Structure of PDB 3whk Chain B Binding Site BS01

Receptor Information
>3whk Chain B (length=244) Species: 186497,559292 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGFEVVERPNVTYNDIGGLKKQLQELREAIELPLKHPELFEEVGIDPPKG
VLLYGPPGCGKTLMAKAIAHEVNATFIRVVGSELVREGARLVHELFELAK
EKAPTIIFIDEIDAIGAKEVNRTLMQLLAEMDGFDPRGNVKVIAATNRPD
ILDPALLRPGRFDRLIEVPLPDEFSRAQILQIHSRKMTTDDDINWQELAR
STDEFNGAQLKAVTVEAGMIALRNGQSSVKHEDFVEGISEVQAR
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 chain3whk Chain B 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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PDB3whk Structural basis for proteasome formation controlled by an assembly chaperone nas2.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G184 G225 C226 G227 K228 T229 L230 D281 H364 G388 A389
Binding residue
(residue number reindexed from 1)		G17 G58 C59 G60 K61 T62 L63 D110 H183 G207 A208
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K228 D313
Catalytic site (residue number reindexed from 1) K61 D132
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:3whk, PDBe:3whk, PDBj:3whk
PDBsum3whk
PubMed24685148
UniProtP33297|PRS6A_YEAST 26S proteasome regulatory subunit 6A (Gene Name=RPT5);
Q8U4H3

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