Structure of PDB 4o5g Chain A Binding Site BS03

Receptor Information
>4o5g 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 ID2PV
InChIInChI=1S/C10H9N3OS/c11-7-3-1-6(2-4-7)5-8-9(14)13-10(12)15-8/h1-5H,11H2,(H2,12,13,14)/b8-5+
InChIKeyQXOIZYPBCJHYLN-VMPITWQZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C\1/NC(=O)/C(=C\c2ccc(cc2)N)/S1
CACTVS 3.385Nc1ccc(cc1)C=C2SC(=N)NC2=O
CACTVS 3.385Nc1ccc(cc1)\C=C/2SC(=N)NC/2=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C=C2C(=O)NC(=N)S2)N
FormulaC10 H9 N3 O S
Name(5~{E})-5-[(4-aminophenyl)methylidene]-2-azanylidene-1,3-thiazolidin-4-one
ChEMBL
DrugBank
ZINC
PDB chain4o5g Chain A Residue 403 [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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PDB4o5g DNA Double-Strand Break Repair Pathway Choice Is Directed by Distinct MRE11 Nuclease Activities.
Resolution2.301 Å
Binding residue
(original residue number in PDB)		G57 D58 L60 H61 S62 R63 P91 G92 N93
Binding residue
(residue number reindexed from 1)		G64 D65 L67 H68 S69 R70 P98 G99 N100
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4o5g, PDBe:4o5g, PDBj:4o5g
PDBsum4o5g
PubMed24316220
UniProtQ9X1X0|MRE11_THEMA DNA double-strand break repair protein Mre11 (Gene Name=mre11)

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