Receptor
PDB id Resolution Class Description Source Keywords
2PQD 1.77 Å EC: 2.5.1.19 A100G CP4 EPSPS LIGANDED WITH (R)-DIFLUOROMETHYL TETRAHEDRAL INTERMEDIATE ANALOG AGROBACTERIUM SP. INSIDE-OUT ALPHA/BETA BARREL TRANSFERASE
Ref.: DIFFERENTIAL INHIBITION OF CLASS I AND CLASS II 5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASES BY TET REACTION INTERMEDIATE ANALOGUES. BIOCHEMISTRY V. 46 13344 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GG9 A:501;
Valid;
none;
submit data
458.154 C10 H14 F2 O14 P2 C1[C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PQB 1.8 Å EC: 2.5.1.19 CP4 EPSPS LIGANDED WITH (R)-DIFLUOROMETHYL TETRAHEDRAL INTER ANALOG AGROBACTERIUM SP. INSIDE-OUT ALPHA/BETA BARREL TRANSFERASE
Ref.: DIFFERENTIAL INHIBITION OF CLASS I AND CLASS II 5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASES BY TET REACTION INTERMEDIATE ANALOGUES. BIOCHEMISTRY V. 46 13344 2007
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 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....
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 (2D)
Ligand no: 1; Ligand: GG9; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 GG9 1 1
2 SKP 0.641791 0.875
3 SPQ 0.637681 0.880952
4 SC1 0.61194 0.853659
5 RC1 0.61194 0.853659
6 EPS 0.507246 0.875
7 S3P 0.461538 0.875
Similar Ligands (3D)
Ligand no: 1; Ligand: GG9; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PQB; Ligand: GG9; 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: 2pqb.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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