Structure of PDB 8k8u Chain A Binding Site BS05

Receptor Information
>8k8u Chain A (length=1004) Species: 10244 (Monkeypox virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDVRCINWFESHGENRFLYLKSRCRNGETVFIRFPHYFYYVVTDEIYQSL
SPPPFNARPMGKMRTIDIDETISYNLDIKDRKCSVADMWLIEEPKKRSIQ
NATMDEFFNISWFYISNGISPDGCYSLDEQYLTKINNGCYHCDDPRNCFA
KEIPRFDIPRSYLFLAIACHFDKKFPSVFINPISHTSYCYIDLSGKRLLF
TLINEEMLTEQEIQEAVDRGCLRIQSLMEMDYERELVLCSEIVLLRIAKQ
LLELTFDYVVTFNGHNFDLRYITNRLELLTGEKIIFRSPDKKEAVHLCIY
ERNQSSHKGVCGMANTTFHVNNNNGTIFFDLYSFIQKSEKLDSYKLDSIS
KNAFSCMGKVLNRGVREMTFIGDDTTDAKGKADTFAKVLTTGNYVTVDED
IICKVIRKDILENGFKVVLSCPTLPNDIYKLSFGKDDIDLAQMYKDYNLN
IALDMARYCIHDACLCQYLWEYYGVETKTDAGAATYVLPQSMVFEYRAST
IIKGPLLKLLLETKTILVRSETKQKFPYEGGKVFAPKQKMFSNNVLIFDY
NSLYPNVCIFGNLSPETLVGVVVSTNRLEEEINNQLLLQKYPPPRYITVH
CEPRLPNLISEIAIFDRSIEGTIPRLLRTFLAERARYKKMLKQATSSTEK
AIYDSMQYTYKIVANSVYGLMGFRNSALYSYASAKSCTSIGRRMILYLES
VLNGAELSNGMLRFANTLSNPFYMDDRDINPIVKTSLPIDYRFRFRSVYG
DTDSVFTEIDSQDVDKSIEIAKELERLINSRVLFNNFKIEFEAVYKNLIM
QSKKKYTTMKYSASSNSKSVPERINKGTSETRRDVSKFHKNMIKTYKTRL
SEMLSEGRMNSNQVCIDILRSLETDLRSEFDSRSSPLELFMLSRMHHSNY
KSADNPNMYLVTEYNKNNPETIELGERYYFAYICPANVPWTKKLVNIKTY
ETIIDRSFKLGSNQRIFYEVYFKRLTSEIVNLLDNKVLCISFFQRMFGSR
PTFY
Ligand information
Ligand IDCTP
InChIInChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyPCDQPRRSZKQHHS-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O
FormulaC9 H16 N3 O14 P3
NameCYTIDINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL223533
DrugBankDB02431
ZINCZINC000003861746
PDB chain8k8u Chain A Residue 1104 [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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PDB8k8u Structural basis for the inhibition mechanism of the DNA polymerase holoenzyme from mpox virus.
Resolution3.05 Å
Binding residue
(original residue number in PDB)		Y550 N551 S552 Y554 R634 K661 N665 D753
Binding residue
(residue number reindexed from 1)		Y550 N551 S552 Y554 R634 K661 N665 D753
Annotation score1
Gene Ontology
Molecular Function
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:8k8u, PDBe:8k8u, PDBj:8k8u
PDBsum8k8u
PubMed38579705
UniProtA0A7H0DN44|DPOL_MONPV DNA polymerase (Gene Name=OPG071)

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