Structure of PDB 2as4 Chain A Binding Site BS02

Receptor Information

>2as4 Chain A (length=291) Species: 4932 (Saccharomyces cerevisiae)

LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHI
SGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWIS
SGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGY
VRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGPGGAANNVFTNEFY
LNLLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYAN
DQDKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL

Ligand information

• Ligand ID: 3FA
• InChI: InChI=1S/C6H5FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H
• InChIKey: DXOSJQLIRGXWCF-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: Fc1cccc(O)c1O
  CACTVS 3.341: Oc1cccc(F)c1O
  OpenEye OEToolkits 1.5.0: c1cc(c(c(c1)F)O)O
• Formula: C6 H5 F O2
• Name: 3-FLUOROBENZENE-1,2-DIOL;
  3-FLUOROCATECHOL
• ChEMBL: CHEMBL1230120
• ZINC: ZINC000000164683
• PDB chain: 2as4 Chain A Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2as4 Probing molecular docking in a charged model binding site.
• Resolution: 1.3 Å
• Binding residue (original residue number in PDB): H175 G178 K179 T180 P190 G191 M230 L232 D235
• Binding residue (residue number reindexed from 1): H172 G175 K176 T177 P187 G188 M227 L229 D232
• Annotation score: 1
• Binding affinity: MOAD: Kd=7.7mM

Enzymatic activity

• Catalytic site (original residue number in PDB): R48 H52 H175 G191 D235
• Catalytic site (residue number reindexed from 1): R45 H49 H172 G188 D232
• 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:2as4, PDBe:2as4, PDBj:2as4
• PDBsum: 2as4
• PubMed: 16490206
• UniProt: P00431|CCPR_YEAST Cytochrome c peroxidase, mitochondrial (Gene Name=CCP1)