Structure of PDB 6ne3 Chain W Binding Site BS03

Receptor Information
>6ne3 Chain W (length=461) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRFEDSPSYVKWGKLRDYQVRGLNWLISLYENGINGILADEMGLGKTLQT
ISLLGYMKHYRNIPGPHMVLVPKSTLHNWMSEFKRWVPTLRSVCLIGDKE
QRAAFVRDVLLPGEWDVCVTSYEMLIKEKSVFKKFNWRYLVIDEAHRIKN
EKSKLSEIVREFKTTNRLLLTGTPLQNNLHELWSLLNFLLPDVFNSADDF
DSWFQKLVERLHMVLRPFLLRRIKADVEKSLPPKKEVKIYVGLSKMQREW
YTRILMKDIDILNSAGKMDKMRLLNILMQLRKCCNHPYLFDGAEPGPPYT
TDMHLVTNSGKMVVLDKLLPKLKEQGSRVLIFSQMTRVLDILEDYCMWRN
YEYCRLDGQTPHDERQDSINAYNEPNSTKFVFMLSTRAGGLGINLATADV
VILYDSDWNPQVDLQAMDRAHRIGQTKTVRVFRFITDNTVEERIVERAEM
KLRLDSIVIQQ
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 chain6ne3 Chain W Residue 801 [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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PDB6ne3 Cryo-EM structures of remodeler-nucleosome intermediates suggest allosteric control through the nucleosome.
Resolution3.9 Å
Binding residue
(original residue number in PDB)		K179 L180 Q184 G208 G210 K211 T212 E247 W251 R595 I596
Binding residue
(residue number reindexed from 1)		K14 L15 Q19 G43 G45 K46 T47 E82 W86 R422 I423
Annotation score4
Enzymatic activity
Enzyme Commision number 3.6.4.-
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0140658 ATP-dependent chromatin remodeler activity

View graph for
Molecular Function
External links
PDB RCSB:6ne3, PDBe:6ne3, PDBj:6ne3
PDBsum6ne3
PubMed31210637
UniProtO60264|SMCA5_HUMAN SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 5 (Gene Name=SMARCA5)

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