Structure of PDB 2rbt Chain X Binding Site BS02

Receptor Information
>2rbt Chain X (length=292) Species: 307796 (Saccharomyces cerevisiae YJM789) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWH
ISGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWI
SSGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAG
YVRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGPGGAANNVFTNEF
YLNLLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYA
NDQDKFFKDFSKAFEKLLEDGITFPKDAPSPFIFKTLEEQGL
Ligand information
Ligand ID271
InChIInChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChIKeyRIWRFSMVIUAEBX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CNCc1ccccc1
ACDLabs 10.04N(C)Cc1ccccc1
FormulaC8 H11 N
NameN-methyl-1-phenylmethanamine
ChEMBLCHEMBL1338
DrugBank
ZINCZINC000001090563
PDB chain2rbt Chain X Residue 4001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2rbt Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
Resolution1.24 Å
Binding residue
(original residue number in PDB)		H175 T180 G191 F202 M230 M231 D235
Binding residue
(residue number reindexed from 1)		H173 T178 G189 F200 M228 M229 D233
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2rbt, PDBe:2rbt, PDBj:2rbt
PDBsum2rbt
PubMed18280498
UniProtP00431|CCPR_YEAST Cytochrome c peroxidase, mitochondrial (Gene Name=CCP1)

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