Structure of PDB 7orl Chain A Binding Site BS04

Receptor Information

>7orl Chain A (length=2183) Species: 11577 (La Crosse virus)

MDYQEYQQFLARINTARDACVAKDIDVDLLMARKDYFGRELCKSLNIEYR
NDVPFIDIILDIRPEVDPLTIDAPHITPDNYLYINNVLYIIDYKVSVSNE
SSVITYDKYYELTRDISDRLSIPIEIVIIRIDPVSRDLHINSDRFKELYP
TIVVDINFNQFFDLKQLLYEKFGDDEEFLLKVAHGDFTLTAPWCKTGCPE
FWKHPIYKEFKMSMPVPERRLFEESVKFNAYESERWNTNLVKIREYTKKD
YSEHISKSAKNIFLASGFYKQPNKNEISEGWTLMVERVQDQREISKSLHD
QKPSIHFIWGAHNPGNSNNATFKLILLSKSLQSIKGISTYTEAFKSLGKM
MDIGDKAIEYEEFCMSLKSKKKLEPKQINNALVLWEQQFMINNDLIDKSE
KLKLFKNFCGIGKHKQFKNKMLEDLEVSKPKILDFDDANMYLASLTMMEQ
SKKILSKSNGLKPDNFILNEFGSRIKDANKETYDNMHKIFETGYWQCISD
FSTLMKNILSVSQYNRHNTFRIAMCANNNVFAIVFPSADIKTKKATVVYS
IIVLHKEEENIFNPGCLHGTFKCMNGYISISRAIRLDKERCQRIVSSPGL
FLTTCLLFKHDNPTLVMSDIMNFSIYTSLSITKSVLSLTEPARYMIMNSL
AISSNVKDYIAEKFSPYTKTLFSVYMTRLIKNACFDAYDQRQRVQLRDIY
LSDYDITQKGIKDNRELTSIWFPGSVTLKEYLTQIYLPFYFNAKGLHEKH
HVMVDLAKTILEIECEQRENIKEIWSTNCTKQTVNLKILIHSLCKNLLAD
TSRHNHLRNRIENRNNFRRSITTISTFTSSKSCLKIGDFRKEKELQKMRL
ANPMFVTDEQVCLEVGHCNYEMLRNAMPNYTDYISTKVFDRLYELLDKKV
LTDKPVIEQIMDMMIDHKKFYFTFFNKGQKTSKDREIFVGEYEAKMCMYA
VERIAKERCKLNPDEMISEPGDGKLKVLEQKSEQEIRFLVETTRQKNREI
DEAIEALALGKIEKLSLGKAKGLKMEINADMSKWSAQDVFYKYFWLIALD
PILYPQEKERILYFMCNYMDKELILPDELLFNLLDQKVAYQNDIIATMTN
QLNSNTVLIKRNWLQGNFNYTSSYVHSCAMSVYKEILKEAITLLDGSILV
NSLVHSDDNQTSITIVQDKMENDKIIDFAMKEFERACLTFGCQANMKKTY
VTNCIKEFVSLFNLYGEPFSIYGRFLLTSVGDCAYIGPYEDLASRISSAQ
TAIKHGCPPSLAWVSIAISHWMTSLTYNMLPGQSNDPIDYFPAENRKDIP
IELNGVLDAPLSMISTVGLESGNLYFLIKLLSKYTPVMQKRESVVNQIAE
VKNWKVEDLTDNEIFRLKILRYLVLDAEMDPSDIMGETSDMRGRSILTPR
KFTTAGSLRKLYSFSKYQDRLSSPGGMVELFTYLLEKPELLVTKGEDMKD
YMESVIFRYNSKRFKESLSIQNPAQLFIEQILFSHKPVIDFSGIRDKEKE
PDILGKVTFTEAYRLLMRDLSSLELTNDDIQVIYSYIILNDPMMITIANT
HILSIYGSPQRRMGMSCSTMPEFRNLKLIHHSPALVLRAYSKNNPDIQGA
DPTEMARDLVHLKEFVENTNLEEKMKVRIAMNEAEKGQRDIVFELKEMTR
FYQVCYEYVKSTEHKIKVFILPAKSYTTTDFCSLMQGNLIKDKEWYTVHY
LKQILSGGHKAIMQHNATSEQNIAFECFKLITHFADSFIDSLSRSAFLQL
IIDEFSYKDVKVSKLYDIIKNGYNRTDFIPLLFRTGDLRQADLDKYDAMK
SHERVTWNDWQTSRHLDMGSINLTITGYNRSITIIGEDNKLTYAELCLTR
KTPENITISGRKLLGSRHGLKFENMSKIQTYPGNYYITYRKKDRHQFVYQ
IHSHESITRRNEEHMAIIYNEITPVCVVNVAEVDGDQRILIRSLDYLNND
IFSLSRIKVGLDEFATIKKAHFSKMVSFEGPPIKTGLLDLTELMKSQDLL
NLNYDNIRNSNLISFSKLICCEGSDNINDGLEFLSDDPMNFTEGEAIHST
PIFNIYYSKRGERHMTYRNAIKLLIERETKIFEEAFTFSENGFISPENLG
CLEAVVSLIKLLKTNEWSTVIDKCIHICLIKNGMDHMYHSFDVPINWVMF
REFINSLPGTDIPPWNVMTENFKKKCIALINSK

Ligand information

• Ligand ID: GTG
• InChI: InChI=1S/C21H29N10O18P3/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(47-19)3-45-51(40,41)49-52(42,43)48-50(38,39)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H8-,22,23,25,26,27,28,36,37,38,39,40,41,42,43)/p+1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
• InChIKey: FHHZHGZBHYYWTG-INFSMZHSSA-O
• SMILES:
  CACTVS 3.385: C[n+]1cn([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5C(=O)NC(=Nc45)N)[C@@H](O)[C@H]2O)c6N=C(N)NC(=O)c16
  CACTVS 3.385: C[n+]1cn([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5C(=O)NC(=Nc45)N)[CH](O)[CH]2O)c6N=C(N)NC(=O)c16
  OpenEye OEToolkits 1.7.5: C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O
  ACDLabs 10.04: O=C1NC(=Nc2c1[n+](cn2C3OC(C(O)C3O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c5N=C(N)NC4=O)C(O)C6O)C)N
  OpenEye OEToolkits 1.7.5: C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O
• Formula: C21 H30 N10 O18 P3
• Name: 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE;
  MRNA CAP ANALOG N7-METHYL GPPPG
• DrugBank: DB03958
• ZINC: ZINC000085547903
• PDB chain: 7orl Chain P Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7orl Structural snapshots of La Crosse virus polymerase reveal the mechanisms underlying Peribunyaviridae replication and transcription.
• Resolution: 3.6 Å
• Binding residue (original residue number in PDB): Y714 W1847 Q1851 R1854 R1907 H1908 K2011 K2012 A2013 H2014 F2015
• Binding residue (residue number reindexed from 1): Y704 W1807 Q1811 R1814 R1867 H1868 K1968 K1969 A1970 H1971 F1972
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.7.48: RNA-directed RNA polymerase.
  3.1.-.-

Gene Ontology

Molecular Function

• GO:0003968 RNA-dependent RNA polymerase activity

Biological Process

• GO:0006351 DNA-templated transcription
• GO:0019079 viral genome replication
• GO:0039694 viral RNA genome replication

External links

• PDB: RCSB:7orl, PDBe:7orl, PDBj:7orl
• PDBsum: 7orl
• PubMed: 35173159
• UniProt: A5HC98|L_BUNLC RNA-directed RNA polymerase L (Gene Name=L)