Structure of PDB 3whl Chain A Binding Site BS01

Receptor Information
>3whl Chain A (length=237) Species: 186497,559292 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FEVVERPNVTYNDIGGLKKQLQELREAIELPLKHPELFEEVGIDPPKGVL
LYGPPGCGKTLMAKAIAHEVNATFIRVVGSELVARLVHELFELAKEKAPT
IIFIDEIDAIGAKNRTLMQLLAEMDGFDPRGNVKVIAATNRPDILDPALL
RPGRFDRLIEVPLPDEFSRAQILQIHSRKMTTDDDINWQELARSTDEFNG
AQLKAVTVEAGMIALRNGQSSVKHEDFVEGISEVQAR
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 chain3whl Chain A Residue 600 [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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PDB3whl Structural basis for proteasome formation controlled by an assembly chaperone nas2.
Resolution4.0 Å
Binding residue
(original residue number in PDB)		G184 P224 G225 C226 G227 K228 T229 L230 D281 I360 H364 G388 A389 K392
Binding residue
(residue number reindexed from 1)		G15 P55 G56 C57 G58 K59 T60 L61 D105 I172 H176 G200 A201 K204
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K228 D313
Catalytic site (residue number reindexed from 1) K59 D125
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity

View graph for
Molecular Function
External links
PDB RCSB:3whl, PDBe:3whl, PDBj:3whl
PDBsum3whl
PubMed24685148
UniProtP33297|PRS6A_YEAST 26S proteasome regulatory subunit 6A (Gene Name=RPT5);
Q8U4H3

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