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 48 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 41 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 (49)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 5QAE Kd = 240 uM Q4G C13 H9 F O2 c1cc(cc(c1....
2 5QAW Kd = 400 uM TVC C17 H12 O2 c1ccc2cc(c....
3 5QAJ Kd = 330 uM VBC C13 H11 N O2 c1cc(cc(c1....
4 5QB2 Kd = 70 uM U3M C25 H16 N2 O2 c1cc2ccc(c....
5 5QAV Kd = 70 uM L43 C14 H10 N4 O2 c1cc(cc(c1....
6 5QAK Kd = 220 uM AV4 C15 H15 N O2 CN(C)c1ccc....
7 5QAS Kd = 190 uM CVF C17 H17 N O3 CC(=O)NCCc....
8 5QAZ Kd = 400 uM Q2S C15 H11 N O2 c1cc(cc(c1....
9 5QAP Kd = 100 uM AV7 C15 H13 N O3 CC(=O)Nc1c....
10 5QB1 Kd = 20 uM F1C C23 H20 N2 O4 CC(=O)Nc1c....
11 5QAU Kd = 70 uM V7V C14 H10 N4 O2 c1cc(cc(c1....
12 5QAC Kd = 250 uM U4J C14 H12 O3 COc1ccc(cc....
13 5DTT Kd = 310 uM 5F5 C10 H7 N O2 S c1cc(cc(c1....
14 5QAR Kd = 170 uM QIU C17 H17 N O3 CC(=O)NCCc....
15 5QAT Kd = 140 uM T7O C16 H14 O4 CC(=O)OCc1....
16 5QAD Kd = 170 uM WVV C13 H9 F O2 c1ccc(c(c1....
17 6P9C - 4J6 C15 H26 N4 O6 S2 C[C@@H]1[C....
18 5QA9 Kd = 230 uM QKU C14 H12 O3 c1cc(cc(c1....
19 5QAN Kd = 110 uM M8Q C15 H15 N O4 S CS(=O)(=O)....
20 5QAH Kd = 144 uM EFX C15 H12 O4 COC(=O)c1c....
21 6UVK Ki = 0.53 uM QHY C21 H28 N6 O3 CCOc1ccccc....
22 5QAQ Kd = 290 uM S1C C15 H13 N O3 CC(=O)Nc1c....
23 5DTK Kd = 50 uM 5F3 C17 H12 N2 O2 c1cnccc1c2....
24 5QB0 Kd = 159 uM AVA C12 H9 N O2 c1ccnc(c1)....
25 5QAF Kd = 312 uM S1D C13 H9 F O2 c1cc(cc(c1....
26 5QA4 Kd = 170 uM TI7 C14 H12 O2 Cc1ccccc1c....
27 5QAA Kd = 123 uM EAJ C14 H12 O3 COc1ccccc1....
28 5QAO Kd = 240 uM Z8R C15 H15 N O4 S CS(=O)(=O)....
29 5QAB Kd = 226 uM XEV C14 H12 O3 COc1cccc(c....
30 5QA7 Kd = 110 uM IQQ C13 H10 O3 c1cc(cc(c1....
31 5QAI Kd = 150 uM VM7 C14 H12 O4 S CS(=O)(=O)....
32 5QB3 Kd = 49 uM AVM C24 H18 N2 O3 CC(=O)Nc1c....
33 5QA5 Kd = 300 uM L5D C14 H12 O2 Cc1cccc(c1....
34 5QA8 Kd = 170 uM JSX C13 H10 O3 c1cc(cc(c1....
35 5QAL Kd = 350 uM TVZ C14 H11 N O3 c1cc(cc(c1....
36 5DVA Kd = 280 uM 5FL C12 H9 N O2 c1cc(cc(c1....
37 6PK0 - HIW C12 H19 N3 O5 S [H]/N=CNCC....
38 5QAY Kd = 590 uM X6P C12 H11 N O2 Cn1cccc1c2....
39 6P99 - 1RG C22 H27 N3 O7 S C[C@@H]1[C....
40 5QA6 Kd = 175 uM AUV C13 H10 O3 c1ccc(c(c1....
41 5QAM Kd = 100 uM GA6 C14 H13 N O4 S CS(=O)(=O)....
42 5DTS Kd = 280 uM 5F8 C12 H9 N O2 c1cc(cc(c1....
43 5QAX Kd = 160 uM Q92 C16 H11 N O2 c1cc(cc(c1....
44 5QAG Kd = 200 uM Q2R C15 H12 O4 COC(=O)c1c....
45 4K0W - CIT C6 H8 O7 C(C(=O)O)C....
46 6N6T - FLC C6 H5 O7 C(C(=O)[O-....
47 4JF5 - FLC C6 H5 O7 C(C(=O)[O-....
48 5TG5 - JW8 C9 H12 B N O4 S B(c1ccc(cc....
49 2WGV - CIT C6 H8 O7 C(C(=O)O)C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: JW8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 JW8 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: JW8; Similar ligands found: 36
No: Ligand Similarity coefficient
1 RPN 0.9312
2 R7T 0.9076
3 EPE 0.8961
4 1OS 0.8922
5 TBL 0.8913
6 VD9 0.8894
7 5DS 0.8888
8 27L 0.8878
9 PPN 0.8851
10 M28 0.8816
11 M25 0.8806
12 MZR 0.8799
13 HXY 0.8798
14 0A1 0.8797
15 RBV 0.8795
16 IBP 0.8770
17 7Y3 0.8745
18 1OU 0.8727
19 36M 0.8715
20 EZ1 0.8714
21 XK0 0.8713
22 HMZ 0.8708
23 Y4L 0.8708
24 856 0.8688
25 4VY 0.8678
26 2C0 0.8651
27 J4K 0.8644
28 Z79 0.8636
29 EYJ 0.8623
30 M3N 0.8602
31 REG 0.8589
32 DTY 0.8587
33 3VR 0.8583
34 YTZ 0.8583
35 YI6 0.8574
36 TYR 0.8559
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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