Structure of PDB 4o4k Chain B Binding Site BS03

Receptor Information
>4o4k 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 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 B 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)		G57 D58 L59 L60 S62 R63 P91 G92 N93 H94
Binding residue
(residue number reindexed from 1)		G54 D55 L56 L57 S59 R60 P88 G89 N90 H91
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

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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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