Receptor
PDB id Resolution Class Description Source Keywords
5TG5 1.75 Å EC: 3.5.2.6 OXA-24/40 IN COMPLEX WITH BORONIC ACID BA8 ACINETOBACTER BAUMANNII INHIBITOR COMPLEX LACTAMASE OXA HYDROLASE-HYDROLASE INHICOMPLEX
Ref.: EXPLORING THE POTENTIAL OF BORONIC ACIDS AS INHIBIT OXA-24/40 BETA-LACTAMASE. PROTEIN SCI. V. 26 515 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:303;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
BCT A:306;
A:304;
A:305;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
61.017 C H O3 C(=O)...
JW8 A:301;
A:302;
Invalid;
Valid;
none;
none;
submit data
241.072 C9 H12 B N O4 S B(c1c...
MEE A:307;
Invalid;
none;
submit data
48.107 C H4 S CS
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TG5 1.75 Å EC: 3.5.2.6 OXA-24/40 IN COMPLEX WITH BORONIC ACID BA8 ACINETOBACTER BAUMANNII INHIBITOR COMPLEX LACTAMASE OXA HYDROLASE-HYDROLASE INHICOMPLEX
Ref.: EXPLORING THE POTENTIAL OF BORONIC ACIDS AS INHIBIT OXA-24/40 BETA-LACTAMASE. PROTEIN SCI. V. 26 515 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 40 families.
1 5TG5 - JW8 C9 H12 B N O4 S B(c1ccc(cc....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 4K0W - CIT C6 H8 O7 C(C(=O)O)C....
2 6N6T - FLC C6 H5 O7 C(C(=O)[O-....
3 4JF5 - FLC C6 H5 O7 C(C(=O)[O-....
4 5TG5 - JW8 C9 H12 B N O4 S B(c1ccc(cc....
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 5QAE ic50 = 130 uM Q4G C13 H9 F O2 c1cc(cc(c1....
2 5QAW ic50 = 110 uM TVC C17 H12 O2 c1ccc2cc(c....
3 5QAJ ic50 = 330 uM VBC C13 H11 N O2 c1cc(cc(c1....
4 5QB2 ic50 = 110 uM U3M C25 H16 N2 O2 c1cc2ccc(c....
5 5QAV ic50 = 36 uM L43 C14 H10 N4 O2 c1cc(cc(c1....
6 5QAK ic50 = 390 uM AV4 C15 H15 N O2 CN(C)c1ccc....
7 5QAS ic50 = 520 uM CVF C17 H17 N O3 CC(=O)NCCc....
8 5QAZ ic50 = 310 uM Q2S C15 H11 N O2 c1cc(cc(c1....
9 5QAP ic50 = 35 uM AV7 C15 H13 N O3 CC(=O)Nc1c....
10 5QB1 ic50 = 2.9 uM F1C C23 H20 N2 O4 CC(=O)Nc1c....
11 5QAU ic50 = 60 uM V7V C14 H10 N4 O2 c1cc(cc(c1....
12 5QAC ic50 = 150 uM U4J C14 H12 O3 COc1ccc(cc....
13 5DTT ic50 = 250 uM 5F5 C10 H7 N O2 S c1cc(cc(c1....
14 5QAR ic50 = 230 uM QIU C17 H17 N O3 CC(=O)NCCc....
15 5QAT ic50 = 250 uM T7O C16 H14 O4 CC(=O)OCc1....
16 5QAD ic50 = 130 uM WVV C13 H9 F O2 c1ccc(c(c1....
17 6P9C - 4J6 C15 H26 N4 O6 S2 C[C@@H]1[C....
18 5QA9 ic50 = 900 uM QKU C14 H12 O3 c1cc(cc(c1....
19 5QAN ic50 = 110 uM M8Q C15 H15 N O4 S CS(=O)(=O)....
20 5QAH ic50 = 260 uM EFX C15 H12 O4 COC(=O)c1c....
21 5QAQ ic50 = 450 uM S1C C15 H13 N O3 CC(=O)Nc1c....
22 5DTK ic50 = 18 uM 5F3 C17 H12 N2 O2 c1cnccc1c2....
23 5QB0 ic50 = 35 uM AVA C12 H9 N O2 c1ccnc(c1)....
24 5QAF ic50 = 360 uM S1D C13 H9 F O2 c1cc(cc(c1....
25 5QA4 ic50 = 90 uM TI7 C14 H12 O2 Cc1ccccc1c....
26 5QAA ic50 = 250 uM EAJ C14 H12 O3 COc1ccccc1....
27 5QAO ic50 = 450 uM Z8R C15 H15 N O4 S CS(=O)(=O)....
28 5QAB ic50 = 360 uM XEV C14 H12 O3 COc1cccc(c....
29 5QA7 ic50 = 110 uM IQQ C13 H10 O3 c1cc(cc(c1....
30 5QAI ic50 = 120 uM VM7 C14 H12 O4 S CS(=O)(=O)....
31 5QB3 ic50 = 2.9 uM AVM C24 H18 N2 O3 CC(=O)Nc1c....
32 5QA5 ic50 = 170 uM L5D C14 H12 O2 Cc1cccc(c1....
33 5QA8 ic50 = 470 uM JSX C13 H10 O3 c1cc(cc(c1....
34 5QAL ic50 = 180 uM TVZ C14 H11 N O3 c1cc(cc(c1....
35 5DVA ic50 = 250 uM 5FL C12 H9 N O2 c1cc(cc(c1....
36 5QAY ic50 = 500 uM X6P C12 H11 N O2 Cn1cccc1c2....
37 6P99 - 1RG C22 H27 N3 O7 S C[C@@H]1[C....
38 5QA6 ic50 = 50 uM AUV C13 H10 O3 c1ccc(c(c1....
39 5QAM ic50 = 370 uM GA6 C14 H13 N O4 S CS(=O)(=O)....
40 5DTS ic50 = 240 uM 5F8 C12 H9 N O2 c1cc(cc(c1....
41 5QAX ic50 = 240 uM Q92 C16 H11 N O2 c1cc(cc(c1....
42 5QAG ic50 = 210 uM Q2R C15 H12 O4 COC(=O)c1c....
43 4K0W - CIT C6 H8 O7 C(C(=O)O)C....
44 6N6T - FLC C6 H5 O7 C(C(=O)[O-....
45 4JF5 - FLC C6 H5 O7 C(C(=O)[O-....
46 5TG5 - JW8 C9 H12 B N O4 S B(c1ccc(cc....
47 2WGV - CIT C6 H8 O7 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: JW8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 JW8 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TG5; Ligand: JW8; 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: 5tg5.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5TG5; Ligand: JW8; 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: 5tg5.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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