Structure of PDB 4x4u Chain A Binding Site BS02

Receptor Information
>4x4u Chain A (length=435) Species: 224325 (Archaeoglobus fulgidus DSM 4304) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKVEEILEKALELVIPDEEEVRKGREAEEELRRRLDELGVEYVFVGSYAR
NTWLKGSLEIDVFLLFPEEFSKEELRERGLEIGKAVLDSYEIRYHPYVHG
VVKGVEVDVVPCYKLKEPKNIKSAVDRTPFHHKWLEGRIKGKENEVRLLK
GFLKANGIYGAEYKVRGFSGYLCELLIVFYGSFLETVKNARRWTRRTVID
VAKGEVRKGEEFFVVDPVDEKRNVAANLSLDNLARFVHLCREFMEAPSLG
FFKPKHPLEIEPERLRKIVEERGTAVFAVKFRKPDIVDDNLYPQLERASR
KIFEFLERENFMPLRSAFKASEEFCYLLFECQIKEISRVFRRMGPQFEDE
RNVKKFLSRNRAFRPFIENGRWWAFEMRKFTTPEEGVRSYASTHWHTLGK
NVGESIREYFEIISGEKLFKEPVTAELCEMMGVKD
Ligand information
Ligand IDAPC
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
InChIKeyCAWZRIXWFRFUQB-IOSLPCCCSA-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)(C[P@](=O)(O)OP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)C[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)(CP(=O)(O)OP(=O)(O)O)O)O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
FormulaC11 H18 N5 O12 P3
NameDIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER;
ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL132722
DrugBankDB02596
ZINCZINC000008295117
PDB chain4x4u Chain A Residue 501 [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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PDB4x4u On-Enzyme Refolding Permits Small RNA and tRNA Surveillance by the CCA-Adding Enzyme.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		G46 S47 R50 T130 H133 K152 Y161 Y173
Binding residue
(residue number reindexed from 1)		G46 S47 R50 T128 H131 K150 Y159 Y171
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.7.72: CCA tRNA nucleotidyltransferase.
Gene Ontology
Molecular Function
GO:0000049 tRNA binding
GO:0000287 magnesium ion binding
GO:0003723 RNA binding
GO:0004810 CCA tRNA nucleotidyltransferase activity
GO:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
GO:0046872 metal ion binding
GO:0160016 CCACCA tRNA nucleotidyltransferase activity
Biological Process
GO:0001680 tRNA 3'-terminal CCA addition
GO:0008033 tRNA processing
GO:0031123 RNA 3'-end processing
GO:0042245 RNA repair
GO:0106354 tRNA surveillance

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Molecular Function
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Biological Process
External links
PDB RCSB:4x4u, PDBe:4x4u, PDBj:4x4u
PDBsum4x4u
PubMed25640237
UniProtO28126|CCA_ARCFU CCA-adding enzyme (Gene Name=cca)

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