Structure of PDB 1mwh Chain A Binding Site BS02

Receptor Information

>1mwh Chain A (length=1256) Species: 10891 (Reovirus sp.)

SSMILTQFGPFIESISGITDQSNDVFEDAAKAFSMFTRSDVYKALDEIPF
SDDAMLPIPPTIYTKPSHDSYYYIDALNRVRRKTYQGPDDVYVPNCSIVE
LLEPHETLTSYGRLSEAIENRAKDGDSQARIATTYGRIAESQARQIKAPL
EKFVLALLVAEAGGSLYDPVLQKYDEIPDLSHNCPLWCFREICRHISGPL
PDRAPYLYLSAGVFWLMSPRMTSAIPPLLSDLVNLAILQQTAGLDPSLVK
LGVQICLHAAASSSYSWFILKTKSIFPQNTLHSMYESLEGGYCPNLEWLE
PRSDYKFMYMGVMPLSAKYARSAPSNDKKARELGEKYGLSSVVGELRKRT
KTYVKHDFASVRYIRDAMACTSGIFLVRTPTETVLQEYTQSPEIKVPIPQ
KDWTGPIGEIRILKDTTSSIARYLYRTWYLAAARMAAQPRTWDPLFQAIM
RSQYVTARGGSGAALRESLYAINVSLPDFKGLPVKAATKIFQAAQLANLP
FSHTSVAILADTSMGLRNQVQRRPRSIMPLNVPQQQVSAPHTLTADYINY
HMNLSPTSGSAVIEKVIPLGVYASSPPNQSINIDISACDASITWDFFLSV
IMAAIHEGVASSSIGKPFMGVPASIVNDESVVGVRAARPISGMQNMIQHL
SKLYKRGFSYRVNDSFSPGNDFTHMTTTFPSGSTATSTEHTANNSTMMET
FLTVWGPEHTDDPDVLRLMKSLTIQRNYVCQGDDGLMIIDGTTAGKVNSE
TIQNDLELISKYGEEFGWKYDIAYDGTAEYLKLYFIFGCRIPNLSRHPIV
GKERANSSAEEPWPAILDQIMGVFFNGVHDGLQWQRWIRYSWALCCAFSR
QRTMIGESVGYLQYPMWSFVYWGLPLVKAFGSDPWIFSWYMPTGDLGMYS
WISLIRPLMTRWMVANGYVTDRCSTVFGNADYRRCFNELKLYQGYYMAQL
PRNPKEVREQFTQALSDYLMQNPELKSRVLRGRSEWEKYGAGIIHNPPSL
FDVPHKWYQGAQEAAIATREELAEMDETLMRARRHSYSSFSKLLEAYLLV
KWRMCEAREPSVDLRLPLCAGIDPLNSDPFLKMVSVGPMLQSTRKYFAQT
LFMAKTVSGLDVNAIDSALLRLRTLGADKKALTAQLLMVGLQESEADALA
GKIMLQDVNTVQLARVVNLAVPDTWMSLDFDSMFKHHVKLLPKDGRHLNT
DIPPRMGWLRAILRFLGAGMVMTATGVAVDIYLEDIHGGGRSLGQRFMTW
MRQEGR

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: 1mwh Chain A Residue 1425

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1mwh RNA Synthesis in a Cage-Structural Studies of Reovirus Polymerase lambda3
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): S35 M36 W814 R851 Q852 R853 Y862 D1035
• Binding residue (residue number reindexed from 1): S34 M35 W813 R850 Q851 R852 Y861 D1026
• Annotation score: 1

Enzymatic activity

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

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0003723 RNA binding
• GO:0003968 RNA-dependent RNA polymerase activity
• GO:0016787 hydrolase activity
• GO:0034062 5'-3' RNA polymerase activity

Biological Process

• GO:0001172 RNA-templated transcription
• GO:0019079 viral genome replication
• GO:0032774 RNA biosynthetic process

Cellular Component

• GO:0019013 viral nucleocapsid
• GO:0019028 viral capsid

External links

• PDB: RCSB:1mwh, PDBe:1mwh, PDBj:1mwh
• PDBsum: 1mwh
• PubMed: 12464184
• UniProt: P0CK31|RDRP_REOVD RNA-directed RNA polymerase lambda-3 (Gene Name=L1)