PRO TYR 0.777778 0.929825
3 ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2 0.719512 0.943396
4 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.654762 0.857143
5 THR PRO PRO SER PRO PHE 0.583333 0.819672
6 HIS PRO PHE 0.580645 0.827586
7 TRP ASP ILE PRO PHE 0.578947 0.813559
8 PRO PHQ PHE 0.569767 0.762712
9 PRO ALA PRO PHE PRO ALA NH2 0.542553 0.857143
10 PRO ALA PRO PHE ALA ALA ALA 0.518868 0.875
11 ALA DAL PRO PHE NIT 0.514563 0.720588
12 TYR PRO TYR 0.5 0.783333
13 ACE ALA PRO ALA 0.4875 0.849057
14 PRO ALA PRO PHE ALA SER ALA 0.486726 0.819672
15 DPN PRO ARG 0.48 0.754098
16 LEU GLN ARG VAL LEU SEP ALA PRO PHE 0.46875 0.684932
17 SIN ALA ALA PRO PHE NIT 0.465517 0.73913
18 ACE PHE HIS PRO ALA NH2 0.462963 0.830508
19 ACE GLY LYS SER PHE SER LYS PRO ARG 0.46281 0.83871
20 ACE ALA GLU GLY PHE PRO ALA TPO VAL 0.458716 0.742424
21 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.456 0.825397
22 ALA THR PRO PHE GLN GLU 0.448276 0.8
23 ILE ARG ALA ALA PRO PRO PRO LEU PHE 0.446154 0.8
24 ASP LEU PRO PHE 0.443396 0.813559
25 TYR PRO PHE PHE NH2 0.436893 0.754098
26 01B PRO PRO ALA NH2 0.434343 0.816667
27 VAL PRO LEU 0.430233 0.821429
28 GLY SER ASP PRO PHE LYS 0.429825 0.774194
29 SIN ALA LEU PRO PHE NIT 0.429752 0.728571
30 MIN 0.428571 0.758621
31 LEU ASN PHE PRO ILE SER PRO 0.423729 0.772727
32 PHE ASN PHE PRO GLN ILE THR 0.419355 0.742424
33 MDL 0.415929 0.75
34 THR THR ALA PRO PHE LEU SER GLY LYS 0.414815 0.784615
35 PHE ALA PRO GLY ASN TYR PRO ALA LEU 0.414815 0.764706
36 LEU PRO SER PHE GLU THR ALA LEU 0.414062 0.753846
37 TRP PRO TRP 0.413462 0.827586
38 ACE PHE PRO PRO PRO PRO THR 0.411765 0.867925
39 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.411765 0.757143
40 ALA ALT PRO PHE NIT 0.410714 0.680556
41 MAA LPH PRO PHE 4LZ 0.409091 0.684932
42 ALA VAL PRO TRP 0.409091 0.847458
43 MAA LYS PRO PHE 0.409091 0.824561
44 PHE ALA PRO GLY ASN TYI PRO ALA LEU 0.405797 0.712329
45 ZAH 0.404255 0.793103
46 DPN PRO DAR DTH NH2 0.403509 0.686567
47 DPN PRO DAR ILE NH2 0.403509 0.71875
48 GOZ 0.402062 0.676923
49 BOC ALA ALA PRO GLU 0.401961 0.758065
50 DPN PRO DAR CYS NH2 0.401786 0.6875
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE PRO ALA PRO PHE; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4SGA; Ligand: ACE PRO ALA PRO PHE; 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: 4sga.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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