Structure of PDB 4nvk Chain B Binding Site BS02

Receptor Information
>4nvk 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 ID2NY
InChIInChI=1S/C12H16N4/c1-3-16(4-2)12-14-10-8-6-5-7-9(10)11(13)15-12/h5-8H,3-4H2,1-2H3,(H2,13,14,15)
InChIKeyJJINOCDZQXZAML-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n2c1c(cccc1)c(nc2N(CC)CC)N
OpenEye OEToolkits 1.7.6CCN(CC)c1nc2ccccc2c(n1)N
CACTVS 3.385CCN(CC)c1nc(N)c2ccccc2n1
FormulaC12 H16 N4
NameN~2~,N~2~-diethylquinazoline-2,4-diamine
ChEMBL
DrugBank
ZINC
PDB chain4nvk 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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PDB4nvk Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.
Resolution1.56 Å
Binding residue
(original residue number in PDB)		H175 G178 K179 T180 G191 A192 N203 M228 D233
Binding residue
(residue number reindexed from 1)		H172 G175 K176 T177 G188 A189 N200 M225 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:4nvk, PDBe:4nvk, PDBj:4nvk
PDBsum4nvk
PubMed24950326
UniProtB3LRE1

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