Structure of PDB 7luf Chain A Binding Site BS03

Receptor Information
>7luf Chain A (length=1044) Species: 10298 (Human alphaherpesvirus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TGPTQRHTYYSECDEFRFIAPRVLDEDAPPEKRAGVHDGHLKRAPKVYCG
GDERDVLRVGSGGFWPRRSRLWGGVDHAPAGFNPTVTVFHVYDILENVEH
AYGMRAAQFHARFMDAITPTGTVITLLGLTPEGHRVAVHVYGTRQYFYMN
KEEVDRHLQCRAPRDLCERMAAALRESPGASFRGISADHFEAEVVERTDV
YYYETRPALFYRVYVRSGRVLSYLCDNFCPAIKKYEGGVDATTRFILDNP
GFVTFGWYRLKPGRNNTLAQPRAPMAFGTSSDVEFNCTADNLAIEGGMSD
LPAYKLMCFDIACKAGGEDELAFPVAGHPEDLVIQISCLLYDLSTTALEH
VLLFSLGSCDLPESHLNELAARGLPTPVVLEFDSEFEMLLAFMTLVKQYG
PEFVTGYNIINFDWPFLLAKLTDIYKVPLDGYGRMNGRGVFRVWDIGQSH
FQKRSKIKVNGMVNIDMYGIITDKIKLSSYKLNAVAEAVLKDKKKDLSYR
DIPAYYAAGPAQRGVIGEYCIQDSLLVGQLFFKFLPHLELSAVARLAGIN
ITRTIYDGQQIRVFTCLLRLADQKGFILPDTQVGYQGARVHDPTSGFHVN
PVVGFDFASLYPSIIQAHNLCFSTLSLRADAVAHLEAGKDYLEIEVGGRR
LFFVKAHVRESLLSILLRDWLAMRKQIRSRIPQSSPEEAVLLDKQQAAIK
VVCNSVYGFTGVQHGLLPCLHVAATVTTIGREMLLATREYVHARWAAFEQ
LLADFPEAADMRAPGPYSMRIIYGDTDSIFVLCRGLTAAGLTAMGDKMAS
HISRALFLPPIKLECEKTFTKLLLIAKKKYIGVIYGGKMLIKGVDLVRKN
NCAFINRTSRALVDLLFYDDTVSGAAAALAERPAEEWLARPLPEGLQAFG
AVLVDAHRRITDPERDIQDFVLTAELSRHPRAYTNKRLAHLTVYYKLMAR
RAQVPSIKDRIPYVIVAQTREVEETVARLAALRELVSELAEDPAYAIAHG
VALNTDYYFSHLLGAACVTFKALFGNNAKITESLLKRFIPEVWH
Ligand information
Ligand IDYE4
InChIInChI=1S/C23H24ClN3O3/c1-26-15-20(23(29)25-13-16-2-5-18(24)6-3-16)22(28)19-12-17(4-7-21(19)26)14-27-8-10-30-11-9-27/h2-7,12,15H,8-11,13-14H2,1H3,(H,25,29)
InChIKeySXLQSQMKOYVAAW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c4(ccc(CNC(C1=CN(C)c2ccc(cc2C1=O)CN3CCOCC3)=O)cc4)Cl
OpenEye OEToolkits 2.0.7CN1C=C(C(=O)c2c1ccc(c2)CN3CCOCC3)C(=O)NCc4ccc(cc4)Cl
CACTVS 3.385CN1C=C(C(=O)NCc2ccc(Cl)cc2)C(=O)c3cc(CN4CCOCC4)ccc13
FormulaC23 H24 Cl N3 O3
NameN-(4-chlorobenzyl)-1-methyl-6-(morpholinomethyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
ChEMBLCHEMBL194433
DrugBank
ZINCZINC000028526188
PDB chain7luf Chain C Residue 1201 [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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PDB7luf Structural understanding of non-nucleoside inhibition in an elongating herpesvirus polymerase.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		Q617 Q618 L721 Y722 S816 G819 F820 V823
Binding residue
(residue number reindexed from 1)		Q559 Q560 L610 Y611 S705 G708 F709 V712
Annotation score1
Binding affinityBindingDB: IC50=600nM
Enzymatic activity
Enzyme Commision number 2.7.7.7: DNA-directed DNA polymerase.
3.1.26.4: ribonuclease H.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003676 nucleic acid binding
GO:0003677 DNA binding
GO:0003887 DNA-directed DNA polymerase activity
GO:0004519 endonuclease activity
GO:0004523 RNA-DNA hybrid ribonuclease activity
GO:0005515 protein binding
GO:0008409 5'-3' exonuclease activity
GO:0034061 DNA polymerase activity
Biological Process
GO:0006260 DNA replication
GO:0006261 DNA-templated DNA replication
GO:0039686 bidirectional double-stranded viral DNA replication
GO:0039693 viral DNA genome replication
Cellular Component
GO:0042025 host cell nucleus
GO:0042575 DNA polymerase complex

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7luf, PDBe:7luf, PDBj:7luf
PDBsum7luf
PubMed34031403
UniProtP04293|DPOL_HHV11 DNA polymerase catalytic subunit (Gene Name=UL30)

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