Structure of PDB 4qqx Chain C Binding Site BS04

Receptor Information
>4qqx Chain C (length=899) 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
AAYHVADLLGKATGRPGRFLALPTMATADQMHTRLKEYARYRVENTSSTL
ALLHSMAWLNPDYAPADPFAATDWLMGRKRGLLAPWAVGTIDQALMAVLR
AKHNALRLFGLAGKVVVVDEAHAVDPYMQVLLEQLLRWLGTLDVPVVLLS
ATLHHSIANSLVKAYLEGARGRRWNRSEPQPVSEVSYPGWLHVDARIGKV
TRSSDVDPLPIATTPRKPLEVRLVDVPVKEGALNRSTVLAKELTPLVKQG
GCAAIICTTVAEAQGVYDLLSQWFATLGEPDLYLLHSRFPNRQRTEITAT
IVDLFGKEGAQSGRRPTRGAVLVATQVVEQSLDLDVDLMISDLAPVSLLL
QRAGRCWRHEHLGIINRPQWAKQPELVVLTPEQNAPWFPRSWTSVYPLAL
LQRTYTLLRRRNGAPVQIPEDVQQLVDDVYDDDSLAEDLEADMERMGEEL
AQRGLARNAVIPDPDDAEDNLNGLTEFSVLATRFGAGSVRVLCYYVDTAG
NRWLDPECTVEFPEQGTGREGRFTMADCRDLVARTIPVRMGPWASQLTED
NHPPEAWRESFYLRDLVLIPQRVTDEGAVLPTETGGREWLLDPCKGLIF
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(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)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain4qqx Chain C Residue 1003 [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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PDB4qqx Structures of CRISPR Cas3 offer mechanistic insights into Cascade-activated DNA unwinding and degradation.
Resolution3.34 Å
Binding residue
(original residue number in PDB)		L277 K279 N281 M307 G308 E309 G310 K311 T312 E313 R347 D451
Binding residue
(residue number reindexed from 1)		L264 K266 N268 M294 G295 E296 G297 K298 T299 E300 R334 D419
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4qqx, PDBe:4qqx, PDBj:4qqx
PDBsum4qqx
PubMed25132177
UniProtQ47PJ0

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