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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AI7 A:301;
B:301;
Valid;
Valid;
none;
none;
Kd = 2 uM
236.307 C14 H20 O3 CCCCC...
CL A:601;
Invalid;
none;
submit data
35.453 Cl [Cl-]
SO4 A:401;
B:401;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
ZN A:501;
A:502;
B:503;
B:504;
B:506;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
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: AI7; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 AI7 1 1
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: 104
This union binding pocket(no: 1) in the query (biounit: 2o3z.bio3) has 33 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 5NNT DPV None
3 1MAI I3P None
4 5T96 79J 1.47601
5 4CSD MFU 1.84502
6 1TLC DGP 1.88679
7 1SYN UMP 1.88679
8 1AXW UMP 1.88679
9 5U83 ZN8 1.88679
10 4ISK UMP 1.89394
11 1ZPR UMP 1.89394
12 5HGZ MLA 2.05761
13 5M90 JIF 2.21402
14 2CUN 3PG 2.21402
15 2CJA ATP 2.21402
16 2FN1 PYR 2.58303
17 3A16 PXO 2.58303
18 5GNX BGC 2.58303
19 4AF5 CIT 2.63158
20 2BIF BOG 2.95203
21 4FBL SPD 2.95203
22 3V1S 0LH 2.95203
23 5NCB JZ3 2.95203
24 5KAX RHQ 3.01205
25 3IT7 TLA 3.2967
26 3FXU TSU 3.32103
27 6FLZ MMA 3.47222
28 5YRI GLC GLC 3.52113
29 5YRF GLC GLC 3.52113
30 5YRJ BGC GLC 3.52113
31 5YRG BGC GLC 3.52113
32 4Z2S NDG 3.52113
33 4Z2S NAG 3.52113
34 2OFE NAG 3.52113
35 4URN NOV 3.55556
36 3P9T TCL 3.65297
37 2Z9I GLY ALA THR VAL 3.69004
38 4K30 NLG 3.75
39 3KO0 TFP 3.9604
40 3KP6 SAL 3.97351
41 3E7S AT2 4.42804
42 3R75 PYR 4.42804
43 4URS C2E 4.78723
44 4ZM4 PLP 4.79705
45 4FAI PBD 4.79705
46 5OKT 9XK 4.79705
47 2GWH PCI 5.16605
48 5OSW DIU 5.16605
49 3B9Z CO2 5.16605
50 4LOO SB4 5.16605
51 1MFI FHC 5.26316
52 4WGF HX2 5.36585
53 5HWK BEZ 5.41667
54 4ARE FLC 5.53506
55 5XQL C2E 5.53506
56 1EWK GLU 5.53506
57 6F7X MFU 5.55556
58 1XXR MAN 5.59006
59 3QDW NDG 5.59441
60 3QDX CBS 5.59441
61 3QDY CBS 5.59441
62 3QDU CBS CBS 5.59441
63 3QDV NDG 5.59441
64 2NU5 NAG 5.7377
65 2HYR BGC GLC 5.7377
66 2GUC MAN 5.7377
67 2NUO BGC 5.7377
68 2GUD BMA 5.7377
69 2GUD MAN 5.7377
70 2HYQ MAN MAN 5.7377
71 3KL3 GCU 6.27306
72 5H3A UMP 6.27306
73 1Y2W NAG 6.33803
74 1J3I UMP 6.40244
75 2VDF OCT 6.71937
76 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 7.01107
77 6E1Q CFA 7.01107
78 3E70 GDP 7.01107
79 5TG5 JW8 7.34694
80 4IA6 EIC 7.38007
81 1I7Q PYR 7.38007
82 5J75 6GQ 7.95455
83 3GD8 GOL 8.07175
84 5XQW 8EU 8.53081
85 1F9V ADP 8.85609
86 4RJD TFP 9.09091
87 3ZJX BOG 9.22509
88 5WHU SIA GAL 9.39597
89 3HRD NIO 10.3321
90 1SM4 FAD 11.0701
91 1GAW FAD 11.4391
92 1WZ1 DNS 11.5044
93 5EXA 5SO 11.7391
94 2AAZ UMP 11.8081
95 1Y7P RIP 14.3498
96 6CGN DA 14.7601
97 5MWE TCE 15.7143
98 2Y69 CHD 18.75
99 5ZCO CHD 27.6596
100 5Z84 CHD 27.6596
101 4BKS X6C 34.0206
102 4W9F 3JU 34.0206
103 4W9H 3JF 34.0206
104 4B9K TG0 34.0206
Pocket No.: 2; Query (leader) PDB : 2O3Z; Ligand: AI7; Similar sites found with APoc: 42
This union binding pocket(no: 2) in the query (biounit: 2o3z.bio1) has 68 residues
No: Leader PDB Ligand Sequence Similarity
1 3VY6 BGC BGC None
2 4UAI 3GG None
3 1FLJ GSH 1.53846
4 1PS6 4TP 1.84502
5 3FEI CTM 1.87266
6 2P54 735 1.87266
7 2XOC ADP 1.91571
8 1EQ2 ADQ 2.58303
9 4BLW AMP 2.95203
10 4L1F COS 2.95203
11 1RX0 2MC 2.95203
12 1M0W ANP 3.25866
13 4LIK CIT 4.05904
14 1IZC PYR 4.05904
15 5WAN URA 4.05904
16 2CYB TYR 4.42804
17 5MBC FMN 4.42804
18 5OES ADP 4.42804
19 6CS8 F9Y 4.42804
20 3I6B KDO 4.44444
21 5URY PAM 4.79452
22 5OCQ CIT 4.79705
23 1MJT ITU 5.16605
24 5F1H 5U6 5.69106
25 3GFZ FMN 5.90406
26 1X0P FAD 6.29371
27 5OVX AY5 7.01107
28 3X01 AMP 7.38007
29 3R9C ECL 7.38007
30 3HYW DCQ 7.74908
31 5Z5I XYP 7.74908
32 2HZY DHJ 8.85609
33 3CF6 SP1 9.5941
34 3MYZ TFX 10
35 5CHR 4NC 10.219
36 2IYG FMN 10.4839
37 1YRX FMN 10.7438
38 6C0B MLI 11.8081
39 4S15 4D8 12.8906
40 1XTT U5P 12.963
41 5W10 CMP 17.9487
42 1HBK MYR 19.1011
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: 25
This union binding pocket(no: 4) in the query (biounit: 2o3z.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 5G6U YJM 1.91571
2 4CP8 MLI 2.21402
3 4XWM CBI 2.58303
4 4WCX ALA 2.91667
5 1NJJ GET 2.95203
6 2VHL GLP 2.95203
7 4ZX2 4TE 4.42804
8 4J6O CIT 4.92424
9 1Q11 TYE 5.16605
10 2WG9 OCA 5.38462
11 4KVL PLM 5.53506
12 2PNZ 5GP 5.53506
13 5H3A D16 6.27306
14 2ICK DMA 6.43777
15 1B4N GUA 7.01107
16 2CYC TYR 7.38007
17 5NBW 8SK 8.41121
18 5W7B MYR 8.51064
19 6D5L FW7 12.5749
20 6D5J FV4 12.5749
21 6D5V FVY 12.5749
22 6D5M FW4 12.5749
23 6D5E FVG 12.5749
24 6D5H FV7 12.5749
25 5LWY OLB 17.757
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: 2
This union binding pocket(no: 6) in the query (biounit: 2o3z.bio4) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 6D59 FVJ 12.5749
2 6D55 FWA 12.5749
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