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Receptor
PDB id Resolution Class Description Source Keywords
1G7V 2.4 Å EC: 2.5.1.55 CRYSTAL STRUCTURES OF KDO8P SYNTHASE IN ITS BINARY COMPLEXES MECHANISM-BASED INHIBITOR ESCHERICHIA COLI BETA-ALPHA-BARRELS LYASE LIPOPOLYSACCHARIDE
Ref.: CRYSTAL STRUCTURES OF KDOP SYNTHASE IN ITS BINARY C WITH THE SUBSTRATE PHOSPHOENOLPYRUVATE AND WITH A MECHANISM-BASED INHIBITOR. BIOCHEMISTRY V. 40 6326 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PAI A:300;
Valid;
none;
Kd = 0.4 uM
415.225 C9 H23 N O13 P2 C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1G7V 2.4 Å EC: 2.5.1.55 CRYSTAL STRUCTURES OF KDO8P SYNTHASE IN ITS BINARY COMPLEXES MECHANISM-BASED INHIBITOR ESCHERICHIA COLI BETA-ALPHA-BARRELS LYASE LIPOPOLYSACCHARIDE
Ref.: CRYSTAL STRUCTURES OF KDOP SYNTHASE IN ITS BINARY C WITH THE SUBSTRATE PHOSPHOENOLPYRUVATE AND WITH A MECHANISM-BASED INHIBITOR. BIOCHEMISTRY V. 40 6326 2001
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1PHW Ki = 0.5 mM N C5 H11 O7 P C1[C@@H]([....
2 1G7V Kd = 0.4 uM PAI C9 H23 N O13 P2 C([C@H]([C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1PHW Ki = 0.5 mM N C5 H11 O7 P C1[C@@H]([....
2 1G7V Kd = 0.4 uM PAI C9 H23 N O13 P2 C([C@H]([C....
3 3FYP - PEP C3 H5 O6 P C=C(C(=O)O....
4 3FYO - PEP C3 H5 O6 P C=C(C(=O)O....
50% Homology Family (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1PHW Ki = 0.5 mM N C5 H11 O7 P C1[C@@H]([....
2 1G7V Kd = 0.4 uM PAI C9 H23 N O13 P2 C([C@H]([C....
3 4Z1D - PEP C3 H5 O6 P C=C(C(=O)O....
4 2A2I Kd = 0.04 uM A5P C5 H13 O8 P C([C@H]([C....
5 1LRQ - PEP C3 H5 O6 P C=C(C(=O)O....
6 1ZJI - R5P C5 H11 O8 P C(C(C(C(C=....
7 1FY6 - A5P C5 H13 O8 P C([C@H]([C....
8 3E12 - KD0 C8 H15 O11 P C([C@H]([C....
9 1ZHA Kd = 0.04 uM PEP C3 H5 O6 P C=C(C(=O)O....
10 2NWS Kd = 5.44 uM A5P C5 H13 O8 P C([C@H]([C....
11 1T8X - PEP C3 H5 O6 P C=C(C(=O)O....
12 2NWR - PEP C3 H5 O6 P C=C(C(=O)O....
13 1FXQ - PEP C3 H5 O6 P C=C(C(=O)O....
14 1FWN - PEP C3 H5 O6 P C=C(C(=O)O....
15 1JCY - PEP C3 H5 O6 P C=C(C(=O)O....
16 1LRO - PEP C3 H5 O6 P C=C(C(=O)O....
17 1PCK - PEZ C4 H9 O6 P CCC(C(=O)O....
18 3E0I - PEP C3 H5 O6 P C=C(C(=O)O....
19 2NXG Kd = 17 uM A5P C5 H13 O8 P C([C@H]([C....
20 2NXI - PEP C3 H5 O6 P C=C(C(=O)O....
21 2NX3 Kd = 17 uM A5P C5 H13 O8 P C([C@H]([C....
22 1T96 - PEP C3 H5 O6 P C=C(C(=O)O....
23 2NXH - PEP C3 H5 O6 P C=C(C(=O)O....
24 2EF9 Kd = 14.18 uM A5P C5 H13 O8 P C([C@H]([C....
25 1FWT - E4P C4 H9 O7 P C([C@H]([C....
26 1PE1 - 2PG C3 H7 O7 P C([C@H](C(....
27 2A21 - PEP C3 H5 O6 P C=C(C(=O)O....
28 2NX1 Kd = 0.02 uM RP5 C5 H11 O8 P C([C@@H]1[....
29 1JCX Ki = 7 uM PAI C9 H23 N O13 P2 C([C@H]([C....
30 1FWW - PEP C3 H5 O6 P C=C(C(=O)O....
31 1FWS - PEP C3 H5 O6 P C=C(C(=O)O....
32 1PCW - H4P C7 H19 N O11 P2 C([C@H]([C....
33 3FYP - PEP C3 H5 O6 P C=C(C(=O)O....
34 3FYO - PEP C3 H5 O6 P C=C(C(=O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PAI; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 PAI 1 1
2 M2P 0.547619 0.767442
3 GOS 0.547619 0.767442
4 S6P 0.489362 0.727273
5 M6R 0.45098 0.75
6 AGP 0.45098 0.75
7 G6Q 0.45098 0.727273
8 H4P 0.428571 0.888889
9 KD0 0.418182 0.75
10 LG6 0.415094 0.75
11 6PG 0.415094 0.75
12 TX4 0.411765 0.673077
13 R5P 0.411765 0.727273
14 R52 0.411765 0.727273
15 LXP 0.408163 0.711111
16 DX5 0.408163 0.711111
17 LX1 0.408163 0.688889
18 A5P 0.408163 0.711111
19 I22 0.4 0.733333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1G7V; Ligand: PAI; Similar sites found with APoc: 8
This union binding pocket(no: 1) in the query (biounit: 1g7v.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 4CNO 9PY None
2 5UXM PEP 1.40845
3 1Y9G FRU 2.7027
4 4IV9 TSR 3.87324
5 1OF8 PEP 7.74648
6 3ZVS MLI 9.375
7 3TFC PEP 44.3662
8 1RZM PEP 49.6479
Pocket No.: 2; Query (leader) PDB : 1G7V; Ligand: PAI; 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: 1g7v.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1G7V; Ligand: PAI; 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: 1g7v.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1G7V; Ligand: PAI; 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: 1g7v.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1G7V; Ligand: PAI; 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: 1g7v.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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