Structure of PDB 4bwx Chain A Binding Site BS01

Receptor Information
>4bwx Chain A (length=395) Species: 5141 (Neurospora crassa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPKDRRENLQKKLFHMQQLLPNSGLPNLDRWHSLFPLDTKATRNSTCFGY
PSWMYKAQNNKNGRHFALRRIEGYRLTNEKAILNVTKEWKKIINANIVTV
HEAFTTEFFGDSSLIFVYDFHPLSETLYDHHFPPNKIPENLLWSYVCQIA
NALLAIHNAKLAARCLELSKIIWENNRIRLAACSILDVLHHDSPNRKTIE
ELQQEDFVKFGRIILALATNTPTLNFNNIDAALATIVPRYSTQLRGVLEW
LIKPSAPGETKTVETLMPMIGARFANFANFVMQESDEKEFHLMRELENGR
IARLMFKLSVVNERWSETGERLLLKLFRDYVFHQVDADGKARLDTNHYLN
CLSKLDASSEEQILLTSRDNATVFVVSYRSIRQMLDRAYGELGKE
Ligand information
Ligand IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain4bwx Chain A Residue 1647 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4bwx Structure of the Pan3 Pseudokinase Reveals the Basis for Interactions with the Pan2 Deadenylase and the Gw182 Proteins
Resolution2.85 Å
Binding residue
(original residue number in PDB)		L270 D271 M287 R302 H354 S357 E358 T359 S412 K413 I415
Binding residue
(residue number reindexed from 1)		L37 D38 M54 R69 H121 S124 E125 T126 S169 K170 I172
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0000289 nuclear-transcribed mRNA poly(A) tail shortening
GO:0006397 mRNA processing
GO:0006468 protein phosphorylation
Cellular Component
GO:0031251 PAN complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4bwx, PDBe:4bwx, PDBj:4bwx
PDBsum4bwx
PubMed23932717
UniProtQ7SDP4|PAN3_NEUCR PAN2-PAN3 deadenylation complex subunit pan3 (Gene Name=par-2)

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