Receptor
PDB id Resolution Class Description Source Keywords
1YHM 2.5 Å EC: 2.5.1.10 STRUCTURE OF THE COMPLEX OF TRYPANOSOMA CRUZI FARNESYL DISPH SYNTHASE WITH ALENDRONATE, ISOPENTENYL DIPHOSPHATE AND MG+2 TRYPANOSOMA CRUZI FARNESYL DIPHOSPHATE SYNTHASE ALENDRONATE ISOPENTENYL DIPHMEVALONATE PATWAY GERANYL TRANSFERASE DIMETHYLALLYL TRANSFPPS TRANSFERASE
Ref.: STRUCTURE AND MECHANISM OF THE FARNESYL DIPHOSPHATE FROM TRYPANOSOMA CRUZI: IMPLICATIONS FOR DRUG DESIG PROTEINS V. 62 80 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AHD A:901;
B:1901;
C:2901;
Valid;
Valid;
Valid;
none;
none;
none;
ic50 = 147 uM
245.064 C4 H9 N O7 P2 C(CC(...
IPR A:900;
B:1900;
C:2900;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
248.108 C5 H14 O7 P2 CC(C)...
MG A:401;
A:402;
A:403;
B:1401;
B:1402;
B:1403;
C:2401;
C:2402;
C:2403;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
SO4 A:370;
B:1370;
C:2370;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1YHM 2.5 Å EC: 2.5.1.10 STRUCTURE OF THE COMPLEX OF TRYPANOSOMA CRUZI FARNESYL DISPH SYNTHASE WITH ALENDRONATE, ISOPENTENYL DIPHOSPHATE AND MG+2 TRYPANOSOMA CRUZI FARNESYL DIPHOSPHATE SYNTHASE ALENDRONATE ISOPENTENYL DIPHMEVALONATE PATWAY GERANYL TRANSFERASE DIMETHYLALLYL TRANSFPPS TRANSFERASE
Ref.: STRUCTURE AND MECHANISM OF THE FARNESYL DIPHOSPHATE FROM TRYPANOSOMA CRUZI: IMPLICATIONS FOR DRUG DESIG PROTEINS V. 62 80 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1YHM ic50 = 147 uM AHD C4 H9 N O7 P2 C(CC(O)(P(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1YHM ic50 = 147 uM AHD C4 H9 N O7 P2 C(CC(O)(P(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1YHM ic50 = 147 uM AHD C4 H9 N O7 P2 C(CC(O)(P(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AHD; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 AHD 1 1
2 212 0.566667 0.85
Ligand no: 2; Ligand: IPR; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 IPR 1 1
2 IS3 0.666667 0.918919
3 EIP 0.631579 0.864865
4 P23 0.542857 0.885714
5 DED 0.5 0.772727
6 P25 0.475 0.842105
7 IPE 0.475 0.820513
8 P22 0.457143 0.771429
9 BHI 0.454545 0.780488
10 43W 0.45 0.805556
11 0CH 0.45 0.74359
12 0CJ 0.44186 0.842105
13 0JX 0.439024 0.828571
14 0K2 0.428571 0.805556
15 DST 0.425 0.837838
16 0O3 0.418605 0.707317
17 DP6 0.416667 0.8
18 0CM 0.414634 0.777778
19 3E9 0.413793 0.829268
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1YHM; Ligand: AHD; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1yhm.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2O1O RIS 40.0552
2 3LDW ZOL 46.4088
Pocket No.: 2; Query (leader) PDB : 1YHM; Ligand: AHD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1yhm.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1YHM; Ligand: AHD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1yhm.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1YHM; Ligand: AHD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1yhm.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback