Structure of PDB 2ps2 Chain D Binding Site BS01

Receptor Information

>2ps2 Chain D (length=361) Species: 510516 (Aspergillus oryzae RIB40)

DLKIARIDVFQVDLPYSGGVYYLSFDATIVRITTDTGIEGWGESTPFGSN
YIASHPRGVRAGIATMAPSLIGLDPRRVDRINDAMDDALLGHEDAKTAID
VACWDIFGKSVGLPVCELLGGRTNTRLPLISSIYVGEPEDMRARVAKYRA
KGYKGQSVKISGEPVTDAKRITAALANQQPDEFFIVDANGKLSVETALRL
LRLLPHGLDFALEAPCATWRECISLRRKTDIPIIYDELATNEMSIVKILA
DDAAEGIDLKISKAGGLTRGRRQRDICLAAGYSVSVQETCGSDIAFAAIV
HLAQTIPERSLRCILECRDMVTVKTADGAFDIQDGFATAPTTPGLGIMPR
LDVLGEAVASY

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: 2ps2 Chain D Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2ps2 Crystal structure of putative mandelate racemase/muconate lactonizing enzyme from Aspergillus oryzae.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): D196 E222 D245
• Binding residue (residue number reindexed from 1): D187 E213 D236
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): Y23 S141 Q165 S166 V167 K168 D196 E222 D245 E246 K269 Q296 E297 T298 C322 I323 L324
• Catalytic site (residue number reindexed from 1): Y21 S132 Q156 S157 V158 K159 D187 E213 D236 E237 K260 Q287 E288 T289 C313 I314 L315

Gene Ontology

Molecular Function

• GO:0016854 racemase and epimerase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:2ps2, PDBe:2ps2, PDBj:2ps2
• PDBsum: 2ps2
• UniProt: Q2U1E8