Receptor
PDB id Resolution Class Description Source Keywords
3K56 2.34 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF ISOPENTENYL PHOSPHATE KINASE FROM M. JA IN COMPLEX WITH IPP BETA-S METHANOCALDOCOCCUS JANNASCHII SMALL MOLECULE KINASE ATP-BINDING ATP GAMMA-S TRANSFERASEMETHANOCALDOCOCCUS JANNASCHII ISOPENTENYL MONOPHOSPHATE ISOPENTENYL DIPHOSPHATE ISOPRENOID BIOSYNTHESIS MEVALONATPATHWAY ARCHAEA
Ref.: MUTATION OF ARCHAEAL ISOPENTENYL PHOSPHATE KINASE H MECHANISM AND GUIDES PHOSPHORYLATION OF ADDITIONAL ISOPRENOID MONOPHOSPHATES. ACS CHEM.BIOL. V. 5 589 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IS3 A:300;
B:300;
Valid;
Valid;
none;
none;
submit data
264.174 C5 H14 O6 P2 S CC(C)...
SO4 A:303;
A:304;
B:301;
B:302;
Invalid;
Invalid;
Invalid;
Invalid;
none;
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
3K56 2.34 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF ISOPENTENYL PHOSPHATE KINASE FROM M. JA IN COMPLEX WITH IPP BETA-S METHANOCALDOCOCCUS JANNASCHII SMALL MOLECULE KINASE ATP-BINDING ATP GAMMA-S TRANSFERASEMETHANOCALDOCOCCUS JANNASCHII ISOPENTENYL MONOPHOSPHATE ISOPENTENYL DIPHOSPHATE ISOPRENOID BIOSYNTHESIS MEVALONATPATHWAY ARCHAEA
Ref.: MUTATION OF ARCHAEAL ISOPENTENYL PHOSPHATE KINASE H MECHANISM AND GUIDES PHOSPHORYLATION OF ADDITIONAL ISOPRENOID MONOPHOSPHATES. ACS CHEM.BIOL. V. 5 589 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 3K56 - IS3 C5 H14 O6 P2 S CC(C)CCO[P....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 3K56 - IS3 C5 H14 O6 P2 S CC(C)CCO[P....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 3LKK - IP8 C5 H11 O4 P CC(=C)CCOP....
2 3LL5 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 3LL9 - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
4 3K56 - IS3 C5 H14 O6 P2 S CC(C)CCO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IS3; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 IS3 1 1
2 IPR 0.666667 0.918919
3 EIP 0.454545 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3K56; Ligand: IS3; 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: 3k56.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3K56; Ligand: IS3; 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: 3k56.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3K56; Ligand: IS3; 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: 3k56.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3K56; Ligand: IS3; 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: 3k56.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3K56; Ligand: IS3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3k56.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3K56; Ligand: IS3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3k56.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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