Structure of PDB 4v2i Chain B Binding Site BS01

Receptor Information

>4v2i Chain B (length=315) Species: 1485225 (Thalassospira sp. GB04J01)

PVLEPTTQKFINALSASGGPAIYTLTPAEARDVLSGAQSGEIAKPAVDIT
DTTFAVGPTGATKVRIIRPQGNTDRLPVIVYFHGAGWVMGDTGTHDRLVR
ELSVRANAALVFVDYERSPEARYPVAIEQDYAVTKYVAEHSEQLNVDPTR
LAIAGDSVGGNMTAVVSLLAQERGGPDITAQVLFYPVTDADFDNGSYTEF
ANGPWLTKPAMDWFWNQYLPEGIDRTDPKITPIHATSEQLSGQAPALVIT
AENDVLRDEGEAYARKLSQAGVDVTVTRYNGTIHDFVMLNVLADTPAAKG
AIAQAGQYLHTALHG

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 4v2i Chain B Residue 1318

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4v2i Biochemical Characterization and Structural Analysis of a New Cold-Active and Salt-Tolerant Esterase from the Marine Bacterium Thalassospira Sp.
• Resolution: 1.686 Å
• Binding residue (original residue number in PDB): Y186 T251 D255 R258
• Binding residue (residue number reindexed from 1): Y185 T250 D254 R257
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): A86 G87 S158 V188 F193 D255 H285
• Catalytic site (residue number reindexed from 1): A85 G86 S157 V187 F192 D254 H284
• Enzyme Commision number: 3.1.1.1: carboxylesterase.

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding
• GO:0106435 carboxylesterase activity

External links

• PDB: RCSB:4v2i, PDBe:4v2i, PDBj:4v2i
• PDBsum: 4v2i
• PubMed: 27016194
• UniProt: A0A023T3X2