Structure of PDB 4b2i Chain A Binding Site BS01

Receptor Information
>4b2i Chain A (length=220) Species: 2261 (Pyrococcus furiosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLAVMVQL
PPEEGGLNGSVMWIDTENTFRPERIREIAQNRGLDPDEVLKHIAYARAFN
SNHQMLLVQQAEDMIKELLNTDRPVKLLIVDSLTSHFRSEYIGRGALAER
QQKLAKHLADLHRLANLYDIAVFVTNQVSATLRVYLRKGKGGKRIARLID
APHLPEGEAVFSITEKGIED
Ligand information
Ligand IDLZ1
InChIInChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)
InChIKeyBAXOFTOLAUCFNW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[nH]1ncc2ccccc12
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cn[nH]2
ACDLabs 10.04n2cc1ccccc1n2
FormulaC7 H6 N2
Name1H-indazole
ChEMBLCHEMBL86795
DrugBank
ZINCZINC000016052862
PDB chain4b2i Chain A Residue 1351 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4b2i Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		M169 I171 A201 A203 Q217 A218
Binding residue
(residue number reindexed from 1)		M62 I64 A94 A96 Q110 A111
Annotation score1
Binding affinityMOAD: Kd=1mM
PDBbind-CN: -logKd/Ki=3.00,Kd=1.0mM
BindingDB: Kd=1000000nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003684 damaged DNA binding
GO:0005524 ATP binding
GO:0008094 ATP-dependent activity, acting on DNA
GO:0016887 ATP hydrolysis activity
GO:0140664 ATP-dependent DNA damage sensor activity
Biological Process
GO:0006259 DNA metabolic process
GO:0006281 DNA repair
GO:0006310 DNA recombination

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Molecular Function
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Biological Process
External links
PDB RCSB:4b2i, PDBe:4b2i, PDBj:4b2i
PDBsum4b2i
PubMed23344974
UniProtO74036|RADA_PYRFU DNA repair and recombination protein RadA (Gene Name=radA)

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