Structure of PDB 6xuj Chain A Binding Site BS01

Receptor Information
>6xuj Chain A (length=224) Species: 186497 (Pyrococcus furiosus DSM 3638) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATIGRISTGSKSLDKLLGGGIETQAITEVFGEFGSGKTQLAHTLAVMVQL
PPEEGGLNGSVMWIDTENTFRPERIREIAQNRGLDPDEVLKHIAYARAFN
SNHQMLLVQQAEDMIKELLNTDRPVKLLIVDSLTSHFRSEYIGRGALAER
QQKLAKHLADLHRLANLYDIAVFVTNQVQANGGHILAHSATLRVYLRKGK
GGKRIARLIDGEAVFSITEKGIED
Ligand information
Ligand IDO1E
InChIInChI=1S/C13H14N4S/c1-2-12-16-17-13(18-12)15-8-9-3-4-11-10(7-9)5-6-14-11/h3-7,14H,2,8H2,1H3,(H,15,17)
InChIKeyUEBXWPXCTRZFCZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1sc(NCc2ccc3[nH]ccc3c2)nn1
OpenEye OEToolkits 2.0.7CCc1nnc(s1)NCc2ccc3c(c2)cc[nH]3
FormulaC13 H14 N4 S
Name5-Ethyl-N-(1H-indol-5-ylmethyl)-1,3,4-thiadiazol-2-amine;
5-ethyl-~{N}-(1~{H}-indol-5-ylmethyl)-1,3,4-thiadiazol-2-amine
ChEMBL
DrugBank
ZINC
PDB chain6xuj Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6xuj Optimising crystallographic systems for structure-guided drug discovery
Resolution1.54 Å
Binding residue
(original residue number in PDB)		M169 I171 Y202 A203
Binding residue
(residue number reindexed from 1)		M62 I64 Y95 A96
Annotation score1
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:6xuj, PDBe:6xuj, PDBj:6xuj
PDBsum6xuj
PubMed
UniProtO74036|RADA_PYRFU DNA repair and recombination protein RadA (Gene Name=radA)

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