Structure of PDB 2r7w Chain A Binding Site BS02

Receptor Information
>2r7w Chain A (length=1073) Species: 10922 (Simian rotavirus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKYNLILSEYLSFIYNSVQIPIYYSSNSELENRCIEFHSKCLENSKNGLS
LRKLFVEYNDVIENATLLSILSYSYDKYNAVERKLVKYAKGKPLEADLTV
NELDYENNKMTSELFPTAEEYTDSLMDPAILTSLSSNLNAVMFWLEKHEN
DVAEKLKVYKRRLDLFTIVASTINKYGVPRHNAKYRYEYDVMKDKPYYLV
TWANSSIEMLMSVFSHDDYLIAKELIVLSYSNRSTLAKLVSSPMSILVAL
VDINGTFITNEELELEFSNKYVRAIVPDQTFDELNQMLDNMRKAGLVDIP
KMIQDWLVDRSIEKFPLMAKIYSWSFHVGFRKQKMLDAALDQEMYREYTM
LIRDEVVKMLEEPVKHDDHLLRDSELAGLLSMSSASNGESRQLKFGRKTI
FSTKKNMHVMDDMANERYTPGIIPPVNVDKPIPLGRRDVPGRRTRIIFIL
PYEYFIAQHAVVEKMLIYAKHTREYAEFYSQSNQLLSYGDVTRFLSNNTM
VLYTDVSQWDSSQHNTQPFRKGIIMGLDILANMTNDAKVLQTLNLYKQTQ
INLMDSYVQIPDGNVIKKIQYGAVASGEKQTKAANSIANLALIKTVLSRI
SNKHSFATKIIRVDGDDNYAVLQFNTEVTKQMIQDVSNDVRETYARMNAK
VKALVSTVGIEIAKRYIAGGKIFFRAGINLLNNEKRGQSTQWDQAAILYS
NYIVNRLRGFETDREFILTKIMQMTSVAITGSLRLFPSERVLTTNSTFKV
FDSEDFIIEYGTTVDEVYIQRAFMSLSSQKSGIADEIAASSTFKNYVTRL
SEQLLFSKNNIVSRGIALTEKAKLNSYAPISLEKRRAQISALLTMLQKPV
TFKSSKITINDILRDIKPFFTVSDAHLPIQYQKFMPTLPDNVQYIIQCIG
SRTYQIEDDGSKSAISRLISKYSVYKPSIEELYKVISLHENEIQLYLISL
GIPKIDADTYVGSKIYSRDKYRILESYVYNLLSINYGCYQLFDFNSPDLE
KLIRIPFKGKIPAVTFILHLYAKLEVINYAIKNGSWISLFCNYPKSEMIK
LWKKMWNITSLRSPYTNANFFQE
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 chain2r7w Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2r7w Mechanism for coordinated RNA packaging and genome replication by rotavirus polymerase VP1.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Y16 Y82 S137 H185 Y189 R749
Binding residue
(residue number reindexed from 1)		Y15 Y78 S133 H181 Y185 R734
Annotation score1
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:0034062 5'-3' RNA polymerase activity
Biological Process
GO:0001172 RNA-templated transcription
GO:0006351 DNA-templated transcription
GO:0019079 viral genome replication
Cellular Component
GO:0044423 virion component

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2r7w, PDBe:2r7w, PDBj:2r7w
PDBsum2r7w
PubMed19000820
UniProtO37061|RDRP_ROTSP RNA-directed RNA polymerase

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