Structure of PDB 6xuf Chain A Binding Site BS01

Receptor Information
>6xuf Chain A (length=220) 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
QQKLAKHLADLHRLANLYDIAVFVTNQVSATLRVYLRKGKGGKRIARLID
APHLPEGEAVFSITEKGIED
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 chain6xuf 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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PDB6xuf Optimising crystallographic systems for structure-guided drug discovery
Resolution1.241 Å
Binding residue
(original residue number in PDB)		M169 A201 Y202 A203 L214 Q217
Binding residue
(residue number reindexed from 1)		M62 A94 Y95 A96 L107 Q110
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6xuf, PDBe:6xuf, PDBj:6xuf
PDBsum6xuf
PubMed
UniProtO74036|RADA_PYRFU DNA repair and recombination protein RadA (Gene Name=radA)

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