Structure of PDB 1p16 Chain B Binding Site BS03

Receptor Information
>1p16 Chain B (length=377) Species: 5476 (Candida albicans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVQLEEREIPVIPGNKLDEEETKELRLMVAELLGRRNTGFPGSQPVSFER
RHLEETLMQKDYFVCEKTDGLRCLLFLINDPDKGEGVFLVTRENDYYFIP
NIHFPLSVNETREKPTYHHGTLLDGELVLENRNVSEPVLRYVIFDALAIH
GKCIIDRPLPKRLGYITENVMKPFDNFKKHNPDIVNSPEFPFKVGFKTML
TSYHADDVLSKMDKLFHASDGLIYTCAETPYVFGTDQTLLKWKPAEENTV
DFQLEFVFNEVQYLDYDAKPNLIKLRVWQGSNVHTDFAKLDLSDDDWERL
KALEQPLQGRIAECRQSTTKKGYWEMLRFRNDKSNGNHISVVEKILVSIK
DGVKEKEVIEWCPKISRAWKKRENDRR
Ligand information
Ligand IDGTP
InChIInChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O14 P3
NameGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL1233147
DrugBankDB04137
ZINCZINC000060094177
PDB chain1p16 Chain B Residue 5001 [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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PDB1p16 Structure of an mRNA capping enzyme bound to the phosphorylated carboxy-terminal domain of RNA polymerase II.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		P45 K67 E126 F144 I223 K241 K243
Binding residue
(residue number reindexed from 1)		P45 K67 E126 F144 I223 K241 K243
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.7.50: mRNA guanylyltransferase.
Gene Ontology
Molecular Function
GO:0004484 mRNA guanylyltransferase activity
GO:0005524 ATP binding
Biological Process
GO:0006370 7-methylguanosine mRNA capping
Cellular Component
GO:0031533 mRNA capping enzyme complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1p16, PDBe:1p16, PDBj:1p16
PDBsum1p16
PubMed12820968
UniProtP78587|MCE1_CANAX mRNA-capping enzyme subunit alpha (Gene Name=CGT1)

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