Receptor
PDB id Resolution Class Description Source Keywords
3fk1 1.7 Å EC: 2.5.1.19 E. COLI EPSP SYNTHASE (TIPS MUTATION) LIGANDED WITH S3P AND GLYPHOSATE ESCHERICHIA COLI K-12 INSIDE-OUT ALPHA-BETA BARREL AMINO-ACID BIOSYNTHESIS AROMATIC AMINO ACID BIOSYNTHESIS CYTOPLASM TRANSFERASE
Ref.: STRUCTURAL BASIS OF GLYPHOSATE RESISTANCE RESULTING FROM THE DOUBLE MUTATION THR97 -> ILE AND PRO101 -> SER IN 5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE FROM ESCHERICHIA COLI. J.BIOL.CHEM. V. 284 9854 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMT A:430;
A:431;
A:432;
A:433;
A:434;
A:435;
A:436;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
GPF A:429;
Valid;
none;
Ki = 2420 uM
169.073 C3 H8 N O5 P C(C(=...
S3P A:428;
Valid;
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
2PQ9 1.6 Å EC: 2.5.1.19 E. COLI EPSPS LIGANDED WITH (R)-DIFLUOROMETHYL TETRAHEDRAL R INTERMEDIATE ANALOG ESCHERICHIA COLI 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 (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3FJX - S3P C7 H11 O8 P C1[C@H]([C....
2 1MI4 - S3P C7 H11 O8 P C1[C@H]([C....
3 1X8T Ki ~ 24 nM RC1 C10 H16 O13 P2 C[C@@](C(=....
4 3FJZ Ki = 90 uM GPF C3 H8 N O5 P C(C(=O)O)N....
5 2AAY ic50 = 1.7 mM GPJ C3 H9 N O5 P C(C(=O)O)[....
6 2AA9 - SKM C7 H10 O5 C1[C@H]([C....
7 1G6S - GPJ C3 H9 N O5 P C(C(=O)O)[....
8 3FK1 Ki = 2420 uM GPF C3 H8 N O5 P C(C(=O)O)N....
9 1X8R Ki ~ 2.9 uM SC1 C10 H16 O13 P2 C[C@](C(=O....
10 2QFT Ki = 5.5 uM S3P C7 H11 O8 P C1[C@H]([C....
11 1G6T - S3P C7 H11 O8 P C1[C@H]([C....
12 2QFQ ic50 = 66 uM S3P C7 H11 O8 P C1[C@H]([C....
13 2QFS Ki = 5.5 uM S3P C7 H11 O8 P C1[C@H]([C....
14 3FK0 - S3P C7 H11 O8 P C1[C@H]([C....
15 2PQ9 Ki = 7.8 nM GG9 C10 H14 F2 O14 P2 C1[C@H]([C....
16 2QFU Ki = 66 uM S3P C7 H11 O8 P C1[C@H]([C....
17 1Q36 - SKP C10 H16 O14 P2 C[C@](C(=O....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3FJX - S3P C7 H11 O8 P C1[C@H]([C....
2 1MI4 - S3P C7 H11 O8 P C1[C@H]([C....
3 1X8T Ki ~ 24 nM RC1 C10 H16 O13 P2 C[C@@](C(=....
4 3FJZ Ki = 90 uM GPF C3 H8 N O5 P C(C(=O)O)N....
5 2AAY ic50 = 1.7 mM GPJ C3 H9 N O5 P C(C(=O)O)[....
6 2AA9 - SKM C7 H10 O5 C1[C@H]([C....
7 1G6S - GPJ C3 H9 N O5 P C(C(=O)O)[....
8 3FK1 Ki = 2420 uM GPF C3 H8 N O5 P C(C(=O)O)N....
9 1X8R Ki ~ 2.9 uM SC1 C10 H16 O13 P2 C[C@](C(=O....
10 2QFT Ki = 5.5 uM S3P C7 H11 O8 P C1[C@H]([C....
11 1G6T - S3P C7 H11 O8 P C1[C@H]([C....
12 2QFQ ic50 = 66 uM S3P C7 H11 O8 P C1[C@H]([C....
13 2QFS Ki = 5.5 uM S3P C7 H11 O8 P C1[C@H]([C....
14 3FK0 - S3P C7 H11 O8 P C1[C@H]([C....
15 2PQ9 Ki = 7.8 nM GG9 C10 H14 F2 O14 P2 C1[C@H]([C....
16 2QFU Ki = 66 uM S3P C7 H11 O8 P C1[C@H]([C....
17 1Q36 - SKP C10 H16 O14 P2 C[C@](C(=O....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3FJX - S3P C7 H11 O8 P C1[C@H]([C....
2 1MI4 - S3P C7 H11 O8 P C1[C@H]([C....
3 1X8T Ki ~ 24 nM RC1 C10 H16 O13 P2 C[C@@](C(=....
4 3FJZ Ki = 90 uM GPF C3 H8 N O5 P C(C(=O)O)N....
5 2AAY ic50 = 1.7 mM GPJ C3 H9 N O5 P C(C(=O)O)[....
6 2AA9 - SKM C7 H10 O5 C1[C@H]([C....
7 1G6S - GPJ C3 H9 N O5 P C(C(=O)O)[....
8 3FK1 Ki = 2420 uM GPF C3 H8 N O5 P C(C(=O)O)N....
9 1X8R Ki ~ 2.9 uM SC1 C10 H16 O13 P2 C[C@](C(=O....
10 2QFT Ki = 5.5 uM S3P C7 H11 O8 P C1[C@H]([C....
11 1G6T - S3P C7 H11 O8 P C1[C@H]([C....
12 2QFQ ic50 = 66 uM S3P C7 H11 O8 P C1[C@H]([C....
13 2QFS Ki = 5.5 uM S3P C7 H11 O8 P C1[C@H]([C....
14 3FK0 - S3P C7 H11 O8 P C1[C@H]([C....
15 2PQ9 Ki = 7.8 nM GG9 C10 H14 F2 O14 P2 C1[C@H]([C....
16 2QFU Ki = 66 uM S3P C7 H11 O8 P C1[C@H]([C....
17 1Q36 - SKP C10 H16 O14 P2 C[C@](C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GPF; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 GPF 1 1
2 3PP 0.413793 0.657895
3 PAE 0.407407 0.657895
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 RC1 0.508475 0.875
4 SC1 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 : 2PQ9; Ligand: GG9; Similar sites found: 1
This union binding pocket(no: 1) in the query (biounit: 2pq9.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ILZ GTP 0.02181 0.40732 4.33839
Feedback