Structure of PDB 7aud Chain B Binding Site BS04

Receptor Information
>7aud Chain B (length=513) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLKHERFQSLSFPHTKEMMKIFHKKFGLHNFRTNQLEAINAALLGEDCFI
LMPTGGGKSLCYQLPACVSPGVTVVISPLRSLIVDQVQKLTSLDIPATYL
TGDKTDSEATNIYLQLSKKDPIIKLLYVTPEKICASNRLISTLENLYERK
LLARFVIDEAHCVSQWGHDFRQDYKRMNMLRQKFPSVPVMALTATANPRV
QKDILTQLKILRPQVFSMSFNRHNLKYYVLPKKPKKVAFDCLEWIRKHHP
YDSGIIYCLSRRECDTMADTLQRDGLAALAYHAGLSDSARDEVQQKWINQ
DGCQVICATIAFGMGIDKPDVRFVIHASLPKSVEGYYQESGRAGRDGEIS
HCLLFYTYHDVTRLKRLIMMEKDGNHHTRETHFNNLYSMVHYCENITECR
RIQLLAYFGENGFNPDFCKKHPDVSCDNCCSQREEMVKKCLGELTEVCKS
LGKVFGVHYFNIFNTVTLKKLAESLSSDPEVLLQIDGVTEDKLEKYGAEV
ISVLQKYSEWTSP
Ligand information
Ligand IDRY8
InChIInChI=1S/C19H19N3O3S2/c1-11-8-16(27(20,24)25)9-17(12(11)2)22-19(23)15-6-4-14(5-7-15)18-10-26-13(3)21-18/h4-10H,1-3H3,(H,22,23)(H2,20,24,25)
InChIKeyGGIKQVGRVUTAKR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1scc(n1)c2ccc(cc2)C(=O)Nc3cc(cc(C)c3C)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1C)NC(=O)c2ccc(cc2)c3csc(n3)C)S(=O)(=O)N
FormulaC19 H19 N3 O3 S2
NameN-(2,3-dimethyl-5-sulfamoylphenyl)-4-(2-methylthiazol-4-yl)benzamide
ChEMBL
DrugBank
ZINC
PDB chain7aud Chain B Residue 1303 [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)		S801 Q802 H805 D840 Q975 T1015 T1018 N1022
Binding residue
(residue number reindexed from 1)		S164 Q165 H168 D203 Q338 T378 T381 N385
Annotation score1
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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