Structure of PDB 2rc1 Chain X Binding Site BS02

Receptor Information

>2rc1 Chain X (length=292) Species: 307796 (Saccharomyces cerevisiae YJM789)

TLVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWH
ISGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWI
SSGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAG
YVRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGPGGAANNVFTNEF
YLNLLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYA
NDQDKFFKDFSKAFEKLLEDGITFPKDAPSPFIFKTLEEQGL

Ligand information

• Ligand ID: 285
• InChI: InChI=1S/C6H13NO/c1-4-5(2)8-6(3)7-4/h4-7H,1-3H3/t4-,5-,6-/m1/s1
• InChIKey: KGOJHIRKYWXNFA-HSUXUTPPSA-N
• SMILES:
  CACTVS 3.341: C[C@@H]1N[C@H](C)[C@@H](C)O1
  OpenEye OEToolkits 1.5.0: CC1C(OC(N1)C)C
  CACTVS 3.341: C[CH]1N[CH](C)[CH](C)O1
  OpenEye OEToolkits 1.5.0: CC1[C@H](O[C@@H](N1)C)C
  ACDLabs 10.04: O1C(C)C(NC1C)C
• Formula: C6 H13 N O
• Name: (2R,4R,5R)-2,4,5-trimethyl-1,3-oxazolidine
• ZINC: ZINC000016052521
• PDB chain: 2rc1 Chain X Residue 2001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2rc1 Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
• Resolution: 2.49 Å
• Binding residue (original residue number in PDB): H175 K179 T180 G191 M230 L232
• Binding residue (residue number reindexed from 1): H173 K177 T178 G189 M228 L230
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.11.1.5: cytochrome-c peroxidase.

Gene Ontology

Molecular Function

• GO:0004601 peroxidase activity
• GO:0020037 heme binding

Biological Process

• GO:0006979 response to oxidative stress
• GO:0034599 cellular response to oxidative stress

External links

• PDB: RCSB:2rc1, PDBe:2rc1, PDBj:2rc1
• PDBsum: 2rc1
• PubMed: 18280498
• UniProt: P00431|CCPR_YEAST Cytochrome c peroxidase, mitochondrial (Gene Name=CCP1)