Receptor
PDB id Resolution Class Description Source Keywords
5JR6 2.3 Å EC: 3.-.-.- THE XRAY CRYSTAL STRUCTURE OF P. FALCIPARUM AMINOPEPTIDASE P COMPLEX WITH APSTATIN PLASMODIUM FALCIPARUM (ISOLATE 3D7) AMINOPEPTIDASE HYDROLASE
Ref.: STRUCTURE AND SUBSTRATE FINGERPRINT OF AMINOPEPTIDA PLASMODIUM FALCIPARUM. BIOCHEM.J. V. 473 3189 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN B:802;
B:801;
A:802;
A:801;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
54.938 Mn [Mn+2...
01B PRO PRO ALA NH2 F:1;
 Valid;
 none;
 ic50 = 20.2 uM
445.54 n/a O=C(C...
PO4 B:803;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5JR6 2.3 Å EC: 3.-.-.- THE XRAY CRYSTAL STRUCTURE OF P. FALCIPARUM AMINOPEPTIDASE P COMPLEX WITH APSTATIN PLASMODIUM FALCIPARUM (ISOLATE 3D7) AMINOPEPTIDASE HYDROLASE
Ref.: STRUCTURE AND SUBSTRATE FINGERPRINT OF AMINOPEPTIDA PLASMODIUM FALCIPARUM. BIOCHEM.J. V. 473 3189 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 5JR6 ic50 = 20.2 uM 01B PRO PRO ALA NH2 n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 5JR6 ic50 = 20.2 uM 01B PRO PRO ALA NH2 n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 5JR6 ic50 = 20.2 uM 01B PRO PRO ALA NH2 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 01B PRO PRO ALA NH2; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 01B PRO PRO ALA NH2 1 1
2 THR PRO PRO SER PRO PHE 0.583333 0.9
3 ACY 2L5 PRO PRO PRO PRO 2TL 0.485714 0.796875
4 ACE PHE PRO PRO PRO PRO THR 0.469388 0.789474
5 ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2 0.46875 0.79661
6 MET PRO PRO PRO PRO TPO PRO ARG SER 0.45283 0.742424
7 ARG PRO PRO GLY PHE 0.451327 0.765625
8 ARG PRO PRO GLY PHE SER PRO PHE ARG 0.451327 0.765625
9 VAL PRO PRO PRO VAL PRO PRO PRO PRO SER 0.44898 0.819672
10 LYS THR PHE PRO PRO THR GLU PRO LYS 0.44186 0.870968
11 PHE PRO ARG 0.436893 0.714286
12 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.43609 0.779412
13 PRO ALA PRO PHE PRO ALA NH2 0.435644 0.844828
14 ACE PRO ALA PRO PHE 0.434343 0.816667
15 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.43299 0.783333
16 ASP LEU PRO PHE 0.429907 0.803279
17 DPN PRO DAR DTH NH2 0.428571 0.784615
18 TYR PRO PHE PHE NH2 0.423077 0.833333
19 TRP ASP ILE PRO PHE 0.415094 0.803279
20 HIS PRO PHE 0.413462 0.816667
21 PRO ALA PRO PHE ALA ALA ALA 0.412281 0.830508
22 PRO PRO ALA TYR PRO PRO PRO PRO VAL PRO 0.411765 0.854839
23 ACY 2L5 PRO PRO PRO PRO NME 0.411765 0.734375
24 MAA LYS PRO PHE 0.409091 0.813559
25 06P 0.40625 0.741935
26 ALA DAL PRO PHE NIT 0.405405 0.690141
27 PRO ALA PRO PHE ALA SER ALA 0.4 0.83871
28 ALA THR PRO PHE GLN GLU 0.4 0.85
Similar Ligands (3D)
Ligand no: 1; Ligand: 01B PRO PRO ALA NH2; 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 : 5JR6; Ligand: 01B PRO PRO ALA NH2; Similar sites found with APoc: 12
This union binding pocket(no: 1) in the query (biounit: 5jr6.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5M4Q PRO 18.1818
2 5M4Q PRO 18.1818
3 3L24 GOA 20.1161
4 3L24 GOA 20.1161
5 3L24 GOA 20.1161
6 3L24 GOA 20.1161
7 3L24 GOA 20.1161
8 3L24 GOA 20.1161
9 4ZWP M44 23.1818
10 4ZWP M44 23.1818
11 5WZE PRO 26.5487
12 5WZE PRO 26.5487
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