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 35 families.
1 5TG5 - JW8 C9 H12 B N O4 S B(c1ccc(cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 4K0W - CIT C6 H8 O7 C(C(=O)O)C....
2 4JF5 - FLC C6 H5 O7 C(C(=O)[O-....
3 5TG5 - JW8 C9 H12 B N O4 S B(c1ccc(cc....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 5DTT ic50 = 250 uM 5F5 C10 H7 N O2 S c1cc(cc(c1....
2 5DTK ic50 = 18 uM 5F3 C17 H12 N2 O2 c1cnccc1c2....
3 5DVA ic50 = 250 uM 5FL C12 H9 N O2 c1cc(cc(c1....
4 5DTS ic50 = 240 uM 5F8 C12 H9 N O2 c1cc(cc(c1....
5 4K0W - CIT C6 H8 O7 C(C(=O)O)C....
6 4JF5 - FLC C6 H5 O7 C(C(=O)[O-....
7 5TG5 - JW8 C9 H12 B N O4 S B(c1ccc(cc....
8 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: 34
This union binding pocket(no: 1) in the query (biounit: 5tg5.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ENG CBI 0.009473 0.41268 1.40845
2 1YQS BSA 0.00798 0.44766 1.63265
3 4L9Z OXL 0.02546 0.41585 1.63265
4 4L9Z COA 0.02673 0.41585 1.63265
5 3VC3 C6P 0.02254 0.41373 1.74419
6 3GXA MET 0.004494 0.40799 2.04082
7 3IR1 MET 0.00504 0.40582 2.04082
8 5L4L NAP 0.0332 0.40394 2.04082
9 1ZY5 ANP 0.02322 0.40134 2.04082
10 3FMI KAP 0.02109 0.40969 2.78884
11 3W8X FAD 0.006741 0.4609 2.85714
12 2EFX NFA 0.007518 0.42167 2.85714
13 5X1M THG 0.02742 0.41564 2.85714
14 4K91 SIN 0.002906 0.43108 3.26531
15 4M0R 644 0.02427 0.42758 3.26531
16 4R74 F6P 0.018 0.4065 3.26531
17 1HSR BHO 0.007174 0.41578 3.77907
18 1ERB ETR 0.03052 0.40702 3.82514
19 2E5V FAD 0.02429 0.43309 4.4898
20 4UA7 3GK 0.0001565 0.50322 4.89796
21 4UAA 3GK 0.0001403 0.45923 4.89796
22 4KQR VPP 0.0002827 0.50406 6.53061
23 1ZPD DPX 0.04165 0.40381 6.93878
24 4UP4 GAL NAG 0.01755 0.40164 7.34694
25 4J56 FAD 0.02407 0.43016 7.89474
26 4XSU GLC 0.02047 0.415 8.57143
27 5IXJ THR 0.0412 0.40335 8.57143
28 3HUN ZZ7 0.000269 0.45549 9.79592
29 5FJN FAD 0.007389 0.4573 11.0204
30 5FJN BE2 0.00824 0.4573 11.0204
31 2E9L BGC 0.03193 0.4164 12.2449
32 2E9L OLA 0.03193 0.4164 12.2449
33 2E9L PLM 0.03069 0.4164 12.2449
34 1T3Q FAD 0.02609 0.4226 13.8776
Pocket No.: 2; Query (leader) PDB : 5TG5; Ligand: JW8; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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