Receptor
PDB id Resolution Class Description Source Keywords
4C1K 2.15 Å EC: 2.5.1.54 CRYSTAL STRUCTURE OF PYROCOCCUS FURIOSUS 3-DEOXY-D-ARABINO- HEPTULOSONATE 7-PHOSPHATE SYNTHASE PYROCOCCUS FURIOSUS TRANSFERASE SHIKIMATE PATHWAY
Ref.: DESTABILIZATION OF THE HOMOTETRAMERIC ASSEMBLY OF 3-DEOXY-D-ARABINO-HEPTULOSONATE 7-PHOSPHATE SYNTHAS THE HYPERTHERMOPHILE PYROCOCCUS FURIOSUS ENHANCES E ACTIVITY J.MOL.BIOL. V. 426 656 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CD F:1265;
B:1264;
A:1265;
C:1265;
D:1265;
E:1266;
Part of Protein;
Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
112.411 Cd [Cd+2...
PEP F:1264;
E:1264;
D:1264;
C:1263;
B:1263;
A:1264;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
168.042 C3 H5 O6 P C=C(C...
CL F:1263;
E:1263;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
CO3 A:1263;
B:1265;
C:1264;
D:1263;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
60.009 C O3 C(=O)...
2PE E:1265;
Invalid;
none;
submit data
414.488 C18 H38 O10 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4C1K 2.15 Å EC: 2.5.1.54 CRYSTAL STRUCTURE OF PYROCOCCUS FURIOSUS 3-DEOXY-D-ARABINO- HEPTULOSONATE 7-PHOSPHATE SYNTHASE PYROCOCCUS FURIOSUS TRANSFERASE SHIKIMATE PATHWAY
Ref.: DESTABILIZATION OF THE HOMOTETRAMERIC ASSEMBLY OF 3-DEOXY-D-ARABINO-HEPTULOSONATE 7-PHOSPHATE SYNTHAS THE HYPERTHERMOPHILE PYROCOCCUS FURIOSUS ENHANCES E ACTIVITY J.MOL.BIOL. V. 426 656 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1ZCO - PEP C3 H5 O6 P C=C(C(=O)O....
2 4C1K - PEP C3 H5 O6 P C=C(C(=O)O....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1ZCO - PEP C3 H5 O6 P C=C(C(=O)O....
2 4C1K - PEP C3 H5 O6 P C=C(C(=O)O....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1RZM - E4P C4 H9 O7 P C([C@H]([C....
2 1ZCO - PEP C3 H5 O6 P C=C(C(=O)O....
3 4C1K - PEP C3 H5 O6 P C=C(C(=O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PEP; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 PEP 1 1
2 UVW 0.44 0.709677
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4C1K; Ligand: PEP; Similar sites found with APoc: 10
This union binding pocket(no: 1) in the query (biounit: 4c1k.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5CKS 52L 24.4275
2 5CKS 52L 24.4275
3 1OF8 G3P 33.2061
4 1OF8 PEP 33.2061
5 1OF8 PEP 33.2061
6 1OF8 G3P 33.2061
7 2NX1 PEP 48.0916
8 2NX1 RP5 48.0916
9 2NX1 PEP 48.0916
10 2NX1 RP5 48.0916
Pocket No.: 2; Query (leader) PDB : 4C1K; Ligand: PEP; 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: 4c1k.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4C1K; Ligand: PEP; Similar sites found with APoc: 10
This union binding pocket(no: 3) in the query (biounit: 4c1k.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5CKS 52L 24.4275
2 5CKS 52L 24.4275
3 1OF8 PEP 33.2061
4 1OF8 G3P 33.2061
5 1OF8 G3P 33.2061
6 1OF8 PEP 33.2061
7 2NX1 PEP 48.0916
8 2NX1 RP5 48.0916
9 2NX1 RP5 48.0916
10 2NX1 PEP 48.0916
Pocket No.: 4; Query (leader) PDB : 4C1K; Ligand: PEP; 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: 4c1k.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4C1K; Ligand: PEP; Similar sites found with APoc: 10
This union binding pocket(no: 5) in the query (biounit: 4c1k.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5CKS 52L 24.4275
2 5CKS 52L 24.4275
3 1OF8 PEP 33.2061
4 1OF8 G3P 33.2061
5 1OF8 PEP 33.2061
6 1OF8 G3P 33.2061
7 2NX1 PEP 48.0916
8 2NX1 RP5 48.0916
9 2NX1 RP5 48.0916
10 2NX1 PEP 48.0916
Pocket No.: 6; Query (leader) PDB : 4C1K; Ligand: PEP; Similar sites found with APoc: 12
This union binding pocket(no: 6) in the query (biounit: 4c1k.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5CKS 52L 24.4275
2 5CKS 52L 24.4275
3 1OF8 G3P 33.2061
4 1OF8 PEP 33.2061
5 1OF8 G3P 33.2061
6 1OF8 PEP 33.2061
7 4Z1D PEP 47.7099
8 4Z1D PEP 47.7099
9 2NX1 PEP 48.0916
10 2NX1 RP5 48.0916
11 2NX1 RP5 48.0916
12 2NX1 PEP 48.0916
Pocket No.: 7; Query (leader) PDB : 4C1K; Ligand: PEP; Similar sites found with APoc: 10
This union binding pocket(no: 7) in the query (biounit: 4c1k.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5CKS 52L 24.4275
2 5CKS 52L 24.4275
3 1OF8 PEP 33.2061
4 1OF8 G3P 33.2061
5 1OF8 G3P 33.2061
6 1OF8 PEP 33.2061
7 2NX1 PEP 48.0916
8 2NX1 RP5 48.0916
9 2NX1 RP5 48.0916
10 2NX1 PEP 48.0916
Pocket No.: 8; Query (leader) PDB : 4C1K; Ligand: PEP; Similar sites found with APoc: 12
This union binding pocket(no: 8) in the query (biounit: 4c1k.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5CKS 52L 24.4275
2 5CKS 52L 24.4275
3 1OF8 PEP 33.2061
4 1OF8 G3P 33.2061
5 1OF8 PEP 33.2061
6 1OF8 G3P 33.2061
7 4Z1D PEP 47.7099
8 4Z1D PEP 47.7099
9 2NX1 RP5 48.0916
10 2NX1 PEP 48.0916
11 2NX1 PEP 48.0916
12 2NX1 RP5 48.0916
APoc FAQ
Feedback