Receptor
PDB id Resolution Class Description Source Keywords
5DRO 2.01 Å EC: 3.5.1.- STRUCTURE OF THE AQUIFEX AEOLICUS LPXC/LPC-011 COMPLEX AQUIFEX AEOLICUS (STRAIN VF5) LPXC INHIBITOR LIPID A GRAM-NEGATIVE BACTERIA HYDROLASE-INHIBITOR COMPLEX
Ref.: DRUG DESIGN FROM THE CRYPTIC INHIBITOR ENVELOPE. NAT COMMUN V. 7 10638 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZH2 B:402;
A:402;
Valid;
Valid;
none;
none;
submit data
377.393 C21 H19 N3 O4 C[C@H...
ZN A:401;
B:401;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
DMS B:404;
A:403;
Invalid;
Invalid;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
ACT B:403;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2O3Z 2.25 Å EC: 3.5.1.- X-RAY CRYSTAL STRUCTURE OF LPXC COMPLEXED WITH 3-HEPTYLOXYBE AQUIFEX AEOLICUS LIPID A BIOSYNTHESIS LIPID SYNTHESIS LPXC 3-HEPTYLOXYBENZHYDROLASE
Ref.: AMPHIPATHIC BENZOIC ACID DERIVATIVES: SYNTHESIS AND IN THE HYDROPHOBIC TUNNEL OF THE ZINC DEACETYLASE L BIOORG.MED.CHEM. V. 15 2617 2007
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 5DRP - 5EP C23 H23 N3 O3 CC[C@H](C)....
2 4U3D - 3BX C26 H30 N2 O5 c1cc(ccc1C....
3 5U86 - 81V C25 H27 F2 N3 O5 C[C@]([C@@....
4 4U3B - 3BW C19 H20 Cl N O4 S c1cc(ccc1O....
5 5DRO - ZH2 C21 H19 N3 O4 C[C@H]([C@....
6 2J65 - MYR C14 H28 O2 CCCCCCCCCC....
7 3P3C - 3P3 C21 H18 N2 O4 C[C@H]([C@....
8 1P42 - MYR C14 H28 O2 CCCCCCCCCC....
9 3P76 - P76 C24 H27 N3 O4 C[C@H]([C@....
10 2O3Z Kd = 2 uM AI7 C14 H20 O3 CCCCCCCOc1....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 5DRP - 5EP C23 H23 N3 O3 CC[C@H](C)....
2 4U3D - 3BX C26 H30 N2 O5 c1cc(ccc1C....
3 5U86 - 81V C25 H27 F2 N3 O5 C[C@]([C@@....
4 4U3B - 3BW C19 H20 Cl N O4 S c1cc(ccc1O....
5 5DRO - ZH2 C21 H19 N3 O4 C[C@H]([C@....
6 2J65 - MYR C14 H28 O2 CCCCCCCCCC....
7 3P3C - 3P3 C21 H18 N2 O4 C[C@H]([C@....
8 1P42 - MYR C14 H28 O2 CCCCCCCCCC....
9 3P76 - P76 C24 H27 N3 O4 C[C@H]([C@....
10 2O3Z Kd = 2 uM AI7 C14 H20 O3 CCCCCCCOc1....
50% Homology Family (36)
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 6MO5 ic50 = 0.3 nM JWP C22 H26 N2 O7 S CC(C)([C@@....
5 4J3D ic50 = 4.4 nM 1JS C23 H25 N3 O5 c1ccc(cc1)....
6 2VES - GVR C23 H20 N2 O4 S c1ccc2cc(c....
7 5DRR - 5EN C22 H19 F2 N3 O4 C[C@]([C@@....
8 4LCG - 1WM C26 H21 N3 O5 c1cc(ccc1C....
9 3P3E - 3P3 C21 H18 N2 O4 C[C@H]([C@....
10 6MO4 ic50 = 4.6 nM JWM C19 H22 N2 O6 S CC(C)([C@@....
11 5N8C - 8Q8 C27 H31 N5 O3 CC(C)([C@@....
12 5DRQ - 5EM C22 H22 N4 O3 CC(C)([C@@....
13 5U39 - C90 C24 H27 N3 O5 C[C@H]([C@....
14 3U1Y ic50 = 2.13 nM 03I C25 H34 N2 O6 S C[C@@](CCc....
15 6MOO ic50 = 19 nM A5F C20 H23 N3 O4 CC(C)([C@@....
16 4LCF - 1WL C23 H19 N5 O3 c1cc(ccc1C....
17 6MAE Kd = 0.065 nM JBA C19 H22 N2 O6 S C[C@@](C[C....
18 6MOD ic50 = 0.71 nM JWV C19 H20 N2 O7 S COC1(CS(=O....
19 5DRP - 5EP C23 H23 N3 O3 CC[C@H](C)....
20 4U3D - 3BX C26 H30 N2 O5 c1cc(ccc1C....
21 5U86 - 81V C25 H27 F2 N3 O5 C[C@]([C@@....
22 4U3B - 3BW C19 H20 Cl N O4 S c1cc(ccc1O....
23 5DRO - ZH2 C21 H19 N3 O4 C[C@H]([C@....
24 2J65 - MYR C14 H28 O2 CCCCCCCCCC....
25 3P3C - 3P3 C21 H18 N2 O4 C[C@H]([C@....
26 1P42 - MYR C14 H28 O2 CCCCCCCCCC....
27 3P76 - P76 C24 H27 N3 O4 C[C@H]([C@....
28 2O3Z Kd = 2 uM AI7 C14 H20 O3 CCCCCCCOc1....
29 3NZK Ki = 0.54 nM C90 C24 H27 N3 O5 C[C@H]([C@....
30 4MQY - UKW C13 H12 N2 O4 C[C@H]([C@....
31 4IS9 - LTF C15 H20 N2 O5 CCCc1cc(cc....
32 3PS1 - UKW C13 H12 N2 O4 C[C@H]([C@....
33 4ISA - GVR C23 H20 N2 O4 S c1ccc2cc(c....
34 3P3G Ki = 0.18 nM 3P3 C21 H18 N2 O4 C[C@H]([C@....
35 3PS2 - UKW C13 H12 N2 O4 C[C@H]([C@....
36 3PS3 - L53 C21 H17 N3 O4 C[C@@H]([C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ZH2; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 ZH2 1 1
2 3P3 0.754098 0.913043
3 5EP 0.741935 0.826923
4 L53 0.709677 0.875
5 1WM 0.642857 0.9375
6 5EM 0.630769 0.843137
7 5EN 0.585714 0.884615
8 1WN 0.545455 0.92
9 ZH4 0.540541 0.875
10 1WL 0.532468 0.711864
11 C90 0.506329 0.636364
12 2CW 0.5 0.843137
13 A5F 0.421687 0.661017
14 UKW 0.411765 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2O3Z; Ligand: AI7; 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: 2o3z.bio3) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2O3Z; Ligand: AI7; 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: 2o3z.bio1) has 68 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2O3Z; Ligand: AI7; 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: 2o3z.bio1) has 68 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2O3Z; Ligand: AI7; 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: 2o3z.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2O3Z; Ligand: AI7; 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: 2o3z.bio2) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2O3Z; Ligand: AI7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2o3z.bio4) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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