Structure of PDB 4o24 Chain B Binding Site BS01

Receptor Information
>4o24 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 ID2Q0
InChIInChI=1S/C14H15NO2S2/c1-9(2)8-15-13(17)12(19-14(15)18)7-10-3-5-11(16)6-4-10/h3-7,9,16H,8H2,1-2H3/b12-7-
InChIKeyGPURHDUTZUYAFI-GHXNOFRVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CN1C(=O)/C(=C/c2ccc(cc2)O)/SC1=S
OpenEye OEToolkits 2.0.7CC(C)CN1C(=O)C(=Cc2ccc(cc2)O)SC1=S
CACTVS 3.385CC(C)CN1C(=S)SC(=C/c2ccc(O)cc2)\C1=O
CACTVS 3.385CC(C)CN1C(=S)SC(=Cc2ccc(O)cc2)C1=O
FormulaC14 H15 N O2 S2
Name(5~{Z})-5-[(4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
ChEMBL
DrugBank
ZINCZINC000002707200
PDB chain4o24 Chain B Residue 401 [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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PDB4o24 DNA Double-Strand Break Repair Pathway Choice Is Directed by Distinct MRE11 Nuclease Activities.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R63 N64 P66 L74 H94 L99 F115
Binding residue
(residue number reindexed from 1)		R60 N61 P63 L71 H91 L96 F112
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4o24, PDBe:4o24, PDBj:4o24
PDBsum4o24
PubMed24316220
UniProtQ9X1X0|MRE11_THEMA DNA double-strand break repair protein Mre11 (Gene Name=mre11)

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