Structure of PDB 4o4k Chain A Binding Site BS03

Receptor Information
>4o4k 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 ID2PK
InChIInChI=1S/C10H8N2O2S/c11-10-12-9(14)8(15-10)5-6-1-3-7(13)4-2-6/h1-5,13H,(H2,11,12,14)/b8-5+
InChIKeyYBHQCJILTOVLHD-VMPITWQZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C=C2C(=O)NC(=N)S2)O
CACTVS 3.385Oc1ccc(cc1)C=C2SC(=N)NC2=O
OpenEye OEToolkits 2.0.7[H]/N=C\1/NC(=O)/C(=C\c2ccc(cc2)O)/S1
CACTVS 3.385Oc1ccc(cc1)\C=C/2SC(=N)NC/2=O
FormulaC10 H8 N2 O2 S
Name(5~{E})-2-azanylidene-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
ChEMBL
DrugBank
ZINCZINC000004473160
PDB chain4o4k 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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PDB4o4k DNA Double-Strand Break Repair Pathway Choice Is Directed by Distinct MRE11 Nuclease Activities.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D58 L59 R63 N93 L99
Binding residue
(residue number reindexed from 1)		D65 L66 R70 N100 L106
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.70,IC50=200uM
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:4o4k, PDBe:4o4k, PDBj:4o4k
PDBsum4o4k
PubMed24316220
UniProtQ9X1X0|MRE11_THEMA DNA double-strand break repair protein Mre11 (Gene Name=mre11)

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