Structure of PDB 4k4y Chain E Binding Site BS03

Receptor Information
>4k4y Chain E (length=463) Species: 12072 (Coxsackievirus B3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEIEFIESSKDAGFPVINTPSKTKLEPSVFHQVFEGNKEPAVLRSGDPRL
KANFEEAIFSKYIGNVNTHVDEYMLEAVDHYAGQLATLDISTEPMKLEDA
VYGTEGLEALDLTTSAGYPYVALGIKKRDILSKKTKDLTKLKECMDKYGL
NLPMVTYVKDELRSIEKVAKGKSRLIEASSLNDSVAMRQTFGNLYKTFHL
NPGVVTGSAVGCDPDLFWSKIPVMLDGHLIAFDYSGYDASLSPVWFACLK
MILEKLGYTHKETNYIDYLCNSHHLYRDKHYFVRGGMPSGCSGTSIFNSM
INNIIIRTLMLKVYKGIDLDQFRMIAYGDDVIASYPWPIDASLLAEAGKG
YGLIMTPADKGECFNEVTWTNVTFLKRYFRADEQYPFLVHPVMPMKDIHE
SIRWTKDPKNTQDHVRSLCLLAWHNGEHEYEEFIRKIRSVPVGRCLTLPA
FSTLRRKWLDSFG
Ligand information
Ligand IDDCT
InChIInChI=1S/C9H16N3O12P3/c10-7-3-4-12(9(13)11-7)8-2-1-6(22-8)5-21-26(17,18)24-27(19,20)23-25(14,15)16/h3-4,6,8H,1-2,5H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1
InChIKeyARLKCWCREKRROD-POYBYMJQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N
OpenEye OEToolkits 1.5.0C1C[C@@H](O[C@@H]1CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@H]2CC[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O2
FormulaC9 H16 N3 O12 P3
Name2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE
ChEMBLCHEMBL1201384
DrugBank
ZINCZINC000013516800
PDB chain4k4y Chain E Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4k4y Structures of coxsackievirus, rhinovirus, and poliovirus polymerase elongation complexes solved by engineering RNA mediated crystal contacts.
Resolution2.72 Å
Binding residue
(original residue number in PDB)		K159 R163 K167 R174 D329
Binding residue
(residue number reindexed from 1)		K159 R163 K167 R174 D329
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.48: RNA-directed RNA polymerase.
3.4.22.28: picornain 3C.
3.4.22.29: picornain 2A.
3.6.1.15: nucleoside-triphosphate phosphatase.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0003968 RNA-dependent RNA polymerase activity
Biological Process
GO:0006351 DNA-templated transcription
GO:0039694 viral RNA genome replication

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Molecular Function
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Biological Process
External links
PDB RCSB:4k4y, PDBe:4k4y, PDBj:4k4y
PDBsum4k4y
PubMed23667424
UniProtQ5UEA2

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