Structure of PDB 8wpf Chain A Binding Site BS03

Receptor Information
>8wpf Chain A (length=1006) Species: 10244 (Monkeypox virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDVRCINWFESHGENRFLYLKSRCRNGETVFIRFPHYFYYVVTDEIYQSL
SPPPFNARPMGKMRTIDIDETISYNLDIKDRKCSVADMWLIEEPKKRSIQ
NATMDEFFNISWFYISNGISPDGCYSLDEQYLTKINNGCYHCDDPRNCFA
KEIPRFDIPRSYLFLDIECHFDKKFPSVFINPISHTSYCYIDLSGKRLLF
TLINEEMLTEQEIQEAVDRGCLRIQSLMEMDYERELVLCSEIVLLRIAKQ
LLELTFDYVVTFNGHNFDLRYITNRLELLTGEKIIFRSPDKKEAVHLCIY
ERNQSSHKGVCGMANTTFHVNNNNGTIFFDLYSFIQKSEKLDSYKLDSIS
KNAFSCMGKVLNRGVREMTFIGDDTTDAKGKADTFAKVLTTGNYVTVDED
IICKVIRKDILENGFKVVLSCPTLPNDIYKLSFGKDDIDLAQMYKDYNLN
IALDMARYCIHDACLCQYLWEYYGVETKTDAGAATYVLPQSMVFEYRAST
IIKGPLLKLLLETKTILVRSETKQKFPYEGGKVFAPKQKMFSNNVLIFDY
NSLYPNVCIFGNLSPETLVGVVVSTNRLEEEINNQLLLQKYPPPRYITVH
CEPRLPNLISEIAIFDRSIEGTIPRLLRTFLAERARYKKMLKQATSSTEK
AIYDSMQYTYKIVANSVYGLMGFRNSALYSYASAKSCTSIGRRMILYLES
VLNGAELSNGMLRFANTLSNPFYMDDRDINPIVKTSLPIDYRFRFRSVYG
DTDSVFTEIDSQDVDKSIEIAKELERLINSRVLFNNFKIEFEAVYKNLIM
QSKKKYTTMKYSASSNSKSVPERINKGTSETRRDVSKFHKNMIKTYKTRL
SEMLSEGRMNSNQVCIDILRSLETDLRSEFDSRSSPLELFMLSRMHHSNY
KSADNPNMYLVTEYNKNNPETIELGERYYFAYICPANVPWTKKLVNIKTY
ETIIDRSFKLGSNQRIFYEVYFKRLTSEIVNLLDNKVLCISFFQRMFGSR
PTFYEA
Ligand information
Ligand IDD3T
InChIInChI=1S/C10H17N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1
InChIKeyURGJWIFLBWJRMF-JGVFFNPUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CCC(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
CACTVS 3.341CC1=CN([C@H]2CC[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O
CACTVS 3.341CC1=CN([CH]2CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
FormulaC10 H17 N2 O13 P3
Name2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL566812
DrugBank
ZINCZINC000013519271
PDB chain8wpf Chain A Residue 2001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8wpf Structural insights into the assembly and mechanism of monkeypox virus DNA polymerase complex F8-A22-E4-H5
Resolution3.0 Å
Binding residue
(original residue number in PDB)		D549 Y550 S552 Y554 R634 K661 I662 N665 Y668 D753
Binding residue
(residue number reindexed from 1)		D549 Y550 S552 Y554 R634 K661 I662 N665 Y668 D753
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.7: DNA-directed DNA polymerase.
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:0016787 hydrolase activity
Biological Process
GO:0006260 DNA replication
GO:0006261 DNA-templated DNA replication
GO:0006310 DNA recombination
GO:0039693 viral DNA genome replication

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8wpf, PDBe:8wpf, PDBj:8wpf
PDBsum8wpf
PubMed37995690
UniProtA0A7H0DN44|DPOL_MONPV DNA polymerase (Gene Name=OPG071)

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