Receptor
PDB id Resolution Class Description Source Keywords
3P3G 1.65 Å EC: 3.5.1.33 CRYSTAL STRUCTURE OF THE ESCHERICHIA COLI LPXC/LPC-009 COMPL ESCHERICHIA COLI LIPID A BIOSYNTHESIS LIPID A SYNTHESIS LPXC BAAB SANDWICHHYDROLASE DEACETYLATION ANTIBIOTIC ACYL UDP-GLCNAC HYDRLPC-009
Ref.: SPECIES-SPECIFIC AND INHIBITOR-DEPENDENT CONFORMATI LPXC: IMPLICATIONS FOR ANTIBIOTIC DESIGN. CHEM.BIOL. V. 18 38 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3P3 A:401;
Valid;
none;
Ki = 0.18 nM
362.379 C21 H18 N2 O4 C[C@H...
DMS A:701;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
SO4 A:501;
A:502;
A:504;
A:505;
A:506;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
UKW A:801;
Valid;
none;
submit data
260.245 C13 H12 N2 O4 C[C@H...
ZN A:301;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3P3G 1.65 Å EC: 3.5.1.33 CRYSTAL STRUCTURE OF THE ESCHERICHIA COLI LPXC/LPC-009 COMPL ESCHERICHIA COLI LIPID A BIOSYNTHESIS LIPID A SYNTHESIS LPXC BAAB SANDWICHHYDROLASE DEACETYLATION ANTIBIOTIC ACYL UDP-GLCNAC HYDRLPC-009
Ref.: SPECIES-SPECIFIC AND INHIBITOR-DEPENDENT CONFORMATI LPXC: IMPLICATIONS FOR ANTIBIOTIC DESIGN. CHEM.BIOL. V. 18 38 2011
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3P3G Ki = 0.18 nM 3P3 C21 H18 N2 O4 C[C@H]([C@....
2 3PS2 - UKW C13 H12 N2 O4 C[C@H]([C@....
3 3PS3 - L53 C21 H17 N3 O4 C[C@@H]([C....
4 4MQY - UKW C13 H12 N2 O4 C[C@H]([C@....
5 4IS9 - LTF C15 H20 N2 O5 CCCc1cc(cc....
6 3PS1 - UKW C13 H12 N2 O4 C[C@H]([C@....
7 4ISA - GVR C23 H20 N2 O4 S c1ccc2cc(c....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 3UHM ic50 = 3.6 nM RFN C17 H20 N2 O5 S C[C@@](CCN....
2 4LCH - 1WN C27 H23 N3 O5 C[C@](c1cc....
3 5U3B ic50 = 1.5 nM 7TD C16 H21 N3 O4 CC#CCOc1cc....
4 4J3D ic50 = 4.4 nM 1JS C23 H25 N3 O5 c1ccc(cc1)....
5 2VES - GVR C23 H20 N2 O4 S c1ccc2cc(c....
6 5DRR - 5EN C22 H19 F2 N3 O4 C[C@]([C@@....
7 4LCG - 1WM C26 H21 N3 O5 c1cc(ccc1C....
8 3P3E - 3P3 C21 H18 N2 O4 C[C@H]([C@....
9 5N8C - 8Q8 C27 H31 N5 O3 CC(C)([C@@....
10 5DRQ - 5EM C22 H22 N4 O3 CC(C)([C@@....
11 5U39 - C90 C24 H27 N3 O5 C[C@H]([C@....
12 3U1Y ic50 = 2.13 nM 03I C25 H34 N2 O6 S C[C@@](CCc....
13 4LCF - 1WL C23 H19 N5 O3 c1cc(ccc1C....
14 3NZK Ki = 0.54 nM C90 C24 H27 N3 O5 C[C@H]([C@....
15 3P3G Ki = 0.18 nM 3P3 C21 H18 N2 O4 C[C@H]([C@....
16 3PS2 - UKW C13 H12 N2 O4 C[C@H]([C@....
17 3PS3 - L53 C21 H17 N3 O4 C[C@@H]([C....
18 4MQY - UKW C13 H12 N2 O4 C[C@H]([C@....
