PDB Entry (3dwz)
PDB ID: 3dwz Resolution: 1.8 Å Exp. Method: X-RAY DIFFRACTION
PMID: 19251630 DOI: 10.1126/science.1167498
Protein
Protein Name: Beta-lactamase
Uniprot ID/ACC: P9WKD3 (BLAC_MYCTU) Organism: Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
Gene Symbol: blaC Gene ID: 45426045
Protein Class: HYDROLASE
Ligand
Ligand Name:   meropenem
Canonical SMILES:   C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N2C1=O)C(O)=O
Standard InChI:   InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1
HET Code:   DWZ PubChem:   441130
DrugBank:   DB00760 ChEMBL:   CHEMBL127
Molecular Formula:   C17H25N3O5S Mol. Weight:   383.1515 logP:   -0.308
HBD:   3 HBA:   6
#Rotatable Bonds:   5 TPSA:   110.18
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 84 A 12.63 - Beta-Lactam
Binding Affinity
-