Receptor
PDB id Resolution Class Description Source Keywords
4L9P 1.45 Å EC: 2.5.1.- CRYSTAL STRUCTURE OF ASPERGILLUS FUMIGATUS PROTEIN FARNESYLT COMPLEXED WITH THE FII ANALOG, FPT-II, AND THE KCVVM PEPTID ASPERGILLUS FUMIGATUS TERNARY COMPLEX WITH ISOPRENOID AND CAAX PEPTIDE SUBSTRATE FARNESYLTRANSFERASE ISOPRENOID AND CAAX PROTEIN/PEPTIDE SUTRANSFERASE
Ref.: CRYSTAL STRUCTURES OF THE FUNGAL PATHOGEN ASPERGILL FUMIGATUS PROTEIN FARNESYLTRANSFERASE COMPLEXED WIT SUBSTRATES AND INHIBITORS REVEAL FEATURES FOR ANTIF DRUG DESIGN. PROTEIN SCI. V. 23 289 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:406;
A:402;
B:606;
A:405;
B:604;
A:403;
A:404;
B:605;
B:607;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
CL A:401;
B:602;
B:603;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
35.453 Cl [Cl-]
FII B:608;
 Valid;
 none;
 submit data
359.398 C17 H30 N O5 P CC(=C...
ZN B:601;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
LYS CYS VAL VAL MET C:7;
 Valid;
 none;
 submit data
579.808 n/a S(CCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4L9P 1.45 Å EC: 2.5.1.- CRYSTAL STRUCTURE OF ASPERGILLUS FUMIGATUS PROTEIN FARNESYLT COMPLEXED WITH THE FII ANALOG, FPT-II, AND THE KCVVM PEPTID ASPERGILLUS FUMIGATUS TERNARY COMPLEX WITH ISOPRENOID AND CAAX PEPTIDE SUBSTRATE FARNESYLTRANSFERASE ISOPRENOID AND CAAX PROTEIN/PEPTIDE SUTRANSFERASE
Ref.: CRYSTAL STRUCTURES OF THE FUNGAL PATHOGEN ASPERGILL FUMIGATUS PROTEIN FARNESYLTRANSFERASE COMPLEXED WIT SUBSTRATES AND INHIBITORS REVEAL FEATURES FOR ANTIF DRUG DESIGN. PROTEIN SCI. V. 23 289 2014
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4LNG - JAN C27 H22 Cl2 N4 O Cn1cncc1[C....
2 4MBG - FPP C15 H28 O7 P2 CC(=CCC/C(....
3 4L9P - FII C17 H30 N O5 P CC(=CCC/C(....
4 4LNB - ED5 C32 H42 N6 O4 S Cc1ccccc1S....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4LNG - JAN C27 H22 Cl2 N4 O Cn1cncc1[C....
2 4MBG - FPP C15 H28 O7 P2 CC(=CCC/C(....
3 4L9P - FII C17 H30 N O5 P CC(=CCC/C(....
4 4LNB - ED5 C32 H42 N6 O4 S Cc1ccccc1S....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4LNG - JAN C27 H22 Cl2 N4 O Cn1cncc1[C....
2 4MBG - FPP C15 H28 O7 P2 CC(=CCC/C(....
3 4L9P - FII C17 H30 N O5 P CC(=CCC/C(....
4 4LNB - ED5 C32 H42 N6 O4 S Cc1ccccc1S....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FII; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FII 1 1
2 DSL 0.553571 0.603448
3 0K3 0.553571 0.603448
4 FJP 0.553571 0.614035
5 GRG 0.507937 0.666667
6 FPP 0.507937 0.666667
7 VTP 0.507937 0.655172
8 OTP 0.507937 0.655172
9 ZTP 0.507937 0.655172
10 FPQ 0.5 0.683333
11 GPP 0.444444 0.649123
12 C0X 0.444444 0.622951
13 FPS 0.41791 0.6
14 GGS 0.41791 0.6
15 FFF 0.402778 0.633333
Ligand no: 2; Ligand: LYS CYS VAL VAL MET; Similar ligands found: 37
No: Ligand ECFP6 Tc MDL keys Tc
1 LYS CYS VAL VAL MET 1 1
2 THR LYS CYS VAL VAL MET 0.7 0.897959
3 LYS VAL LYS 0.6 0.844444
4 LYS CYS LYS 0.571429 0.822222
5 LYS MET LYS 0.567568 0.911111
6 THR LYS CYS VAL PHE MET 0.53 0.846154
7 CYS VAL PHE MET 0.488889 0.851064
8 LYS THR LYS 0.480519 0.755102
9 LYS ILE LYS 0.474359 0.826087
10 LYS LEU LYS 0.448718 0.866667
11 MET CYS LEU ARG MET THR ALA VAL MET 0.447368 0.767857
12 LYS SER LYS 0.447368 0.734694
13 LYS LYS LYS 0.445946 0.777778
14 LYS LEU VAL VAL VAL ALA VAL GLY VAL 0.443299 0.866667
15 LYS LEU VAL VAL GLY ALA VAL GLY VAL 0.443299 0.847826
16 LYS LEU VAL VAL VAL GLY ALA VAL GLY VAL 0.443299 0.847826
17 LYS NVA LYS 0.441558 0.804348
18 LYS DPP LYS 0.44 0.765957
19 LYS LEU VAL GLN LEU LEU THR THR THR 0.438776 0.8
20 LYS LEU THR PRO LEU CYS VAL THR LEU 0.438596 0.66129
21 MET CYS LEU ARG NLE THR ALA VAL MET 0.435897 0.754386
22 LYS NLE LYS 0.435897 0.826087
23 GLY SER LYS MET GLU GLU VAL ASP 0.435644 0.846154
24 LYS DAB LYS 0.434211 0.782609
25 LYS ALA LYS 0.428571 0.8
26 SER LEU LYS LEU MET THR THR VAL 0.424242 0.88
27 LYS ASP LYS 0.423077 0.744681
28 LYS ASN LYS 0.417722 0.75
29 LYS LYS LYS ALA 0.417722 0.8
30 LYS ALA SER VAL GLY 0.41573 0.795918
31 LYS ORN LYS 0.414634 0.744681
32 LYS ASN LEU 0.414634 0.851064
33 ASP THR GLU MET GLU GLU VAL ASP 0.413043 0.8125
34 LYS GLU LYS 0.4125 0.76087
35 ACE CYS VAL ILE MSE 0.409091 0.833333
36 LYS GLN LYS 0.407407 0.76087
37 GLY CYS VAL LEU SER 0.406977 0.74
Similar Ligands (3D)
Ligand no: 1; Ligand: FII; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: LYS CYS VAL VAL MET; 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 : 4L9P; Ligand: FII; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 4l9p.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 3DST GRG 38.0665
2 3Q78 FPS 47.5645
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