Structure of PDB 2px2 Chain B Binding Site BS01

Receptor Information
>2px2 Chain B (length=251) Species: 301478 (Murray valley encephalitis virus (strain MVE-1-51)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRTLGEQWKEKLNAMGKEEFFSYRKEAILEVDRTEAHPVSRGTAKLRWLV
ERRFVQPIGKVVDLGCGRGGWSYYAATMKNVQEVRGYTKGGPGHEEPMLM
QSYGWNIVTMKSGVDVFYKPSEISDTLLCDIGESSPSAEIEEQRTLRILE
MVSDWLSRGPKEFCIKILCPYMPKVIEKLESLQRRFGGGLVRVPLSRNSN
HEMYWVSGASGNIVHAVNMTSQVLIGRMDKKIWKGPKYEEDVNLGSGTRA
V
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain2px2 Chain B Residue 500 [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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PDB2px2 Crystal structure of the Murray Valley encephalitis virus NS5 methyltransferase domain in complex with cap analogues.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S56 G58 G81 G86 W87 T104 K105 H110 E111 V130 D131 V132 F133 D146 I147
Binding residue
(residue number reindexed from 1)		S40 G42 G65 G70 W71 T88 K89 H94 E95 V114 D115 V116 F117 D130 I131
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.56: mRNA (guanine-N(7))-methyltransferase.
2.1.1.57: methyltransferase cap1.
2.7.7.48: RNA-directed RNA polymerase.
3.4.21.91: flavivirin.
3.6.1.15: nucleoside-triphosphate phosphatase.
3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0004482 mRNA 5'-cap (guanine-N7-)-methyltransferase activity
GO:0004483 mRNA (nucleoside-2'-O-)-methyltransferase activity
GO:0008168 methyltransferase activity
Biological Process
GO:0032259 methylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:2px2, PDBe:2px2, PDBj:2px2
PDBsum2px2
PubMed17622627
UniProtP05769|POLG_MVEV5 Genome polyprotein

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