Structure of PDB 7auc Chain A Binding Site BS01

Receptor Information
>7auc Chain A (length=493) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKHERFQSLSFPHTKEMMKIFHKKFGLHNFRTNQLEAINAALLGEDCFIL
MPTGGGKSLCYQLPACVSPGVTVVISPLRSLIVDQVQKLTSLDIPATYLT
GSEATNIYLQLSKKDPIIKLLYVTPEKICASNRLISTLENLYERKLLARF
VIDEAHMLRQKFPSVPVMALTATANPRVQKDILTQLKILRPQVFSMSFNR
HNLKYYVLPKKPKKVAFDCLEWIRKHHPYDSGIIYCLSRRECDTMADTLQ
RDGLAALAYHAGLSDSARDEVQQKWINQDGCQVICATIAFGMGIDKPDVR
FVIHASLPKSVEGYYQESGRAGRDGEISHCLLFYTYHDVTRLKRLIMMEK
DGNHHTRETHFNNLYSMVHYCENITECRRIQLLAYFGENGFNPDFCKKHP
DVSCDNCCKKVSQREEMVKKCLGELTEVCKSLGKVFGVHYFNIFNTVTLK
KLAESLSSDPEVLLQIDGVTEDKLEKYGAEVISVLQKYSEWTS
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 chain7auc Chain A Residue 1514 [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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PDB7auc Uncovering an allosteric mode of action for a selective inhibitor of human Bloom syndrome protein.
Resolution1.53 Å
Binding residue
(original residue number in PDB)		L665 N667 R669 Q672 T691 G692 G694 K695 S696 R982
Binding residue
(residue number reindexed from 1)		L27 N29 R31 Q34 T53 G54 G56 K57 S58 R323
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:7auc, PDBe:7auc, PDBj:7auc
PDBsum7auc
PubMed33647232
UniProtP54132|BLM_HUMAN RecQ-like DNA helicase BLM (Gene Name=BLM)

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