Receptor
PDB id Resolution Class Description Source Keywords
1VM1 2.02 Å EC: 3.5.2.6 STRUCTURE OF SHV-1 BETA-LACTAMASE INHIBITED BY TAZOBACTAM KLEBSIELLA PNEUMONIAE BETA-LACTAMASE BETA-LACTAM HYDROLASE PENICILLINASE DETERGENT BINDING INHIBITOR DESIGN
Ref.: INHIBITION OF THE SHV-1 BETA-LACTAMASE BY SULFONES: CRYSTALLOGRAPHIC OBSERVATION OF TWO REACTION INTERMEDIATES WITH TAZOBACTAM. BIOCHEMISTRY V. 40 1861 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AKR A:503;
Part of Protein;
none;
submit data
72.063 C3 H4 O2 C=CC(...
MA4 A:300;
A:301;
Invalid;
Invalid;
none;
none;
submit data
508.6 C24 H44 O11 C1CCC...
TAZ A:504;
Valid;
none;
submit data
300.291 C10 H12 N4 O5 S C[C@@...
TBE A:501;
Part of Protein;
none;
submit data
302.307 C10 H14 N4 O5 S C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ZD8 1.05 Å EC: 3.5.2.6 SHV-1 CLASS A BETA-LACTAMASE COMPLEXED WITH MEROPENEM KLEBSIELLA PNEUMONIAE HYDROLASE INHIBITOR BETA-LACTAM ANTIBIOTICS ANTIBIOTIC RE
Ref.: INHIBITION OF CLASS A BETA-LACTAMASES BY CARBAPENEM CRYSTALLOGRAPHIC OBSERVATION OF TWO CONFORMATIONS O MEROPENEM IN SHV-1. J.AM.CHEM.SOC. V. 130 12656 2008
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 2ZD8 - MER C17 H27 N3 O5 S C[C@@H]1[C....
2 1VM1 - TAZ C10 H12 N4 O5 S C[C@@]1([C....
3 3MKE - CZ6 C16 H25 B N4 O6 S B1(O[C@H](....
4 4FH2 - 0RN C8 H11 N O5 S CC1([C@@H]....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 2ZD8 - MER C17 H27 N3 O5 S C[C@@H]1[C....
2 1VM1 - TAZ C10 H12 N4 O5 S C[C@@]1([C....
3 3MKE - CZ6 C16 H25 B N4 O6 S B1(O[C@H](....
4 4FH2 - 0RN C8 H11 N O5 S CC1([C@@H]....
5 1PZP Ki = 480 uM FTA C16 H13 N7 c1ccc(cc1)....
6 1PZO Ki = 460 uM CBT C15 H13 Cl2 N5 c1cc(ccc1C....
7 1NY0 - NBF C14 H16 B N O4 B(CNC(=O)c....
8 1NXY - SM2 C14 H14 B N O5 S B([C@H](c1....
9 3P98 - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 5EOE - CIT C6 H8 O7 C(C(=O)O)C....
2 5EOO - CIT C6 H8 O7 C(C(=O)O)C....
3 3BFF - FPM C12 H15 N O5 S C[C@H]([C@....
4 5UJ3 - CE4 C14 H15 N5 O6 S2 CO/N=C(/c1....
5 5UJ4 - SFR C12 H17 N O6 S C[C@H]([C@....
6 4QB8 - 1TE C16 H21 N3 O4 S2 C[C@@H]1[C....
7 3NY4 - SMX C18 H18 N6 O5 S2 Cn1c(nnn1)....
8 5TWE - CAZ C17 H19 N5 O7 S2 CC(C)(C(=O....
9 4XXR - JSC C22 H17 N2 O6 Ru S CC1([C@@H]....
10 3G31 Ki = 1.3 mM GF1 C12 H15 N O4 C[C@@H](C(....
11 3G34 Ki = 1.1 mM 1CE C12 H12 N6 O S C1CCc2c(c3....
12 3HLW - CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
13 3G30 Ki = 3.1 mM G30 C11 H9 F2 N O3 c1cc(c(cc1....
14 3HVF - PNK C16 H20 N2 O5 S CC1([C@@H]....
15 3G32 Ki = 0.194 mM 3G3 C11 H9 N5 O2 c1ccc2c(c1....
16 3G2Z Ki = 4.4 mM GZ2 C7 H9 N5 O C1CC(=CC(=....
17 3G35 Ki = 0.021 mM F13 C14 H10 F N5 O c1cc(cc(c1....
18 5FQJ - 6NT C6 H4 N4 O2 c1cc2c(cc1....
19 5FQK Kd = 15.8 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
20 5NE2 Ki = 84 pM DGL C5 H9 N O4 C(CC(=O)O)....
21 2ZD8 - MER C17 H27 N3 O5 S C[C@@H]1[C....
22 1VM1 - TAZ C10 H12 N4 O5 S C[C@@]1([C....
23 3MKE - CZ6 C16 H25 B N4 O6 S B1(O[C@H](....
24 4FH2 - 0RN C8 H11 N O5 S CC1([C@@H]....
25 3SOI - CIT C6 H8 O7 C(C(=O)O)C....
26 2Y91 - 98J C5 H8 O4 C(CO)C(=O)....
27 1PZP Ki = 480 uM FTA C16 H13 N7 c1ccc(cc1)....
28 1PZO Ki = 460 uM CBT C15 H13 Cl2 N5 c1cc(ccc1C....
29 1NY0 - NBF C14 H16 B N O4 B(CNC(=O)c....
30 1NXY - SM2 C14 H14 B N O5 S B([C@H](c1....
31 3P98 - CIT C6 H8 O7 C(C(=O)O)C....
32 1W7F - ICT C6 H8 O7 C([C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TAZ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TAZ 1 1
2 0RN 0.483333 0.756757
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ZD8; Ligand: MER; Similar sites found: 7
This union binding pocket(no: 1) in the query (biounit: 2zd8.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3HUN ZZ7 0.000149 0.5042 2.26415
2 2VDF OCT 0.01361 0.41331 2.37154
3 4K79 GAL A2G 0.01847 0.40545 2.72727
4 2EFX NFA 0.001508 0.41247 4.15094
5 4KQR VPP 0.000236 0.46823 6.79245
6 4K91 SIN 0.00007846 0.44998 6.79245
7 1YQS BSA 0.001182 0.45901 21.5094
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