Structure of PDB 4o24 Chain A Binding Site BS01

Receptor Information
>4o24 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 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 A 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)		N64 P66 W96 L99 F115
Binding residue
(residue number reindexed from 1)		N71 P73 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

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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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