Structure of PDB 4o43 Chain A Binding Site BS03

Receptor Information
>4o43 Chain A (length=331) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IHHHHHHVINLKELKILHTSDWHLGVTSWTSSRPVDRREELKKALDKVVE
EAEKREVDLILLTGDLLHSRNNPSVVALHDLLDYLKRMMRTAPVVVLPGN
HDWKGLKLFGNFVTSISSDITFVMSFEPVDVEAKRGQKVRILPFPYPDES
EALRKNEGDFRFFLESRLNKLYEEALKKEDFAIFMGHFTVEGLAGYAGIE
QGREIIINRALIPSVVDYAALGHIHSFREIQKQPLTIYPGSLIRIDFGEE
ADEKGAVFVELKRGEPPRYERIDASPLPLKTLYYKKIDTSALKSIRDFCR
NFPGYVRVVYEEDSGILPDLMGEIDNLVKIE
Ligand information
Ligand ID2PW
InChIInChI=1S/C14H15NO2S2/c1-3-9(2)15-13(17)12(19-14(15)18)8-10-4-6-11(16)7-5-10/h4-9,16H,3H2,1-2H3/b12-8+/t9-/m1/s1
InChIKeyREONZIRLQDMCHL-YXYQAXARSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[C@@H](C)N1C(=S)SC(=C/c2ccc(O)cc2)/C1=O
OpenEye OEToolkits 2.0.7CCC(C)N1C(=O)C(=Cc2ccc(cc2)O)SC1=S
CACTVS 3.385CC[CH](C)N1C(=S)SC(=Cc2ccc(O)cc2)C1=O
OpenEye OEToolkits 2.0.7CC[C@@H](C)N1C(=O)/C(=C\c2ccc(cc2)O)/SC1=S
FormulaC14 H15 N O2 S2
Name(5~{E})-3-[(2~{R})-butan-2-yl]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
ChEMBL
DrugBank
ZINC
PDB chain4o43 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4o43 DNA Double-Strand Break Repair Pathway Choice Is Directed by Distinct MRE11 Nuclease Activities.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L60 P66 L74 W96 L99 F115
Binding residue
(residue number reindexed from 1)		L67 P73 L81 W103 L106 F122
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.30,IC50=50uM
Enzymatic activity
Enzyme Commision number 3.1.-.-
Gene Ontology
Molecular Function
GO:0004519 endonuclease activity
GO:0008408 3'-5' exonuclease activity
GO:0016787 hydrolase activity
Biological Process
GO:0006259 DNA metabolic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4o43, PDBe:4o43, PDBj:4o43
PDBsum4o43
PubMed24316220
UniProtQ9X1X0|MRE11_THEMA DNA double-strand break repair protein Mre11 (Gene Name=mre11)

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