PDB Entry (6c1w)
PDB ID: 6c1w Resolution: 2.4 Å Exp. Method: X-RAY DIFFRACTION
PMID: 29489337 DOI: 10.1021/acs.biochem.8b00100
Protein
Protein Name: Lactate racemase
Uniprot ID/ACC: F9USS9 (LARA_LACPL) Organism: Lactobacillus plantarum (strain ATCC BAA-793 / NCIMB 8826 / WCFS1)
Gene Symbol: larA Gene ID: -
Protein Class: ISOMERASE
Ligand
Ligand Name:   Nickel-pincer nucleotide cofactor
Canonical SMILES:   O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)[n+]1cc(cc(c1)C(S)=O)C(O)=S
Standard InChI:   InChI=1S/C12H14NO9PS2/c14-8-7(4-21-23(18,19)20)22-10(9(8)15)13-2-5(11(16)24)1-6(3-13)12(17)25/h1-3,7-10,14-15H,4H2,(H3-,16,17,18,19,20,24,25)/p+1/t7-,8-,9-,10-/m1/s1
HET Code:   ENJ PubChem:   129626634
DrugBank:   - ChEMBL:   -
Molecular Formula:   C12H15NO9PS2+ Mol. Weight:   411.99203 logP:   -0.9939
HBD:   6 HBA:   7
#Rotatable Bonds:   6 TPSA:   157.63
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Nucleophilic Acyl Substitution LYS 184 A 24.57 6.21 Thiocarboxylic Acid
Binding Affinity
-