Structure of PDB 4b35 Chain A Binding Site BS01

Receptor Information
>4b35 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 ID4ME
InChIInChI=1S/C10H9NO2/c1-13-10(12)8-3-2-4-9-7(8)5-6-11-9/h2-6,11H,1H3
InChIKeyWEAXQUBYRSEBJD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)c1cccc2[nH]ccc12
OpenEye OEToolkits 1.9.2COC(=O)c1cccc2c1cc[nH]2
ACDLabs 12.01O=C(OC)c1cccc2c1ccn2
FormulaC10 H9 N O2
Namemethyl 1H-indole-4-carboxylate
ChEMBLCHEMBL3416133
DrugBank
ZINCZINC000000391098
PDB chain4b35 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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PDB4b35 Using a Fragment-Based Approach to Target Protein-Protein Interactions.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		M169 A201 Y202 A203 L214
Binding residue
(residue number reindexed from 1)		M62 A94 Y95 A96 L107
Annotation score1
Binding affinityMOAD: Kd=1.3mM
PDBbind-CN: -logKd/Ki=2.89,Kd=1.3mM
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:4b35, PDBe:4b35, PDBj:4b35
PDBsum4b35
PubMed23344974
UniProtO74036|RADA_PYRFU DNA repair and recombination protein RadA (Gene Name=radA)

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