Receptor
PDB id Resolution Class Description Source Keywords
7CIC 1.78 Å EC: 3.5.1.- CRYSTAL STRUCTURE OF P.AERUGINOSA LPXC IN COMPLEX WITH INHIB PSEUDOMONAS AERUGINOSA PAO1 UDP-3-O-ACYL-N-ACETYLGLUCOSAMINE DEACETYLASE ENVA LPXC PSAERUGINOSA HYDROLASE
Ref.: FRAGMENT-BASED DISCOVERY OF NOVEL NON-HYDROXAMATE L INHIBITORS WITH ANTIBACTERIAL ACTIVITY. J.MED.CHEM. V. 63 14805 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:302;
B:302;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
FZ0 B:301;
A:301;
 Valid;
Valid;
 none;
none;
 ic50 = 54.9 uM
234.175 C9 H9 F3 N2 O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6MAE 1.8 Å EC: 3.5.1.- CHAIN A. UDP-3-O-[3-HYDROXYMYRISTOYL] N-ACETYLGLUCOSAMINE DE PA-LPXC COMPLEXED WITH (R)-3-((S)-3-(4-(CYCLOPROPYLETHYNYL)O XOOXAZOLIDIN-5-YL)-N-HYDROXY-2-METHYL-2-(METHYLSULFONYL)PR PSEUDOMONAS AERUGINOSA (STRAIN ATCC 1522644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 /ORGANISM_TAXID: 208964 LPXC HYDROLASE
Ref.: APPLICATION OF VIRTUAL SCREENING TO THE IDENTIFICAT NEW LPXC INHIBITOR CHEMOTYPES, OXAZOLIDINONE AND ISOXAZOLINE. J. MED. CHEM. V. 61 9360 2018
Members (28)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 3UHM ic50 = 3.6 nM RFN C17 H20 N2 O5 S C[C@@](CCN....
2 7CI4 ic50 = 8.97 uM FXU C12 H15 F3 N2 O4 S CS(=O)(=O)....
3 4LCH - 1WN C27 H23 N3 O5 C[C@](c1cc....
4 5U3B ic50 = 1.5 nM 7TD C16 H21 N3 O4 CC#CCOc1cc....
5 7CI9 ic50 = 20 nM FYL C21 H24 N4 O5 C[C@@H](c1....
6 7CI5 ic50 = 5.69 uM FXX C11 H11 F3 N2 O4 c1cc(cc(c1....
7 6MO5 ic50 = 0.3 nM JWP C22 H26 N2 O7 S CC(C)([C@@....
8 4J3D ic50 = 5.3 nM 1JS C23 H25 N3 O5 c1ccc(cc1)....
9 2VES - GVR C23 H20 N2 O4 S c1ccc2cc(c....
10 5DRR - 5EN C22 H19 F2 N3 O4 C[C@]([C@@....
11 4LCG - 1WM C26 H21 N3 O5 c1cc(ccc1C....
12 7CIC ic50 = 54.9 uM FZ0 C9 H9 F3 N2 O2 c1cc(cc(c1....
13 3P3E - 3P3 C21 H18 N2 O4 C[C@H]([C@....
14 6MO4 ic50 = 4.6 nM JWM C19 H22 N2 O6 S CC(C)([C@@....
15 5N8C - 8Q8 C27 H31 N5 O3 CC(C)([C@@....
16 7K99 - W4M C23 H27 N5 O3 S CS[C@@H](C....
17 5DRQ - 5EM C22 H22 N4 O3 CC(C)([C@@....
18 5U39 - C90 C24 H27 N3 O5 C[C@H]([C@....
19 3U1Y ic50 < 2.13 nM 03I C25 H34 N2 O6 S C[C@@](CCc....
20 7CIB - FYR C13 H10 O3 c1ccc(cc1)....
21 6MOO ic50 = 19 nM A5F C20 H23 N3 O4 CC(C)([C@@....
22 7CIE ic50 = 12.8 uM FZ6 C10 H11 F3 N2 O3 c1cc(cc(c1....
23 4LCF - 1WL C23 H19 N5 O3 c1cc(ccc1C....
24 7CID ic50 = 125 uM FZ3 C12 H13 Cl N2 c1cc(ccc1C....
25 7CI7 ic50 = 0.00603 uM FY9 C26 H32 N2 O5 S CS(=O)(=O)....
