PDB Entry (4r1g)
PDB ID: 4r1g Resolution: 1.92 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: -
Protein
Protein Name: Peptidoglycan glycosyltransferase
Uniprot ID/ACC: C8W8H7 (C8W8H7_ATOPD) Organism: Atopobium parvulum (strain ATCC 33793 / DSM 20469 / JCM 10300 / VPI 0546) (Streptococcus parvulus) (Peptostreptococcus parvulus)
Gene Symbol: Apar_1344 Gene ID: -
Protein Class: TRANSFERASE
Ligand
Ligand Name:   cloxacillin
Canonical SMILES:   Cc1onc(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)-c1ccccc1Cl
Standard InChI:   InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1
HET Code:   CXU PubChem:   6098
DrugBank:   DB01147 ChEMBL:   CHEMBL891
Molecular Formula:   C19H18ClN3O5S Mol. Weight:   435.06558 logP:   2.54872
HBD:   2 HBA:   6
#Rotatable Bonds:   4 TPSA:   112.74
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Beta-Lactam Addition SER 682 A 15.26 - Beta-Lactam
Binding Affinity
-