Structure of PDB 4xv4 Chain A Binding Site BS03

Receptor Information
>4xv4 Chain A (length=289) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHI
SGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWIS
SGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGY
VRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGGGANNVFTNEFYLN
LLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQ
DKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL
Ligand information
Ligand ID25T
InChIInChI=1S/C4H6N2S/c1-3-2-6-4(5)7-3/h2H,1H3,(H2,5,6)/p+1
InChIKeyGUABFMPMKJGSBQ-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.341Cc1sc(N)[nH+]c1
ACDLabs 10.04s1c(c[nH+]c1N)C
OpenEye OEToolkits 1.5.0Cc1c[nH+]c(s1)N
FormulaC4 H7 N2 S
Name2-AMINO-5-METHYLTHIAZOLE
ChEMBL
DrugBank
ZINC
PDB chain4xv4 Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xv4 One Crystal, Two Temperatures: Cryocooling Penalties Alter Ligand Binding to Transient Protein Sites.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		F89 L92 E93 H96 S104 F108
Binding residue
(residue number reindexed from 1)		F86 L89 E90 H93 S101 F105
Annotation score1
Binding affinityMOAD: Kd=68mM
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 1.11.1.5: 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

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Molecular Function
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Biological Process
External links
PDB RCSB:4xv4, PDBe:4xv4, PDBj:4xv4
PDBsum4xv4
PubMed26032594
UniProtP00431|CCPR_YEAST Cytochrome c peroxidase, mitochondrial (Gene Name=CCP1)

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