Structure of PDB 1s76 Chain D Binding Site BS04

Receptor Information
>1s76 Chain D (length=829) Species: 10760 (Escherichia phage T7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDIELAAIPFNTLADHYGERLAREQLALEHESYEMGEARFRKMFERQLKA
GEVADNAAAKPLITTLLPKMIARINDWFEEVKAKRGKRPTAFQFLQEIKP
EAVAYITIKTTLACLTSADNTTVQAVASAIGRAIEDEARFGRIRDLEAKH
FKKNVEEQLNKRVGHVYKKAFMQVVEADMLSKGAWSSWHKEDSIHVGVRC
IEMLIESTGMVSLHRQSETIELAPEYAEAIATRAGALAGISPMFQPCVVP
PKPWTGITGGGYWANGRRPLALVRTHSKKALMRYEDVYMPEVYKAINIAQ
NTAWKINKKVLAVANVITKWKHCPVEDIPAIEREELPMTAWKRAAAAVYR
KDKARKSRRISLEFMLEQANKFANHKAIWFPYNMDWRGRVYAVSMFNPQG
NDMTKGLLTLAKGKPIGKEGYYWLKIHGANCAGVDKVPFPERIKFIEENH
ENIMACAKSPLENTWWAEQDSPFCFLAFCFEYAGVQHHGLSYNCSLPLAF
DGSCSGIQHFSAMLRDEVGGRAVNLLPSETVQDIYGIVAKKVNEILQADA
INGTDNEGTKALAGQWLAYGVTRSVTKRSVMTLAYGSKEFGFRQQVLEDT
IQPAIDSGKGLMFTQPNQAAGYMAKLIWESVSVTVVAAVEAMNWLKSAAK
LLAAEVKDKKTGEILRKRCAVHWVTPDGFPVWQEYKKPIQTRLNLMFLGQ
FRLQPTINTNKDSEIDAHKQESGIAPNFVHSQDGSHLRKTVVWAHEKYGI
ESFALIHDSFGTIPADAANLFKAVRETMVDTYESCDVLADFYDQFADQLH
ESQLDKMPALPAKGNLNLRDILESDFAFA
Ligand information
Ligand IDAPC
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
InChIKeyCAWZRIXWFRFUQB-IOSLPCCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[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
CACTVS 3.341Nc1ncnc2n(cnc12)[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 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
FormulaC11 H18 N5 O12 P3
NameDIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER;
ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL132722
DrugBankDB02596
ZINCZINC000008295117
PDB chain1s76 Chain R Residue 901 [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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PDB1s76 The structural mechanism of translocation and helicase activity in T7 RNA polymerase.
Resolution2.88 Å
Binding residue
(original residue number in PDB)		C540 S541 Y571 Y639 H784 D812
Binding residue
(residue number reindexed from 1)		C504 S505 Y535 Y585 H730 D758
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
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Cellular Component
External links
PDB RCSB:1s76, PDBe:1s76, PDBj:1s76
PDBsum1s76
PubMed15016374
UniProtP00573|RPOL_BPT7 T7 RNA polymerase (Gene Name=1)

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