Receptor
PDB id Resolution Class Description Source Keywords
5LE1 1.4 Å EC: 7.-.-.- VIM-2 METALLO-BETA-LACTAMASE IN COMPLEX WITH 2-(2-CHLORO-6- FLUOROBENZYL)-3-OXOISOINDOLINE-4-CARBOXYLIC ACID (COMPOUND PSEUDOMONAS AERUGINOSA METALLO-BETA-LACTAMASE INHIBITOR COMPLEX ANTIBIOTIC RESISHYDROLASE
Ref.: NMR-FILTERED VIRTUAL SCREENING LEADS TO NON-METAL C METALLO-BETA-LACTAMASE INHIBITORS. CHEM SCI V. 8 928 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMT A:504;
Invalid;
none;
submit data
46.025 C H2 O2 C(=O)...
GOL A:506;
A:505;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
ZN A:502;
A:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
6UW A:503;
Valid;
none;
ic50 = 10.6 uM
319.715 C16 H11 Cl F N O3 c1cc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LE1 1.4 Å EC: 7.-.-.- VIM-2 METALLO-BETA-LACTAMASE IN COMPLEX WITH 2-(2-CHLORO-6- FLUOROBENZYL)-3-OXOISOINDOLINE-4-CARBOXYLIC ACID (COMPOUND PSEUDOMONAS AERUGINOSA METALLO-BETA-LACTAMASE INHIBITOR COMPLEX ANTIBIOTIC RESISHYDROLASE
Ref.: NMR-FILTERED VIRTUAL SCREENING LEADS TO NON-METAL C METALLO-BETA-LACTAMASE INHIBITORS. CHEM SCI V. 8 928 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 250 families.
1 5LE1 ic50 = 10.6 uM 6UW C16 H11 Cl F N O3 c1cc2c(c(c....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 5N4T ic50 = 1.06 uM R59 C15 H18 N2 O3 S C[C@H](CS)....
2 5FQC ic50 = 0.003 uM OK3 C17 H18 B N2 O6 B1([C@H](C....
3 5NI0 ic50 = 1.89 uM 8XW C14 H21 O4 P S CC(=O)SC[C....
4 5NHZ ic50 = 4.7 uM 8XZ C13 H19 O4 P S CC(=O)SC[C....
5 2WHG - FLC C6 H5 O7 C(C(=O)[O-....
6 5LCA ic50 = 32.8 uM B06 C16 H10 F3 N O3 c1cc(cc(c1....
7 5LSC ic50 = 20 uM 752 C18 H13 N5 O3 S2 c1ccc(c(c1....
8 5ACW Kd = 145 uM RHU C4 H4 F3 N3 S Cn1c(nnc1S....
9 5LM6 ic50 = 7.7 uM H32 C15 H10 F N O4 c1cc2c(c(c....
10 5LCH ic50 = 20.3 uM 6TU C19 H17 N O4 COc1cccc(c....
11 2YZ3 Ki = 220 nM M5P C12 H16 O2 S c1ccc(cc1)....
12 5MM9 ic50 = 0.38 uM 8SH C15 H25 O3 P S CCOP(=O)([....
13 5ACX Kd = 9 uM WL3 C14 H9 F O3 c1ccc(c(c1....
14 5LCF ic50 = 17.8 uM 6TJ C15 H11 N O3 c1ccc(cc1)....
15 5N4S ic50 = 0.055 uM R38 C15 H18 N2 O3 S C[C@H](CS)....
16 5N55 Kd = 1.03 uM 8NN C21 H16 Cl N3 O4 c1ccc2c(c1....
17 5N58 Kd = 0.8 uM 93W C21 H16 Cl N3 O4 c1ccc2c(c1....
18 5LE1 ic50 = 10.6 uM 6UW C16 H11 Cl F N O3 c1cc2c(c(c....
50% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1HLK Ki = 10 uM 113 C15 H14 O8 C[C@H]1CC2....
2 1KR3 Ki = 10 uM 113 C15 H14 O8 C[C@H]1CC2....
3 5N4T ic50 = 1.06 uM R59 C15 H18 N2 O3 S C[C@H](CS)....
4 5FQC ic50 = 0.003 uM OK3 C17 H18 B N2 O6 B1([C@H](C....
5 5NI0 ic50 = 1.89 uM 8XW C14 H21 O4 P S CC(=O)SC[C....
6 5NHZ ic50 = 4.7 uM 8XZ C13 H19 O4 P S CC(=O)SC[C....
7 2WHG - FLC C6 H5 O7 C(C(=O)[O-....
8 5LCA ic50 = 32.8 uM B06 C16 H10 F3 N O3 c1cc(cc(c1....
9 5LSC ic50 = 20 uM 752 C18 H13 N5 O3 S2 c1ccc(c(c1....
10 5ACW Kd = 145 uM RHU C4 H4 F3 N3 S Cn1c(nnc1S....
11 5LM6 ic50 = 7.7 uM H32 C15 H10 F N O4 c1cc2c(c(c....
