Structure of PDB 7aud Chain D Binding Site BS03

Receptor Information
>7aud Chain D (length=510) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HERFQSLSFPHTKEMMKIFHKKFGLHNFRTNQLEAINAALLGEDCFILMP
TGGGKSLCYQLPACVSPGVTVVISPLRSLIVDQVQKLTSLDIPATYLTGD
KTDSEATNIYLQLSKKDPIIKLLYVTPEKICASNRLISTLENLYERKLLA
RFVIDEAHCVSQWGHDFRQDYKRMNMLRQKFPSVPVMALTATANPRVQKD
ILTQLKILRPQVFSMSFNRHNLKYYVLPKKPKKVAFDCLEWIRKHHPYDS
GIIYCLSRRECDTMADTLQRDGLAALAYHAGLSDSARDEVQQKWINQDGC
QVICATIAFGMGIDKPDVRFVIHASLPKSVEGYYQESGRAGRDGEISHCL
LFYTYHDVTRLKRLIMMEKDGNHHTRETHFNNLYSMVHYCENITECRRIQ
LLAYFGENGFNPDFCKKHPDVSCDNCCSQREEMVKKCLGELTEVCKSLGK
VFGVHYFNIFNTVTLKKLAESLSSDPEVLLQIDGVTEDKLEKYGAEVISV
LQKYSEWTSP
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 chain7aud Chain D Residue 1302 [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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PDB7aud Uncovering an allosteric mode of action for a selective inhibitor of human Bloom syndrome protein.
Resolution2.96 Å
Binding residue
(original residue number in PDB)		L665 N667 Q672 T691 G692 G694 K695 S696
Binding residue
(residue number reindexed from 1)		L25 N27 Q32 T51 G52 G54 K55 S56
Annotation score5
Enzymatic activity
Enzyme Commision number 5.6.2.4: DNA 3'-5' helicase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003676 nucleic acid binding
GO:0004386 helicase activity
GO:0005524 ATP binding
Biological Process
GO:0006310 DNA recombination
GO:0044237 cellular metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7aud, PDBe:7aud, PDBj:7aud
PDBsum7aud
PubMed33647232
UniProtP54132|BLM_HUMAN RecQ-like DNA helicase BLM (Gene Name=BLM)

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