Structure of PDB 4nvh Chain B Binding Site BS02

Receptor Information
>4nvh Chain B (length=289) Species: 285006 (Saccharomyces cerevisiae RM11-1a) [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 ID2NB
InChIInChI=1S/C9H7N3O2/c10-9-6-3-1-2-4-7(6)11-5-8(9)12(13)14/h1-5H,(H2,10,11)
InChIKeySKPRPEJLFKCOAB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c(cn2)[N+](=O)[O-])N
CACTVS 3.385Nc1c2ccccc2ncc1[N+]([O-])=O
ACDLabs 12.01[O-][N+](=O)c1c(c2ccccc2nc1)N
FormulaC9 H7 N3 O2
Name3-nitroquinolin-4-amine
ChEMBL
DrugBank
ZINCZINC000026895565
PDB chain4nvh Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nvh Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
Resolution1.24 Å
Binding residue
(original residue number in PDB)		H175 G178 K179 M228 M229 D233
Binding residue
(residue number reindexed from 1)		H172 G175 K176 M225 M226 D230
Annotation score1
Enzymatic activity
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4nvh, PDBe:4nvh, PDBj:4nvh
PDBsum4nvh
PubMed24950326
UniProtB3LRE1

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