Structure of PDB 4nvb Chain A Binding Site BS02

Receptor Information

>4nvb Chain A (length=289) Species: 285006 (Saccharomyces cerevisiae RM11-1a)

LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHI
SGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWIS
SGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGY
VRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGGGANNVFTNEFYLN
LLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQ
DKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL

Ligand information

• Ligand ID: 25T
• InChI: InChI=1S/C4H6N2S/c1-3-2-6-4(5)7-3/h2H,1H3,(H2,5,6)/p+1
• InChIKey: GUABFMPMKJGSBQ-UHFFFAOYSA-O
• SMILES:
  CACTVS 3.341: Cc1sc(N)[nH+]c1
  ACDLabs 10.04: s1c(c[nH+]c1N)C
  OpenEye OEToolkits 1.5.0: Cc1c[nH+]c(s1)N
• Formula: C4 H7 N2 S
• Name: 2-AMINO-5-METHYLTHIAZOLE
• PDB chain: 4nvb Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4nvb Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
• Resolution: 1.17 Å
• Binding residue (original residue number in PDB): H175 L177 G178 K179 T180 G190 M228
• Binding residue (residue number reindexed from 1): H172 L174 G175 K176 T177 G187 M225
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R48 H52 H175 D233
• Catalytic site (residue number reindexed from 1): R45 H49 H172 D230
• Enzyme Commision number: 1.11.1.-
  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:4nvb, PDBe:4nvb, PDBj:4nvb
• PDBsum: 4nvb
• PubMed: 24950326
• UniProt: B3LRE1