Structure of PDB 2pi4 Chain A Binding Site BS03

Receptor Information
>2pi4 Chain A (length=862) Species: 10760 (Escherichia phage T7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IAKNDFSDIELAAIPFNTLADHYGERLAREQLALEHESYEMGEARFRKMF
PLITTLLPKMIARINDWFEEVKAKRGKRPTAFQFLQEIKPEAVAYITIKT
TLACLTSADNTTVQAVASAIGRAIEDEARFGRIRDLEAKHFKKNVEEQLN
KRVGHVYKKAFMQVVEADMLSKGLLGGEAWSSWHKEDSIHVGVRCIEMLI
ESTGMVSLHRQNAGVVGQDSETIELAPEYAEAIATRAGALAGISPMFQPC
VVPPKPWTGITGGGYWANGRRPLALVRTHSKKALMRYEDVYMPEVYKAIN
IAQNTAWKINKKVLAVANVITKWKHCPVEDIPAIEREELPMKPEDIDMNP
EALTAWKRAAAAVYRKDKARKSRRISLEFMLEQANKFANHKAIWFPYNMD
WRGRVYAVSMFNPQGNDMTKGLLTLAKGKPIGKEGYYWLKIHGANCAGVD
KVPFPERIKFIEENHENIMACAKSPLENTWWAEQDSPFCFLAFCFEYAGV
QHHGLSYNCSLPLAFDGSCSGIQHFSAMLRDEVGGRAVNLLPSETVQDIY
GIVAKKVNEILQADAINGTDNEVVTVTDENTGEISEKVKLGTKALAGQWL
AYGVTRSVTKRSVMTLAYGSKEFGFRQQVLEDTIQPAIDSGKGLMFTQPN
QAAGYMAKLIWESVSVTVVAAVEAMNWLKSAAKLLAAEVKDKKTGEILRK
RCAVHWVTPDGFPVWQEYKKPIQTRLNLMFLGQFRLQPTINTNKDSEIDA
HKQESGIAPNFVHSQDGSHLRKTVVWAHEKYGIESFALIHDSFGTIPADA
ANLFKAVRETMVDTYESCDVLADFYDQFADQLHESQLDKMPALPAKGNLN
LRDILESDFAFA
Ligand information
Ligand IDGH3
InChIInChI=1S/C10H16N5O13P3/c11-10-13-7-6(8(17)14-10)12-3-15(7)9-5(16)1-4(26-9)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-5,9,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,9+/m0/s1
InChIKeyQGYIFQKZZSSUCR-OBXARNEKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H](C[C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[CH]3O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)C[C@H]3O
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(CC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
FormulaC10 H16 N5 O13 P3
Name3'-DEOXY-GUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL480707
DrugBank
ZINCZINC000031430873
PDB chain2pi4 Chain A Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2pi4 Mechanism for de novo RNA synthesis and initiating nucleotide specificity by t7 RNA polymerase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y571 Y639
Binding residue
(residue number reindexed from 1)		Y550 Y618
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.6: DNA-directed RNA polymerase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003899 DNA-directed 5'-3' RNA polymerase activity
GO:0016779 nucleotidyltransferase activity
GO:0034062 5'-3' RNA polymerase activity
Biological Process
GO:0006351 DNA-templated transcription
GO:0019083 viral transcription
GO:0039695 DNA-templated viral transcription
Cellular Component
GO:0000428 DNA-directed RNA polymerase complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2pi4, PDBe:2pi4, PDBj:2pi4
PDBsum2pi4
PubMed17512007
UniProtP00573|RPOL_BPT7 T7 RNA polymerase (Gene Name=1)

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