Structure of PDB 4o43 Chain B Binding Site BS01

Receptor Information
>4o43 Chain B (length=321) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKELKILHTSDWHLGVTSWTSSRPVDRREELKKALDKVVEEAEKREVDLI
LLTGDLLHSRNNPSVVALHDLLDYLKRMMRTAPVVVLPGNHDWKGLKLFG
NFVTSISSDITFVMSFEPVDVEAKRGQKVRILPFPYPDESEALRKNEGDF
RFFLESRLNKLYEEALKKEDFAIFMGHFTVEGLAGYAGIEQGREIIINRA
LIPSVVDYAALGHIHSFREIQKQPLTIYPGSLIRIDFGEEADEKGAVFVE
LKRGEPPRYERIDASPLPLKTLYYKKIDTSALKSIRDFCRNFPGYVRVVY
EEDSGILPDLMGEIDNLVKIE
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 404 [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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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)		P66 H94 W96 L99 F115
Binding residue
(residue number reindexed from 1)		P63 H91 W93 L96 F112
Annotation score1
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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