26 6MAE Kd = 0.065 nM JBA C19 H22 N2 O6 S C[C@@](C[C....
27 7K9A - W8P C23 H22 N6 O3 S CS[C@H](Cn....
28 6MOD ic50 = 0.71 nM JWV C19 H20 N2 O7 S COC1(CS(=O....
70% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 3UHM ic50 = 3.6 nM RFN C17 H20 N2 O5 S C[C@@](CCN....
2 7CI4 ic50 = 8.97 uM FXU C12 H15 F3 N2 O4 S CS(=O)(=O)....
3 4LCH - 1WN C27 H23 N3 O5 C[C@](c1cc....
4 5U3B ic50 = 1.5 nM 7TD C16 H21 N3 O4 CC#CCOc1cc....
5 7CI9 ic50 = 20 nM FYL C21 H24 N4 O5 C[C@@H](c1....
6 7CI5 ic50 = 5.69 uM FXX C11 H11 F3 N2 O4 c1cc(cc(c1....
7 6MO5 ic50 = 0.3 nM JWP C22 H26 N2 O7 S CC(C)([C@@....
8 4J3D ic50 = 5.3 nM 1JS C23 H25 N3 O5 c1ccc(cc1)....
9 2VES - GVR C23 H20 N2 O4 S c1ccc2cc(c....
10 5DRR - 5EN C22 H19 F2 N3 O4 C[C@]([C@@....
11 4LCG - 1WM C26 H21 N3 O5 c1cc(ccc1C....
12 7CIC ic50 = 54.9 uM FZ0 C9 H9 F3 N2 O2 c1cc(cc(c1....
13 3P3E - 3P3 C21 H18 N2 O4 C[C@H]([C@....
14 6MO4 ic50 = 4.6 nM JWM C19 H22 N2 O6 S CC(C)([C@@....
15 5N8C - 8Q8 C27 H31 N5 O3 CC(C)([C@@....
16 7K99 - W4M C23 H27 N5 O3 S CS[C@@H](C....
17 5DRQ - 5EM C22 H22 N4 O3 CC(C)([C@@....
18 5U39 - C90 C24 H27 N3 O5 C[C@H]([C@....
19 3U1Y ic50 < 2.13 nM 03I C25 H34 N2 O6 S C[C@@](CCc....
20 7CIB - FYR C13 H10 O3 c1ccc(cc1)....
21 6MOO ic50 = 19 nM A5F C20 H23 N3 O4 CC(C)([C@@....
22 7CIE ic50 = 12.8 uM FZ6 C10 H11 F3 N2 O3 c1cc(cc(c1....
23 4LCF - 1WL C23 H19 N5 O3 c1cc(ccc1C....
24 7CID ic50 = 125 uM FZ3 C12 H13 Cl N2 c1cc(ccc1C....
25 7CI7 ic50 = 0.00603 uM FY9 C26 H32 N2 O5 S CS(=O)(=O)....
26 6MAE Kd = 0.065 nM JBA C19 H22 N2 O6 S C[C@@](C[C....
27 7K9A - W8P C23 H22 N6 O3 S CS[C@H](Cn....
28 6MOD ic50 = 0.71 nM JWV C19 H20 N2 O7 S COC1(CS(=O....
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....
50% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3UHM ic50 = 3.6 nM RFN C17 H20 N2 O5 S C[C@@](CCN....
2 7CI4 ic50 = 8.97 uM FXU C12 H15 F3 N2 O4 S CS(=O)(=O)....
3 4LCH - 1WN C27 H23 N3 O5 C[C@](c1cc....
4 5U3B ic50 = 1.5 nM 7TD C16 H21 N3 O4 CC#CCOc1cc....
5 7CI9 ic50 = 20 nM FYL C21 H24 N4 O5 C[C@@H](c1....
6 7CI5 ic50 = 5.69 uM FXX C11 H11 F3 N2 O4 c1cc(cc(c1....
7 6MO5 ic50 = 0.3 nM JWP C22 H26 N2 O7 S CC(C)([C@@....
8 4J3D ic50 = 5.3 nM 1JS C23 H25 N3 O5 c1ccc(cc1)....
9 2VES - GVR C23 H20 N2 O4 S c1ccc2cc(c....
10 5DRR - 5EN C22 H19 F2 N3 O4 C[C@]([C@@....
