PDB Entry (3q81)
PDB ID: 3q81 Resolution: 2.0 Å Exp. Method: X-RAY DIFFRACTION
PMID: 21775440 DOI: 10.1074/jbc.M111.252189
Protein
Protein Name: Regulatory protein BlaR1
Uniprot ID/ACC: P18357 (BLAR_STAAU) Organism: Staphylococcus aureus
Gene Symbol: blaR1 Gene ID: -
Protein Class: SIGNALING PROTEIN
Ligand
Ligand Name:   Imipenem
Canonical SMILES:   C[C@@H](O)[C@@H]1[C@H]2CC(SCCNC=N)=C(N2C1=O)C(O)=O
Standard InChI:   InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1
HET Code:   IM2 PubChem:   104838
DrugBank:   DB01598 ChEMBL:   CHEMBL148
Molecular Formula:   C12H17N3O4S Mol. Weight:   299.09396 logP:   -0.17603
HBD:   4 HBA:   5
#Rotatable Bonds:   7 TPSA:   113.72
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 59 A 19.27 - Beta-Lactam
Binding Affinity
-