Structure of PDB 4qqy Chain E Binding Site BS04

Receptor Information
>4qqy Chain E (length=902) Species: 269800 (Thermobifida fusca YX) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPLDLRFWAKERGLRGKTYPLVCHSLDAAAAALVLWNEYLSPGLRDTIAS
SMETDEEHAGHCIAFWAGLHDIGKLTREFQQQIAIDLSAYPGEELSGEQR
SHAAATGKWLPFALPSLGYPNGGLVTGLVAQMLGGHHGTFHPHPSFQSRN
PLAEFGFSSPHWEKQRHALLHAVFDATGRPTPPDMLDGPTASVVCGLVIL
ADWLVSQEDFLLERLTSLPADGSASALRAHFETSLRRIPSLLDAAGLRPI
TVPPATFTESFPHLSKPNGLQASLAKHLPCLCTGPGLVLITAPMGEGKTE
AAYHVADLLGKATGRPGRFLALPTMATADQMHTRLKEYARYRVENTRSST
LALLHSMAWLNPDYAPADPFAATDWLMGRKRGLLAPWAVGTIDQALMAVL
RAKHNALRLFGLAGKVVVVDEAHAVDPYMQVLLEQLLRWLGTLDVPVVLL
SATLHHSIANSLVKAYLEGARGRRWNRSEPQPVSEVSYPGWLHVDARIGK
VTRSSDVDPLPIATTPRKPLEVRLVDVPVKEGALNRSTVLAKELTPLVKQ
GGCAAIICTTVAEAQGVYDLLSQWFATLGEDAPDLYLLHSRFPNRQRTEI
TATIVDLFGKEGAQSGRRPTRGAVLVATQVVEQSLDLDVDLMISDLAPVS
LLLQRAGRCWRHEHLGIINRPQWAKQPELVVLTPEQNRAPWFPRSWTSVY
PLALLQRTYTLLRRRNGAPVQIPEDVQQLVDDVYDDDSLAEDLEADMERM
GEELAQRGLARNAVIPDPDDAEDNLNGLTEFVLATRFGAGSVRVLCYYVD
TAGNRWLDPECTVEFPEQGTGREGRFTMADCRDLVARTIPVRMGPWASQL
TEDNHPPEAWRESFYLRDLVLIPQRVTDEGAVLPTETGGREWLLDPCKGL
IF
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4qqy Chain E Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qqy Structures of CRISPR Cas3 offer mechanistic insights into Cascade-activated DNA unwinding and degradation.
Resolution3.12 Å
Binding residue
(original residue number in PDB)		L277 Q284 G308 G310 E313
Binding residue
(residue number reindexed from 1)		L264 Q271 G295 G297 E300
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003724 RNA helicase activity
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0000027 ribosomal large subunit assembly
GO:0051607 defense response to virus
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4qqy, PDBe:4qqy, PDBj:4qqy
PDBsum4qqy
PubMed25132177
UniProtQ47PJ0

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