11 4LCG - 1WM C26 H21 N3 O5 c1cc(ccc1C....
12 7CIC ic50 = 54.9 uM FZ0 C9 H9 F3 N2 O2 c1cc(cc(c1....
13 3P3E - 3P3 C21 H18 N2 O4 C[C@H]([C@....
14 6MO4 ic50 = 4.6 nM JWM C19 H22 N2 O6 S CC(C)([C@@....
15 5N8C - 8Q8 C27 H31 N5 O3 CC(C)([C@@....
16 7K99 - W4M C23 H27 N5 O3 S CS[C@@H](C....
17 5DRQ - 5EM C22 H22 N4 O3 CC(C)([C@@....
18 5U39 - C90 C24 H27 N3 O5 C[C@H]([C@....
19 3U1Y ic50 < 2.13 nM 03I C25 H34 N2 O6 S C[C@@](CCc....
20 7CIB - FYR C13 H10 O3 c1ccc(cc1)....
21 6MOO ic50 = 19 nM A5F C20 H23 N3 O4 CC(C)([C@@....
22 7CIE ic50 = 12.8 uM FZ6 C10 H11 F3 N2 O3 c1cc(cc(c1....
23 4LCF - 1WL C23 H19 N5 O3 c1cc(ccc1C....
24 7CID ic50 = 125 uM FZ3 C12 H13 Cl N2 c1cc(ccc1C....
25 7CI7 ic50 = 0.00603 uM FY9 C26 H32 N2 O5 S CS(=O)(=O)....
26 6MAE Kd = 0.065 nM JBA C19 H22 N2 O6 S C[C@@](C[C....
27 7K9A - W8P C23 H22 N6 O3 S CS[C@H](Cn....
28 6MOD ic50 = 0.71 nM JWV C19 H20 N2 O7 S COC1(CS(=O....
29 5DRP - 5EP C23 H23 N3 O3 CC[C@H](C)....
30 4U3D - 3BX C26 H30 N2 O5 c1cc(ccc1C....
31 5U86 - 81V C25 H27 F2 N3 O5 C[C@]([C@@....
32 4U3B - 3BW C19 H20 Cl N O4 S c1cc(ccc1O....
33 5DRO - ZH2 C21 H19 N3 O4 C[C@H]([C@....
34 2J65 - MYR C14 H28 O2 CCCCCCCCCC....
35 3P3C - 3P3 C21 H18 N2 O4 C[C@H]([C@....
36 1P42 - MYR C14 H28 O2 CCCCCCCCCC....
37 3P76 - P76 C24 H27 N3 O4 C[C@H]([C@....
38 2O3Z Kd = 2 uM AI7 C14 H20 O3 CCCCCCCOc1....
39 3NZK Ki = 0.54 nM C90 C24 H27 N3 O5 C[C@H]([C@....
40 4MQY - UKW C13 H12 N2 O4 C[C@H]([C@....
41 4IS9 - LTF C15 H20 N2 O5 CCCc1cc(cc....
42 3PS1 - UKW C13 H12 N2 O4 C[C@H]([C@....
43 4ISA - GVR C23 H20 N2 O4 S c1ccc2cc(c....
44 3P3G Ki = 0.18 nM 3P3 C21 H18 N2 O4 C[C@H]([C@....
45 3PS2 - UKW C13 H12 N2 O4 C[C@H]([C@....
