Structure of PDB 8j8f Chain A Binding Site BS03

Receptor Information
>8j8f Chain A (length=1005) Species: 10244 (Monkeypox virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMDVRCINWFESHGENRFLYLKSRCRNGETVFIRFPHYFYYVVTDEIYQS
LSPPPFNARPMGKMRTIDIDETISYNLDIKDRKCSVADMWLIEEPKKRSI
QNATMDEFFNISWFYISNGISPDGCYSLDEQYLTKINNGCYHCDDPRNCF
AKEIPRFDIPRSYLFLDIECHFDKKFPSVFINPISHTSYCYIDLSGKRLL
FTLINEEMLTEQEIQEAVDRGCLRIQSLMEMDYERELVLCSEIVLLRIAK
QLLELTFDYVVTFNGHNFDLRYITNRLELLTGEKIIFRSPDKKEAVHLCI
YERNQSSHKGVCGMANTTFHVNNNNGTIFFDLYSFIQKSEKLDSYKLDSI
SKNAFSCMGKVLNRGVREMTFIGDDTTDAKGKADTFAKVLTTGNYVTVDE
DIICKVIRKDILENGFKVVLSCPTLPNDIYKLSFGKDDIDLAQMYKDYNL
NIALDMARYCIHDACLCQYLWEYYGVETKTDAGAATYVLPQSMVFEYRAS
TIIKGPLLKLLLETKTILVRSETKQKFPYEGGKVFAPKQKMFSNNVLIFD
YNSLYPNVCIFGNLSPETLVGVVVSTNRLEEEINNQLLLQKYPPPRYITV
HCEPRLPNLISEIAIFDRSIEGTIPRLLRTFLAERARYKKMLKQATSSTE
KAIYDSMQYTYKIVANSVYGLMGFRNSALYSYASAKSCTSIGRRMILYLE
SVLNGAELSNGMLRFANTLSNPFYMDDRDINPIVKTSLPIDYRFRFRSVY
GDTDSVFTEIDSQDVDKSIEIAKELERLINSRVLFNNFKIEFEAVYKNLI
MQSKKKYTTMKYSASSNSKSVPERINKGTSETRRDVSKFHKNMIKTYKTR
LSEMLSEGRMNSNQVCIDILRSLETDLRSEFDSRSSPLELFMLSRMHHSN
YKSADNPNMYLVTEYNKNNPETIELGERYYFAYICPANVPWTKKLVNIKT
YETIIDRSFKLGSNQRIFYEVYFKRLTSEIVNLLDNKVLCISFFQRMFGS
RPTFY
Ligand information
Ligand IDDCP
InChIInChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKeyRGWHQCVHVJXOKC-SHYZEUOFSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)CC2O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O2
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
FormulaC9 H16 N3 O13 P3
Name2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL560403
DrugBankDB03258
ZINCZINC000008215945
PDB chain8j8f Chain A Residue 1101 [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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PDB8j8f Structural basis of human monkeypox viral DNA replication inhibition by brincidofovir and cidofovir
Resolution2.98 Å
Binding residue
(original residue number in PDB)		S552 L553 Y554 K661 N665 D753
Binding residue
(residue number reindexed from 1)		S553 L554 Y555 K662 N666 D754
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
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:8j8f, PDBe:8j8f, PDBj:8j8f
PDBsum8j8f
PubMed38735603
UniProtQ5IXW8

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