Receptor
PDB id Resolution Class Description Source Keywords
1P42 2 Å EC: 3.5.1.- CRYSTAL STRUCTURE OF AQUIFEX AEOLICUS LPXC DEACETYLASE (ZINC FORM) AQUIFEX AEOLICUS ALPHA+BETA FOLD HYDROPHOBIC TUNNEL HYDROLASE
Ref.: CRYSTAL STRUCTURE OF LPXC, A ZINC-DEPENDENT DEACETY ESSENTIAL FOR ENDOTOXIN BIOSYNTHESIS PROC.NATL.ACAD.SCI.USA V. 100 8146 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MYR A:601;
B:602;
Valid;
Valid;
none;
none;
submit data
228.371 C14 H28 O2 CCCCC...
ZN A:501;
A:502;
A:503;
A:504;
B:505;
B:506;
B:507;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
submit data
65.409 Zn [Zn+2...
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 (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: MYR; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 EW8 1 1
3 TDA 1 1
4 F15 1 1
5 PLM 1 1
6 STE 1 1
7 X90 1 1
8 DAO 1 1
9 KNA 1 1
10 DCR 1 1
11 F23 1 1
12 11A 1 1
13 DKA 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 ELA 0.71875 0.954545
20 OLA 0.71875 0.954545
21 NER 0.71875 0.954545
22 VCA 0.666667 0.954545
23 PAM 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EIC 0.538462 0.913043
35 EOD 0.538462 0.7
36 D0G 0.5 0.954545
37 BMJ 0.5 0.954545
38 BNV 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 HXD 0.459459 0.807692
43 56S 0.459459 0.653846
44 ODT 0.452381 0.782609
45 3X1 0.444444 0.818182
46 LNL 0.44186 0.826087
47 9J6 0.441176 0.666667
48 OOA 0.441176 0.76
49 CUY 0.435897 0.68
50 6UL 0.435897 0.68
51 CNS 0.435897 0.68
52 5UF 0.432432 0.807692
53 243 0.428571 0.807692
54 1QW 0.418605 0.606061
55 GYM 0.418605 0.606061
56 O8N 0.413793 0.75
57 1DO 0.413793 0.75
58 PL3 0.413793 0.75
59 OC9 0.413793 0.75
60 DE1 0.413793 0.75
61 F09 0.413793 0.75
62 T25 0.403846 0.677419
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
APoc FAQ
Feedback