Structure of PDB 2rbu Chain X Binding Site BS02

Receptor Information
>2rbu 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 ID273
InChIInChI=1S/C6H12N2/c7-6(8)5-3-1-2-4-5/h5H,1-4H2,(H3,7,8)
InChIKeyRMALUJUDHRIMQN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(\C1CCCC1)/N
OpenEye OEToolkits 1.5.0[H]N=C(C1CCCC1)N
CACTVS 3.341NC(=N)C1CCCC1
ACDLabs 10.04[N@H]=C(N)C1CCCC1
FormulaC6 H12 N2
Namecyclopentanecarboximidamide
ChEMBLCHEMBL1229853
DrugBank
ZINCZINC000001433065
PDB chain2rbu Chain X Residue 4001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2rbu Rescoring docking hit lists for model cavity sites: predictions and experimental testing.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H175 K179 M230 M231 L232 D235
Binding residue
(residue number reindexed from 1)		H173 K177 M228 M229 L230 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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:2rbu, PDBe:2rbu, PDBj:2rbu
PDBsum2rbu
PubMed18280498
UniProtP00431|CCPR_YEAST Cytochrome c peroxidase, mitochondrial (Gene Name=CCP1)

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