19 4IS9 - LTF C15 H20 N2 O5 CCCc1cc(cc....
20 3PS1 - UKW C13 H12 N2 O4 C[C@H]([C@....
21 4ISA - GVR C23 H20 N2 O4 S c1ccc2cc(c....
50% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3UHM ic50 = 3.6 nM RFN C17 H20 N2 O5 S C[C@@](CCN....
2 4LCH - 1WN C27 H23 N3 O5 C[C@](c1cc....
3 5U3B ic50 = 1.5 nM 7TD C16 H21 N3 O4 CC#CCOc1cc....
4 4J3D ic50 = 4.4 nM 1JS C23 H25 N3 O5 c1ccc(cc1)....
5 2VES - GVR C23 H20 N2 O4 S c1ccc2cc(c....
6 5DRR - 5EN C22 H19 F2 N3 O4 C[C@]([C@@....
7 4LCG - 1WM C26 H21 N3 O5 c1cc(ccc1C....
8 3P3E - 3P3 C21 H18 N2 O4 C[C@H]([C@....
9 5N8C - 8Q8 C27 H31 N5 O3 CC(C)([C@@....
10 5DRQ - 5EM C22 H22 N4 O3 CC(C)([C@@....
11 5U39 - C90 C24 H27 N3 O5 C[C@H]([C@....
12 3U1Y ic50 = 2.13 nM 03I C25 H34 N2 O6 S C[C@@](CCc....
13 4LCF - 1WL C23 H19 N5 O3 c1cc(ccc1C....
14 5DRP - 5EP C23 H23 N3 O3 CC[C@H](C)....
15 4U3D - 3BX C26 H30 N2 O5 c1cc(ccc1C....
16 5U86 - 81V C25 H27 F2 N3 O5 C[C@]([C@@....
17 4U3B - 3BW C19 H20 Cl N O4 S c1cc(ccc1O....
18 5DRO - ZH2 C21 H19 N3 O4 C[C@H]([C@....
19 2J65 - MYR C14 H28 O2 CCCCCCCCCC....
20 3P3C - 3P3 C21 H18 N2 O4 C[C@H]([C@....
21 1P42 - MYR C14 H28 O2 CCCCCCCCCC....
22 3P76 - P76 C24 H27 N3 O4 C[C@H]([C@....
23 2O3Z Kd = 2 uM AI7 C14 H20 O3 CCCCCCCOc1....
24 3NZK Ki = 0.54 nM C90 C24 H27 N3 O5 C[C@H]([C@....
25 3P3G Ki = 0.18 nM 3P3 C21 H18 N2 O4 C[C@H]([C@....
26 3PS2 - UKW C13 H12 N2 O4 C[C@H]([C@....
27 3PS3 - L53 C21 H17 N3 O4 C[C@@H]([C....
28 4MQY - UKW C13 H12 N2 O4 C[C@H]([C@....
29 4IS9 - LTF C15 H20 N2 O5 CCCc1cc(cc....
30 3PS1 - UKW C13 H12 N2 O4 C[C@H]([C@....
31 4ISA - GVR C23 H20 N2 O4 S c1ccc2cc(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3P3; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 3P3 1 1
2 ZH2 0.754098 0.913043
3 5EP 0.557143 0.75
4 L53 0.528571 0.791667
5 ZH4 0.513158 0.791667
6 C90 0.5 0.677419
7 1WM 0.487179 0.854167
8 5EM 0.465753 0.764706
9 5EN 0.435897 0.807692
10 P76 0.421687 0.666667
11 1WN 0.411765 0.84
12 UKW 0.405797 0.818182
13 1JS 0.4 0.696429
14 1WL 0.4 0.644068
Ligand no: 2; Ligand: UKW; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 UKW 1 1
2 L53 0.627119 0.863636
3 ZH4 0.552239 0.863636
4 ZH2 0.411765 0.75
5 3P3 0.405797 0.818182
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3P3G; Ligand: 3P3; 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: 3p3g.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3P3G; Ligand: UKW; 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: 3p3g.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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