Structure of PDB 4qqz Chain E Binding Site BS04

Receptor Information
>4qqz Chain E (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
AAYHVADLLGKATGRPGRFLALPTMATADQMHTRLKEYARYRVENPRSST
LALLHSMAWLNPDYAPADPFAATDWLMGRKRGLLAPWAVGTIDQALMAVL
RAKHNALRLFGLAGKVVVVDEAHAVDPYMQVLLEQLLRWLGTLDVPVVLL
SATLHHSIANSLVKAYLEGARGRRWNRSEPQPVSEVSYPGWLHVDARIGK
VTRSSDVDPLPIATTPRKPLEVRLVDVPVKEGALNRSTVLAKELTPLVKQ
GGCAAIICTTVAEAQGVYDLLSQWFATLAPDLYLLHSRFPNRQRTEITAT
IVDLFGKEGAQSGRRPTRGAVLVATQVVEQSLDLDVDLMISDLAPVSLLL
QRAGRCWRHEHLGIINRPQWAKQPELVVLTPEQNRAPWFPRSWTSVYPLA
LLQRTYTLLRRRNGAPVQIPEDVQQLVDDVYDDDSLAEDLEADMERMGEE
LAQRGLARNAVIPDPDDAEDNLNGLTEFVLATRFGAGSVRVLCYYVDTAG
NRWLDPECTVEFPEQGTGREGRFTMADCRDLVARTIPVRMGPWASQLTED
NHPPEAWRESFYLRDLVLIPQRVTDEGAVLPTETGGREWLLDPCKGLIF
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain4qqz Chain E 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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PDB4qqz Structures of CRISPR Cas3 offer mechanistic insights into Cascade-activated DNA unwinding and degradation.
Resolution2.93 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4qqz, PDBe:4qqz, PDBj:4qqz
PDBsum4qqz
PubMed25132177
UniProtQ47PJ0

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