Structure of PDB 6ryr Chain W Binding Site BS03

Receptor Information
>6ryr Chain W (length=708) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DHHMEFCRVCKDGGELLCCDTCPSSYHIHCLNPPLPEIPNGEWLCPRCTC
PALKGKVQKILIWKWGPERQFFVKWQGMSYWHCSWVSELQLELHCQVMFR
NYQRKNDMDEPPSEEKSRKRKNKDPKFAEMEERFYRYGIKPEWMMIHRIL
NHSVDKKGHVHYLIKWRDLPYDQASWESEDVEIQDYDLFKQSYWNHRELM
TVDPTVKYERQPEYLDATGGTLHPYQMEGLNWLRFSWAQGTDTILADEMG
LGKTVQTAVFLYSLYKEGHSKGPFLVSAPLSTIINWEREFEMWAPDMYVV
TYVGDKDSRAIIRENEFSFEDNAIRGGKKASRMKKEASVKFHVLLTSYEL
ITIDMAILGSIDWACLIVDEAHRLKNNQSKFFRVLNGYSLQHKLLLTGTP
LQNNLEELFHLLNFLTPERFHNLEGFLEEFADIAKEDQIKKLHDMLGPHM
LRRLKADVFKNMPSKTELIVRVELSPMQKKYYKYILTRNFEALNARGGGN
QVSLLNVVMDLKKCCNHPYLFPVAAMEAPKMPNGMYDGSALIRASGKLLL
LQKMLKNLKEGGHRVLIFSQMTKMLDLLEDFLEHEGYKYERIDGGITGNM
RQEAIDRFNAPGAQQFCFLLSTRAGGLGINLATADTVIIYDSDWNPHNDI
QAFSRAHRIGQNKKVMIYRFVTRASVEERITQVAKKKMMLTHLVVRAAAA
AAAAAAAA
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain6ryr Chain W Residue 2001 [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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PDB6ryr Nucleosome-CHD4 chromatin remodeller structure maps human disease mutations.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		Q730 M753 G754 L755 K757 T758 E793 R1159 R1162 I1163
Binding residue
(residue number reindexed from 1)		Q226 M249 G250 L251 K253 T254 E289 R655 R658 I659
Annotation score3
Enzymatic activity
Enzyme Commision number 3.6.4.12: DNA helicase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0005524 ATP binding
GO:0140658 ATP-dependent chromatin remodeler activity
Biological Process
GO:0006338 chromatin remodeling

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6ryr, PDBe:6ryr, PDBj:6ryr
PDBsum6ryr
PubMed32543371
UniProtQ14839|CHD4_HUMAN Chromodomain-helicase-DNA-binding protein 4 (Gene Name=CHD4)

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