12 5LCH ic50 = 20.3 uM 6TU C19 H17 N O4 COc1cccc(c....
13 2YZ3 Ki = 220 nM M5P C12 H16 O2 S c1ccc(cc1)....
14 5MM9 ic50 = 0.38 uM 8SH C15 H25 O3 P S CCOP(=O)([....
15 5ACX Kd = 9 uM WL3 C14 H9 F O3 c1ccc(c(c1....
16 5LCF ic50 = 17.8 uM 6TJ C15 H11 N O3 c1ccc(cc1)....
17 5N4S ic50 = 0.055 uM R38 C15 H18 N2 O3 S C[C@H](CS)....
18 1MQO - CIT C6 H8 O7 C(C(=O)O)C....
19 5FQB ic50 = 0.3 uM OK3 C17 H18 B N2 O6 B1([C@H](C....
20 4TYT ic50 = 0.02 uM S3C C9 H5 Cl3 O2 S c1cc(c(c(c....
21 5N55 Kd = 1.03 uM 8NN C21 H16 Cl N3 O4 c1ccc2c(c1....
22 5N58 Kd = 0.8 uM 93W C21 H16 Cl N3 O4 c1ccc2c(c1....
23 5LE1 ic50 = 10.6 uM 6UW C16 H11 Cl F N O3 c1cc2c(c(c....
24 1JJT ic50 = 0.009 uM BDS C20 H18 O8 c1cc2c(cc1....
25 5EV8 - 3R9 C7 H11 N O2 S3 C1[C@@H](N....
26 3WXC - C93 C13 H15 N O5 c1cc(c(c(c....
27 2DOO ic50 = 0.7 uM C4H C19 H27 N3 O3 S2 CN(C)c1ccc....
28 4F6Z - FLC C6 H5 O7 C(C(=O)[O-....
29 1DD6 - MCI C19 H19 N5 O3 S2 c1ccc(cc1)....
30 5EWA Ki = 15 uM 9BZ C9 H15 N O2 S3 CC1([C@H](....
31 1JJE ic50 = 0.0037 uM BYS C19 H18 O6 c1ccc(cc1)....
32 4UAM - FLC C6 H5 O7 C(C(=O)[O-....
33 1M2X Ki ~ 85 uM MCO C9 H15 N O3 S C[C@H](CS)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 6UW; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 6UW 1 1
2 6TJ 0.402778 0.770833
3 H32 0.4 0.803922
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LE1; Ligand: 6UW; Similar sites found: 37
This union binding pocket(no: 1) in the query (biounit: 5le1.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KFC 61X 0.02169 0.41197 1.97628
2 3OJI PYV 0.01577 0.41449 2.1164
3 4C0R GDS 0.02432 0.40115 2.41935
4 4TXJ THM 0.04758 0.40104 2.63158
5 5X8G S0N 0.01138 0.45158 3.00752
6 3L9W GSH 0.04407 0.40873 3.00752
7 3L9W AMP 0.04817 0.40873 3.00752
8 3VC1 SAH 0.02203 0.4065 3.38346
9 2R5C C6P 0.02037 0.40553 3.7594
10 2R5E QLP 0.02103 0.40515 3.7594
11 5DV2 C5P 0.02252 0.40733 4.13534
12 1UZH CAP 0.02439 0.40003 4.13534
13 3JRS A8S 0.01417 0.408 4.32692
14 2AQX ATP 0.0157 0.41219 4.51128
15 3V2U GLA 0.006798 0.42788 4.88722
16 4OIC A8S 0.009223 0.4091 5.6391
17 1EOC 4NC 0.01819 0.40315 5.80913
18 3IR1 MET 0.01448 0.40445 6.12245
19 4DS8 A8S 0.006348 0.41641 6.76692
20 5JO1 6LM 0.01248 0.40882 6.76692
21 4ETZ C2E 0.01231 0.40426 7.07071
22 3EYA FAD 0.02315 0.43198 7.14286
23 5L13 6ZE 0.02877 0.42468 7.89474
24 2VVT I24 0.02787 0.41191 8.64662
25 4JE5 PLP 0.01446 0.40989 8.64662
26 4JE5 PMP 0.01648 0.4063 8.64662
27 4M69 ANP 0.007429 0.43257 9.02256
28 4LJ3 C2E 0.01831 0.41236 9.77444
29 1GDE GLU PLP 0.02552 0.40082 10.5263
30 1RPJ ALL 0.007855 0.41179 13.5338
31 5HIP 61O 0.009874 0.42941 13.9098
32 1QAN SAH 0.01628 0.41609 13.9344
33 1DRJ RIP 0.009023 0.4011 14.6617
34 2A06 SMA 0.04572 0.40498 19.898
35 5EW0 3C7 0.00001509 0.49183 37.6068
36 2GKL PD2 0.00003503 0.54012 40.5286
37 4EXS X8Z 0.0000005029 0.641 49.6241
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