Receptor
PDB id Resolution Class Description Source Keywords
1Q36 1.6 Å EC: 2.5.1.19 EPSP SYNTHASE (ASP313ALA) LIGANDED WITH TETRAHEDRAL REACTION INTERMEDIATE ESCHERICHIA COLI INSIDE-OUT ALPHA-BETA BARREL TRANSFERASE
Ref.: A NEW VIEW OF THE MECHANISMS OF UDP-N-ACETYLGLUCOSA ENOLPYRUVYL TRANSFERASE (MURA) AND 5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE (AROA) FROM X-RAY STRUCTURES OF THEIR TETRAHEDRAL REACTION INTERMEDIATE STATES. J.BIOL.CHEM. V. 278 49
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMT A:601;
A:602;
A:603;
A:604;
A:605;
A:606;
A:607;
A:608;
A:609;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
SKP A:600;
Valid;
none;
submit data
422.173 C10 H16 O14 P2 C[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 = 16 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 = 16 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 = 16 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 (2D)
Ligand no: 1; Ligand: SKP; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 SKP 1 1
2 SC1 0.677419 0.973684
3 RC1 0.677419 0.973684
4 SPQ 0.651515 0.813953
5 GG9 0.641791 0.875
6 EPS 0.538462 0.897436
7 S3P 0.491803 0.897436
Similar Ligands (3D)
Ligand no: 1; Ligand: SKP; 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 : 2PQ9; 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: 2pq9.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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