Structure of PDB 4xhl Chain A Binding Site BS01

Receptor Information
>4xhl Chain A (length=330) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGRKFRIGRKIGDIYHGTNLISGEEVAIRLESIRSRHPQLDYESRVYRYL
SGGVGIPFIRWFGREGEYNAMVIDLLGPSLEDLFNYCHRRFSFKTVIMLA
LQMFCRIQYIHGRSFIHRDIKPDNFLMGVGRRGSTVHVIDFGLSKKYRDF
NTHRHIPYRENKSLTGTARYASVNTHLGIEQSRRDDLESLGYVLIYFCKG
SLPWQGLKATTKKQKYDRIMEKKLNVSVETLCSGLPLEFQEYMAYCKNLK
FDEKPDYLFLARLFKDLSIKLEYHNDHLFDWTMLRYTKAMTFNKIKLLAM
KKFPTHFHYYKNEDKHNPSPEEIKQQTILN
Ligand information
Ligand IDCKI
InChIInChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2
InChIKeyOGKYMFFYOWUTKV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1c2c(c(Cl)cc1)ccnc2)NCCN
OpenEye OEToolkits 1.5.0c1cc(c2ccncc2c1S(=O)(=O)NCCN)Cl
CACTVS 3.341NCCN[S](=O)(=O)c1ccc(Cl)c2ccncc12
FormulaC11 H12 Cl N3 O2 S
NameN-(2-AMINOETHYL)-5-CHLOROISOQUINOLINE-8-SULFONAMIDE
ChEMBLCHEMBL489157
DrugBankDB03693
ZINCZINC000006415144
PDB chain4xhl Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xhl Structure of the Saccharomyces cerevisiae Hrr25:Mam1 monopolin subcomplex reveals a novel kinase regulator.
Resolution3.01 Å
Binding residue
(original residue number in PDB)		I15 I23 A36 L85 D91 L135 I148
Binding residue
(residue number reindexed from 1)		I11 I14 A27 L76 D82 L126 I139
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.43,IC50=37uM
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4xhl, PDBe:4xhl, PDBj:4xhl
PDBsum4xhl
PubMed27491543
UniProtP29295|HRR25_YEAST Casein kinase I homolog HRR25 (Gene Name=HRR25)

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