Receptor
PDB id Resolution Class Description Source Keywords
4JZB 1.9 Å EC: 2.5.1.10 CRYSTAL STRUCTURE OF LESHMANIASIS MAJOR FARNESYL DIPHOSPHATE IN COMPLEX WITH 1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)-3- P HENYLPYRIDINIUM, IPP AND CA2+ LEISHMANIA MAJOR GERANYL TRANSFERASE FPPS FARNESYL PYROPHOSPHATE SYNTHASE DIPHOSPHATE SYNTHASE CYTOSOLIC TRANSFERASE-TRANSFERASE INCOMPLEX
Ref.: STRUCTURAL AND THERMODYNAMIC BASIS OF THE INHIBITIO LEISHMANIA MAJOR FARNESYL DIPHOSPHATE SYNTHASE BY NITROGEN-CONTAINING BISPHOSPHONATES. ACTA CRYSTALLOGR.,SECT.D V. 70 802 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
P2H B:402;
A:405;
Valid;
Valid;
none;
none;
Kd = 342.5 nM
360.216 C13 H16 N O7 P2 c1ccc...
CA B:403;
B:404;
A:402;
A:403;
A:401;
B:405;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
NA B:406;
A:406;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
IPE A:404;
B:401;
Valid;
Valid;
none;
none;
submit data
246.092 C5 H12 O7 P2 CC(=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JZB 1.9 Å EC: 2.5.1.10 CRYSTAL STRUCTURE OF LESHMANIASIS MAJOR FARNESYL DIPHOSPHATE IN COMPLEX WITH 1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)-3- P HENYLPYRIDINIUM, IPP AND CA2+ LEISHMANIA MAJOR GERANYL TRANSFERASE FPPS FARNESYL PYROPHOSPHATE SYNTHASE DIPHOSPHATE SYNTHASE CYTOSOLIC TRANSFERASE-TRANSFERASE INCOMPLEX
Ref.: STRUCTURAL AND THERMODYNAMIC BASIS OF THE INHIBITIO LEISHMANIA MAJOR FARNESYL DIPHOSPHATE SYNTHASE BY NITROGEN-CONTAINING BISPHOSPHONATES. ACTA CRYSTALLOGR.,SECT.D V. 70 802 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4JZB Kd = 342.5 nM P2H C13 H16 N O7 P2 c1ccc(cc1)....
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 4JZB Kd = 342.5 nM P2H C13 H16 N O7 P2 c1ccc(cc1)....
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 4JZB Kd = 342.5 nM P2H C13 H16 N O7 P2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: P2H; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 P2H 1 1
2 364 0.763636 1
3 NI9 0.518519 0.867925
Ligand no: 2; Ligand: IPE; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 IPE 1 1
2 IP8 0.617647 0.918919
3 0O3 0.589744 0.871795
4 0CJ 0.536585 0.780488
5 P23 0.527778 0.815789
6 ISY 0.487805 0.85
7 DED 0.487179 0.653061
8 IPR 0.475 0.820513
9 P25 0.463415 0.825
10 P22 0.444444 0.710526
11 43W 0.439024 0.789474
12 0CH 0.439024 0.731707
13 EIP 0.431818 0.846154
14 0JX 0.428571 0.810811
15 DMA 0.428571 0.794872
16 0K2 0.418605 0.74359
17 BHI 0.413043 0.767442
18 DP6 0.408163 0.785714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4JZB; Ligand: IPE; 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: 4jzb.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4JZB; Ligand: IPE; 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: 4jzb.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4JZB; Ligand: P2H; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 4jzb.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2O1O RIS 37.0166
Pocket No.: 4; Query (leader) PDB : 4JZB; Ligand: P2H; 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: 4jzb.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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