Structure of PDB 3sgw Chain A Binding Site BS01

Receptor Information

>3sgw Chain A (length=158) Species: 246410 (Coccidioides immitis RS)

LPPLRLAIACDDAGVSYKEALKAHLSDNPLVSSITDVGVTSTTDKTAYPH
VAIQAAQLIKDGKVDRALMICGTGLGVAISANKVPGIRAVTAHDTFSVER
AILSNDAQVLCFGQRVIGIELAKRLAGEWLTYRFDQKSASAQKVQAISDY
EKKFVEVN

Ligand information

• Ligand ID: MLA
• InChI: InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
• InChIKey: OFOBLEOULBTSOW-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C(C(=O)O)C(=O)O
  CACTVS 3.341: OC(=O)CC(O)=O
  ACDLabs 10.04: O=C(O)CC(=O)O
• Formula: C3 H4 O4
• Name: MALONIC ACID;
  DICARBOXYLIC ACID C3;
  PROPANEDIOLIC ACID;
  METHANEDICARBOXYLIC ACID
• ChEMBL: CHEMBL7942
• DrugBank: DB02175
• ZINC: ZINC000000895212
• PDB chain: 3sgw Chain A Residue 164

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3sgw Structural characterization of a ribose-5-phosphate isomerase B from the pathogenic fungus Coccidioides immitis.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): D16 Y53 C76 G77 T78 L80 G81
• Binding residue (residue number reindexed from 1): D11 Y48 C71 G72 T73 L75 G76
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): D16 C76 T78 S109 S145
• Catalytic site (residue number reindexed from 1): D11 C71 T73 S104 S140
• Enzyme Commision number: 5.3.1.-

Gene Ontology

Molecular Function

• GO:0016853 isomerase activity

Biological Process

• GO:0005975 carbohydrate metabolic process

External links

• PDB: RCSB:3sgw, PDBe:3sgw, PDBj:3sgw
• PDBsum: 3sgw
• PubMed: 21995815
• UniProt: P0CL19|RPIB_COCIM Putative ribose 5-phosphate isomerase (Gene Name=CIMG_07932)