Receptor
PDB id Resolution Class Description Source Keywords
4ITZ 1.65 Å EC: 5.2.1.8 CRYSTAL STRUCTURE OF THE FK506 BINDING DOMAIN OF PLASMODIUM FKBP35 IN COMPLEX WITH A TETRAPEPTIDE SUBSTRATE PLASMODIUM VIVAX PLASMODIUM VIVAX FKBP35 SUBSTRATE SUCALPFPNA PPIASE ISOISOMERASE-SUBSTRATE COMPLEX
Ref.: STRUCTURAL INSIGHTS INTO SUBSTRATE BINDING BY PVFKB PEPTIDYLPROLYL CIS-TRANS ISOMERASE FROM THE HUMAN M PARASITE PLASMODIUM VIVAX. EUKARYOT CELL V. 12 627 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SIN ALA LEU PRO PHE NIT C:0;
 Valid;
 none;
 submit data
665.724 n/a O=[N+...
SO4 B:201;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IHZ 1.67 Å EC: 5.2.1.8 CRYSTAL STRUCTURE OF THE FK506 BINDING DOMAIN OF PLASMODIUM FKBP35 IN COMPLEX WITH FK506 PLASMODIUM VIVAX PLASMODIUM VIVAX FKBP35 FK506 ISOMERASE
Ref.: NMR AND CRYSTALLOGRAPHIC STRUCTURES OF THE FK506 BI DOMAIN OF HUMAN MALARIAL PARASITE PLASMODIUM VIVAX PROTEIN SCI. V. 19 1577 2010
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 4ITZ - SIN ALA LEU PRO PHE NIT n/a n/a
2 4J4O - D44 C16 H16 N4 O S CCc1ccccc1....
3 3IHZ ic50 = 160 nM FK5 C44 H69 N O12 C[C@@H]1C[....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4ITZ - SIN ALA LEU PRO PHE NIT n/a n/a
2 4J4O - D44 C16 H16 N4 O S CCc1ccccc1....
3 3IHZ ic50 = 160 nM FK5 C44 H69 N O12 C[C@@H]1C[....
4 2VN1 - FK5 C44 H69 N O12 C[C@@H]1C[....
5 4QT2 ic50 = 0.48 uM RAP C51 H79 N O13 C[C@@H]1CC....
6 4QT3 ic50 = 0.48 uM RAP C51 H79 N O13 C[C@@H]1CC....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 4JFK Kd = 0.36 uM JFK C25 H29 N3 O7 S2 COc1ccc(cc....
2 4ITZ - SIN ALA LEU PRO PHE NIT n/a n/a
3 6RCY Kd = 1.6 uM K0T C34 H45 N7 O6 S [H]/N=C(/N....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SIN ALA LEU PRO PHE NIT; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 SIN ALA LEU PRO PHE NIT 1 1
2 SIN ALA ALA PRO PHE NIT 0.661157 0.956522
3 ALA DAL PRO PHE NIT 0.654867 0.913043
4 ALA ALT PRO PHE NIT 0.588235 0.863014
5 ASP LEU PRO PHE 0.495935 0.742857
6 SIN ALA PRO ALA NIT 0.495868 0.927536
7 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.454545 0.736842
8 LEU PRO SER PHE GLU THR ALA LEU 0.432432 0.697368
9 ACE PRO ALA PRO PHE 0.429752 0.728571
10 TYR MET ASP PHE ASP ASP ASP ILE PRO PHE 0.428571 0.7
11 ALA THR PRO PHE GLN GLU 0.421429 0.684932
12 ALA CYS SEP PRO GLN PHE GLY 0.418919 0.6375
13 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.417219 0.746667
14 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.414634 0.714286
15 LYS LEU PRO ALA GLN PHE TYR ILE LEU 0.411043 0.723684
16 ALA PRO ALA TRP LEU PHE GLU ALA 0.408805 0.777778
17 ASP PHE ALA ASN THR PHE LEU PRO 0.408163 0.746667
18 THR PRO PRO SER PRO PHE 0.407692 0.657895
19 GLY SER ASP PRO PHE LYS 0.405797 0.644737
20 TRP ASP ILE PRO PHE 0.403101 0.71831
21 ASP TYR ASN PRO TYR LEU LEU PHE LEU LYS 0.402597 0.717949
22 PRO ALA PRO PHE ALA ALA ALA 0.40146 0.690141
23 ALA LEU MET PRO GLY GLN PHE PHE VAL 0.4 0.72973
24 RA4 0.4 0.802632
Similar Ligands (3D)
Ligand no: 1; Ligand: SIN ALA LEU PRO PHE NIT; 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 : 3IHZ; Ligand: FK5; 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: 3ihz.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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