Receptor
PDB id Resolution Class Description Source Keywords
3QT6 2.05 Å EC: 4.1.1.33 CRYSTAL STRUCTURE OF STAPHYLOCOCCUS EPIDERMIDIS MEVALONATE D DECARBOXYLASE COMPLEXED WITH INHIBITOR DPGP STAPHYLOCOCCUS EPIDERMIDIS GHMP KINASE FAMILY LYASE-LYASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURES OF STAPHYLOCOCCUS EPIDERMIDIS ME DIPHOSPHATE DECARBOXYLASE BOUND TO INHIBITORY ANALO NEW INSIGHT INTO SUBSTRATE BINDING AND CATALYSIS. J.BIOL.CHEM. V. 286 23900 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2P0 A:328;
B:328;
Valid;
Valid;
none;
none;
Ki = 4.3 uM
333.126 C7 H13 N O10 P2 C1C[C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3QT6 2.05 Å EC: 4.1.1.33 CRYSTAL STRUCTURE OF STAPHYLOCOCCUS EPIDERMIDIS MEVALONATE D DECARBOXYLASE COMPLEXED WITH INHIBITOR DPGP STAPHYLOCOCCUS EPIDERMIDIS GHMP KINASE FAMILY LYASE-LYASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURES OF STAPHYLOCOCCUS EPIDERMIDIS ME DIPHOSPHATE DECARBOXYLASE BOUND TO INHIBITORY ANALO NEW INSIGHT INTO SUBSTRATE BINDING AND CATALYSIS. J.BIOL.CHEM. V. 286 23900 2011
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4DU8 - 2P0 C7 H13 N O10 P2 C1C[C@H](N....
2 4DPY - 2P0 C7 H13 N O10 P2 C1C[C@H](N....
3 4DPT - FM0 C6 H13 F O10 P2 C(CO[P@](=....
4 3QT6 Ki = 4.3 uM 2P0 C7 H13 N O10 P2 C1C[C@H](N....
5 4DPU - FM0 C6 H13 F O10 P2 C(CO[P@](=....
6 3QT7 Ki = 49 uM FM0 C6 H13 F O10 P2 C(CO[P@](=....
7 4DU7 - DP6 C6 H14 O10 P2 C[C@@](CCO....
8 3QT8 - FM0 C6 H13 F O10 P2 C(CO[P@](=....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4DU8 - 2P0 C7 H13 N O10 P2 C1C[C@H](N....
2 4DPY - 2P0 C7 H13 N O10 P2 C1C[C@H](N....
3 4DPT - FM0 C6 H13 F O10 P2 C(CO[P@](=....
4 3QT6 Ki = 4.3 uM 2P0 C7 H13 N O10 P2 C1C[C@H](N....
5 4DPU - FM0 C6 H13 F O10 P2 C(CO[P@](=....
6 3QT7 Ki = 49 uM FM0 C6 H13 F O10 P2 C(CO[P@](=....
7 4DU7 - DP6 C6 H14 O10 P2 C[C@@](CCO....
8 3QT8 - FM0 C6 H13 F O10 P2 C(CO[P@](=....
9 5V2L - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
10 6E2T - DP6 C6 H14 O10 P2 C[C@@](CCO....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4DU8 - 2P0 C7 H13 N O10 P2 C1C[C@H](N....
2 4DPY - 2P0 C7 H13 N O10 P2 C1C[C@H](N....
3 4DPT - FM0 C6 H13 F O10 P2 C(CO[P@](=....
4 3QT6 Ki = 4.3 uM 2P0 C7 H13 N O10 P2 C1C[C@H](N....
5 4DPU - FM0 C6 H13 F O10 P2 C(CO[P@](=....
6 3QT7 Ki = 49 uM FM0 C6 H13 F O10 P2 C(CO[P@](=....
7 4DU7 - DP6 C6 H14 O10 P2 C[C@@](CCO....
8 3QT8 - FM0 C6 H13 F O10 P2 C(CO[P@](=....
9 5GME - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
10 5GMD - AMP C10 H14 N5 O7 P c1nc(c2c(n....
11 6N0Z - DP6 C6 H14 O10 P2 C[C@@](CCO....
12 6N0X - PMV C6 H13 O7 P C[C@@](CCO....
13 6N0Y - DP6 C6 H14 O10 P2 C[C@@](CCO....
14 6E2V - DP6 C6 H14 O10 P2 C[C@@](CCO....
15 6E2W - DP6 C6 H14 O10 P2 C[C@@](CCO....
16 6E2U - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
17 6E2Y - DP6 C6 H14 O10 P2 C[C@@](CCO....
18 5V2L - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
19 6E2T - DP6 C6 H14 O10 P2 C[C@@](CCO....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2P0; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 2P0 1 1
2 GHE 0.5 0.724138
3 28T 0.446154 0.66129
Similar Ligands (3D)
Ligand no: 1; Ligand: 2P0; Similar ligands found: 2
No: Ligand Similarity coefficient
1 DP6 0.8803
2 K8Y 0.8705
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3QT6; Ligand: 2P0; 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: 3qt6.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3QT6; Ligand: 2P0; 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: 3qt6.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
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