Structure of PDB 3ozm Chain A Binding Site BS02

Receptor Information

>3ozm Chain A (length=386) Species: 518 (Bordetella bronchiseptica)

SLKITEVKAHALSTPIPERMRVESGAGLKLNRQMILVEVRTDEGVTGVGS
PSGPYDLAVLKRAIEDVIGPQLIGEDPANINYLWHKVFHGEVSRNLGHRS
VGIAAMSGVDIALWDLKGRAMNQPIYQLLGGKFHTRGVRAYASSIYWDLT
PDQAADELAGWVEQGFTAAKLKVGRAPRKDAANLRAMRQRVGADVEILVD
ANQSLGRHDALAMLRILDEAGCYWFEEPLSIDDIEGHRILRAQGTPVRIA
TGENLYTRNAFNDYIRNDAIDVLQADASRAGGITEALAISASAASAHLAW
NPHTFNDIITVAANLHLVAASPHPAMFEWDITHNDLMTRLASYDLKLENG
LVQPPQGPGLGFEIDWDFVAAHAWKGEPAIGAGHGM

Ligand information

• Ligand ID: DXL
• InChI: InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)/t1-,2-,3+
• InChIKey: NPTTZSYLTYJCPR-FFEAPLRNSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: [C@@H](C([C@@H](C(=O)O)O)O)(C(=O)O)O
  CACTVS 3.370: O[CH]([CH](O)C(O)=O)[CH](O)C(O)=O
  CACTVS 3.370: O[C@H]([C@@H](O)C(O)=O)[C@H](O)C(O)=O
  ACDLabs 12.01: O=C(O)C(O)C(O)C(O)C(=O)O
  OpenEye OEToolkits 1.7.0: C(C(C(=O)O)O)(C(C(=O)O)O)O
• Formula: C5 H8 O7
• Name: D-xylaric acid;
  m-Xylarate
• ZINC: ZINC000101604212
• PDB chain: 3ozm Chain A Residue 391

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ozm Crystal structure of enolase superfamily member from Bordetella bronchiseptica complexed with Mg, m-Xylarate and L-Lyxarate
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): S25 K30 Y147 K171 K173 D201 N203 E254 H304 F306 E329
• Binding residue (residue number reindexed from 1): S24 K29 Y146 K170 K172 D200 N202 E253 H303 F305 E328
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): M21 G54 D57 S144 K171 K173 D201 N203 E227 G253 E254 N255 Q275 D277 H304 T305 F306 E329 I332 H334
• Catalytic site (residue number reindexed from 1): M20 G53 D56 S143 K170 K172 D200 N202 E226 G252 E253 N254 Q274 D276 H303 T304 F305 E328 I331 H333

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0016836 hydro-lyase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0009063 amino acid catabolic process
• GO:0016052 carbohydrate catabolic process

External links

• PDB: RCSB:3ozm, PDBe:3ozm, PDBj:3ozm
• PDBsum: 3ozm
• UniProt: A0A0H3LT39