Structure of PDB 4ww4 Chain A Binding Site BS01

Receptor Information
>4ww4 Chain A (length=416) Species: 759272 (Thermochaetoides thermophila DSM 1495) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QISEVRGNTRDHRTAAHTHIKGLGLNSSGIAEKQAAGFVGQCAAREACGV
VVDLIKAHKMAGRGVLLAGGPGTGKTALALAISQELGTKIPFCPITGSEI
YSTEVKKTEVLMENFRRAIGLRVRETKDVYEGEVSTLLIGLKSARGQKLD
QKERVQVGDVIYIETNTGACRSDAYATEFDLEAEEYVPIPKGEVHKKKEI
VQDVTLHDLDVANARPDIISMMGQLMKPKMTEITDKLRMEINKVVQKYIN
QGVAELIPGVLFIDEAHMLDIECFTYLNKALESPIAPIVVLASNRGIATI
RGADDLKAAHGIPPDFLQRLLIIPTHPYEPDEIRRIVRIRAQTEGVQLTD
AAVDRVAEHGVRISLRYCLQLLAPASILARVNGRTQVDVQDIAEAEELFL
DARRSANILTSTGGLH
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-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)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[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)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4ww4 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ww4 Structural Basis for Dodecameric Assembly States and Conformational Plasticity of the Full-Length AAA+ ATPases Rvb1Rvb2.
Resolution2.94 Å
Binding residue
(original residue number in PDB)		A18 H19 H21 F40 V41 G74 T75 G76 K77 T78 A79 Y367 I375 L404 R405
Binding residue
(residue number reindexed from 1)		A16 H17 H19 F38 V39 G72 T73 G74 K75 T76 A77 Y328 I336 L365 R366
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.4.12: DNA helicase.
Gene Ontology
Molecular Function
GO:0003678 DNA helicase activity
GO:0004386 helicase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008094 ATP-dependent activity, acting on DNA
GO:0016787 hydrolase activity
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0000492 box C/D snoRNP assembly
GO:0006281 DNA repair
GO:0006325 chromatin organization
GO:0006338 chromatin remodeling
GO:0006357 regulation of transcription by RNA polymerase II
GO:0032508 DNA duplex unwinding
Cellular Component
GO:0000812 Swr1 complex
GO:0005634 nucleus
GO:0031011 Ino80 complex
GO:0035267 NuA4 histone acetyltransferase complex
GO:0097255 R2TP complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ww4, PDBe:4ww4, PDBj:4ww4
PDBsum4ww4
PubMed25661652
UniProtG0RYI5

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