Structure of PDB 3q23 Chain B Binding Site BS02

Receptor Information
>3q23 Chain B (length=1094) Species: 10752 (Enquatrovirus N4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TEELKEGIDAVYPSLVGTADSKAEGIKNYFKLSFTLPEEQKSRTVGSEAP
LKDVAQALSSRARYELFTEKETANPAFNGEVIKRYKELMEHGEGIADILR
SRLAKFLNTKDVGKRFAQGTEANRWVGGKLLNIVEQDGDTFKYNEQLLQT
AVLAGLQWRLTATSNTAIKDAKDVAAITGIDQALLPEGLVEQFDTGMTLT
EAVSSLAQKIESYWGLSRNPNAPLGYTKGIPTAMAAEILAAFVESTDVVE
NIVDMSEIDPDNKKTIGLYTITELDSFDPINSFPTAIEEAVLVNPTEKMF
FGDDIPPVANTQLRNPAVRNTPEQKAALKAEQATEFYVHTPMVQFYETLG
KDRILELMGAGTLNKELLNDNHAKSLEGKNRSVEDSYNQLFSVIEQVRAQ
SEDISTVPIHYAYNMTRVGRMQMLGKYNPQSAKLVREAILPTKATLDLSN
QNNEDFSAFQLGLAQALDIKVHTMTREVMSDELTKLLEGNLKPAIDMMVE
FNTTGSLPENAVDVLNTALGDRKSFVALMALMEYSRYLVAEDKSAFVTPL
YVEADGVTNGPINAMMLMTGGLFTPDWIRNIAKGGLFIGSPNKTMNEHRS
TADNNDLYQASTNALMESLGKLRSNYASNMPIQSQIDSLLSLMDLFLPDI
NLGENGALELKRGIAKNPLTITIYGSGARGIAGKLVSSVTDAIYERMSDV
LKARAKDPNISAAMAMFGKQAASEAHAEELLARFLKDMETLTSTVPVKRK
GVLELQSTGTGAKGKINPKTYTIKGEQLKALQENMLHFFVEPLRNGITQT
VGESLVYSTEQLQKATQIQSVVLEDMFKQRVQEKLAEKAKDPTWKKGDFL
TQKELNDIQASLNNLAPMIETGSQTFYIAGSENAEVANQVLATNLDDRMR
VPMSIYAPAQAGVAGIPFMTIGTGDGMMMQTLSTMKGAPKNTLKIFDGMN
IGLNDITDASRKANEAVYTSWQGNPIKNVYESYAKFMKNVDFSKLSPEAL
EAIGKSALEYDQRENATVDDIANAASLIERNLRNIALGVDIRHKVLDKVN
LSIDQMAAVGAPYQNNGKIDLSNMTPEQQADELNKLFREELEAR
Ligand information
Ligand IDG2P
InChIInChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-30(20,21)3-31(22,23)29-32(24,25)26/h2,4,6-7,10,17-18H,1,3H2,(H,20,21)(H,22,23)(H2,24,25,26)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1
InChIKeyGXTIEXDFEKYVGY-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@](O)(=O)C[P@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(C[P@@](=O)(O)OP(=O)(O)O)O)O)O)N=C(NC2=O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
FormulaC11 H18 N5 O13 P3
NamePHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER
ChEMBLCHEMBL1232908
DrugBankDB03532
ZINCZINC000016051609
PDB chain3q23 Chain B Residue 1108 [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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PDB3q23 X-ray crystal structures elucidate the nucleotidyl transfer reaction of transcript initiation using two nucleotides.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R424 K437 E557 F950 D951
Binding residue
(residue number reindexed from 1)		R420 K433 E553 F946 D947
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.6: DNA-directed RNA polymerase.
External links
PDB RCSB:3q23, PDBe:3q23, PDBj:3q23
PDBsum3q23
PubMed21321236
UniProtQ859P9|RPOLV_BPN4 Virion DNA-directed RNA polymerase (Gene Name=50)

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