Structure of PDB 4bwk Chain A Binding Site BS01

Receptor Information
>4bwk Chain A (length=392) Species: 5141 (Neurospora crassa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKDRRENLQKKLFHMQQLLPNSGLPNLDRWHSLFPLDTKATRNSTCFGYP
SWMYKAQNNKNGRHFALRRIEGYRLTNEKAILNVTKEWKKIINANIVTVH
EAFTTEFFGDSSLIFVYDFHPLSETLYDHHFPPNKIPENLLWSYVCQIAN
ALLAIHNAKLAARCLELSKIIWENNRIRLAACSILDVLHHDSPNRKTIEE
LQQEDFVKFGRIILALATNTPTLNFNNIDAALATIVPRYSTQLRGVLEWL
IKPSAPGETKTVETLLGGITTHLANFANFVMQESDEKEFHLMRELENGRI
ARLMFKLSVVNERETGERLLLKLFRDYVFHQVDADGKARLDTNHYLNCLS
KLDASSEEQILLTSRDNATVFVVSYRSIRQMLDRAYGELGKE
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 chain4bwk Chain A Residue 1647 [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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PDB4bwk Structure of the Pan3 Pseudokinase Reveals the Basis for Interactions with the Pan2 Deadenylase and the Gw182 Proteins
Resolution3.3 Å
Binding residue
(original residue number in PDB)		D271 M287 R302 F353 H354 S357 E358 T359
Binding residue
(residue number reindexed from 1)		D37 M53 R68 F119 H120 S123 E124 T125
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0000289 nuclear-transcribed mRNA poly(A) tail shortening
GO:0006397 mRNA processing
Cellular Component
GO:0031251 PAN complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4bwk, PDBe:4bwk, PDBj:4bwk
PDBsum4bwk
PubMed23932717
UniProtQ7SDP4|PAN3_NEUCR PAN2-PAN3 deadenylation complex subunit pan3 (Gene Name=par-2)

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