Receptor
PDB id Resolution Class Description Source Keywords
1RF6 1.9 Å EC: 2.5.1.19 STRUCTURAL STUDIES OF STREPTOCOCCUS PNEUMONIAE EPSP SYNTHASE IN S3P-GLP BOUND STATE STREPTOCOCCUS PNEUMONIAE SHIKIMATE PATHWAY EPSP SYNTHASE S3P GLYPHOSATE PEP S. PNEUMONIAE TRANSFERASE
Ref.: STRUCTURAL STUDIES OF STREPTOCOCCUS PNEUMONIAE EPSP SYNTHASE IN UNLIGANDED STATE, TETRAHEDRAL INTERMEDIATE-BOUND STATE AND S3P-GLP-BOUND STATE. MOL.MICROBIOL. V. 51 963 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GPJ A:1428;
B:1528;
C:1628;
D:1728;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
170.081 C3 H9 N O5 P C(C(=...
S3P A:1429;
B:1529;
C:1629;
D:1729;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
254.131 C7 H11 O8 P C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1RF6 1.9 Å EC: 2.5.1.19 STRUCTURAL STUDIES OF STREPTOCOCCUS PNEUMONIAE EPSP SYNTHASE IN S3P-GLP BOUND STATE STREPTOCOCCUS PNEUMONIAE SHIKIMATE PATHWAY EPSP SYNTHASE S3P GLYPHOSATE PEP S. PNEUMONIAE TRANSFERASE
Ref.: STRUCTURAL STUDIES OF STREPTOCOCCUS PNEUMONIAE EPSP SYNTHASE IN UNLIGANDED STATE, TETRAHEDRAL INTERMEDIATE-BOUND STATE AND S3P-GLP-BOUND STATE. MOL.MICROBIOL. V. 51 963 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1RF6 - S3P C7 H11 O8 P C1[C@H]([C....
2 1RF4 - SPQ C10 H15 F O14 P2 C1[C@H]([C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1RF6 - S3P C7 H11 O8 P C1[C@H]([C....
2 1RF4 - SPQ C10 H15 F O14 P2 C1[C@H]([C....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2GGA Ki = 6 mM GPJ C3 H9 N O5 P C(C(=O)O)[....
2 2GGD ic50 = 160 uM GPJ C3 H9 N O5 P C(C(=O)O)[....
3 2PQB Ki = 63 nM GG9 C10 H14 F2 O14 P2 C1[C@H]([C....
4 2GG6 - S3P C7 H11 O8 P C1[C@H]([C....
5 2PQC Ki = 1800 nM RC1 C10 H16 O13 P2 C[C@@](C(=....
6 2PQD - GG9 C10 H14 F2 O14 P2 C1[C@H]([C....
7 1RF6 - S3P C7 H11 O8 P C1[C@H]([C....
8 1RF4 - SPQ C10 H15 F O14 P2 C1[C@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GPJ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 GPJ 1 1
2 PAE 0.423077 0.625
Ligand no: 2; Ligand: S3P; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 S3P 1 1
2 EPS 0.545455 0.897436
3 SC1 0.508475 0.875
4 RC1 0.508475 0.875
5 SKP 0.491803 0.897436
6 SPQ 0.46875 0.813953
7 GG9 0.461538 0.875
8 SKM 0.456522 0.641026
9 6TO 0.421875 0.675
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1RF6; Ligand: GPJ; 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: 1rf6.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1RF6; Ligand: S3P; 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: 1rf6.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1RF6; Ligand: GPJ; 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: 1rf6.bio3) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1RF6; Ligand: S3P; 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: 1rf6.bio3) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1RF6; Ligand: S3P; 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: 1rf6.bio4) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1RF6; Ligand: GPJ; 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: 1rf6.bio4) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1RF6; Ligand: GPJ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1rf6.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1RF6; Ligand: S3P; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1rf6.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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