46 3PS3 - L53 C21 H17 N3 O4 C[C@@H]([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FZ0; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 FZ0 1 1
2 FZ6 0.607143 0.833333
3 FXX 0.566667 0.8125
4 FXU 0.539683 0.615385
5 OJ2 0.478261 0.625
Similar Ligands (3D)
Ligand no: 1; Ligand: FZ0; Similar ligands found: 174
No: Ligand Similarity coefficient
1 1FE 0.9460
2 VFG 0.9356
3 CSN 0.9336
4 657 0.9256
5 4UM 0.9245
6 VFM 0.9240
7 MZM 0.9238
8 U7E 0.9228
9 MKN 0.9179
10 49P 0.9179
11 EZL 0.9171
12 FUJ 0.9156
13 UN3 0.9141
14 D25 0.9139
15 5TZ 0.9138
16 8V8 0.9133
17 VFJ 0.9103
18 7FU 0.9097
19 D26 0.9097
20 MS0 0.9089
21 HHB 0.9083
22 YI6 0.9079
23 1OT 0.9056
24 K7H 0.9036
25 LRW 0.9018
26 D1G 0.9017
27 52F 0.9015
28 J38 0.9008
29 VGS 0.9005
30 EUH 0.8999
31 NPS 0.8998
32 AJG 0.8997
33 LEL 0.8994
34 EZ1 0.8991
35 4NP 0.8990
36 OKM 0.8987
37 CT0 0.8983
38 NPX 0.8981
39 VM1 0.8980
40 2LW 0.8979
41 MUX 0.8971
42 8CC 0.8963
43 5F8 0.8958
44 A6W 0.8945
45 4NS 0.8941
46 SNJ 0.8940
47 7KE 0.8934
48 SYD 0.8931
49 ET0 0.8928
50 EV2 0.8909
51 TBJ 0.8909
52 S0E 0.8907
53 K48 0.8900
54 S1D 0.8894
55 GHQ 0.8876
56 0K7 0.8873
57 HH6 0.8873
58 5TO 0.8868
59 5FL 0.8867
60 JCZ 0.8866
61 VBC 0.8860
62 LR8 0.8860
63 RF2 0.8854
64 P7V 0.8852
65 SQG 0.8841
66 6FG 0.8839
67 3SU 0.8835
68 S62 0.8834
69 DBE 0.8834
70 0F3 0.8830
71 JSX 0.8828
72 TEF 0.8828
73 3C5 0.8823
74 5KN 0.8819
75 AJ1 0.8817
76 7MW 0.8812
77 6C5 0.8812
78 KLV 0.8810
79 G6Q 0.8805
80 6DH 0.8804
81 NKI 0.8804
82 3CX 0.8803
83 Q8G 0.8801
84 NK5 0.8798
85 RGK 0.8798
86 0LO 0.8795
87 5GT 0.8792
88 LIG 0.8792
89 5WK 0.8783
90 20D 0.8782
91 Q8D 0.8779
92 U4J 0.8779
93 0DF 0.8778
94 DFL 0.8778
95 PUE 0.8769
96 G14 0.8767
97 1V4 0.8766
98 1V1 0.8764
99 6C8 0.8756
100 IN2 0.8754
101 MGB 0.8751
102 4MB 0.8750
103 57U 0.8748
104 IQ5 0.8742
105 MMJ 0.8741
106 A9B 0.8738
107 0UL 0.8737
108 SSY 0.8731
109 JGY 0.8728
110 1HR 0.8725
111 0OY 0.8722
112 SX2 0.8720
113 TXW 0.8720
114 27K 0.8715
115 2P3 0.8710
116 2O8 0.8706
117 25F 0.8705
118 AED 0.8704
119 A7H 0.8702
120 EPE 0.8698
121 463 0.8697
122 P93 0.8694
123 LNN 0.8693
124 TFQ 0.8688
125 4FF 0.8686
126 60L 0.8684
127 PUW 0.8683
128 BSU 0.8682
129 2J3 0.8673
130 AZY 0.8670
131 39Z 0.8668
132 FCW 0.8667
133 B15 0.8665
134 YZ9 0.8665
135 20N 0.8662
136 3F4 0.8659
137 CX4 0.8659
138 L1T 0.8658
139 0SX 0.8657
140 V2Z 0.8655
141 KWQ 0.8654
142 N4E 0.8650
143 M28 0.8647
144 0LA 0.8643
145 5ZM 0.8641
146 4EU 0.8639
147 2D2 0.8636
148 SAZ 0.8635
149 2JX 0.8632
150 6DQ 0.8629
151 SZ5 0.8628
152 WV7 0.8622
153 HMZ 0.8621
154 S45 0.8613
155 SO7 0.8612
156 6C4 0.8607
157 M4N 0.8606
158 B1J 0.8605
159 PA5 0.8604
160 6PG 0.8602
161 ZZA 0.8602
162 ALA PHE 0.8588
163 RES 0.8579
164 6MW 0.8574
165 PQZ 0.8572
166 0NX 0.8565
167 S6P 0.8559
168 AGP 0.8555
169 RYJ 0.8545
170 LHY 0.8544
171 BFL 0.8541
172 1HP 0.8536
173 9AG 0.8532
174 CH5 0.8528
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6MAE; Ligand: JBA; 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: 6mae.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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