Structure of PDB 3crw Chain 1 Binding Site BS01

Receptor Information
>3crw Chain 1 (length=485) Species: 2285 (Sulfolobus acidocaldarius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKLKDKVIEGLRNNFLVALNAPTGSGKTLFSLLVSLEVKPKVLFVVRTHN
EFYPIYRDLTKIREITFSFLVGKPSSCLESENSLYKADVIALTYPYFFID
RYREFIDIDLREYMIVIDEAHNLDKVNELEERSLSEITIQMAIKQSKSEE
SRRILSKLLNQLREVVLPDEKYIKVENVPKLSKEELEILADDYEDIRKDS
LKQKIHIGSILRFFSLLSIGSFIPFSYSKRLVIKNPEISYYLNLLNDNEL
SIILMSGTLPPREYMEKVWGIKRNMLYLDVEREIQKRVSGSYECYIGVDV
TSKYDMRSDNMWKRYADYLLKIYFQAKANVLVVFPSYEIMDRVMSRISLP
KYVESEDSSVEDLYSAISANNKVLIGSVGKGKLAEGIELRNNDRSLISDV
VIVGIPYPPPDDYLKILAQRVSLKMNRENEEFLFKIPALVTIKQAIGRAI
RDVNDKCNVWLLDKRFESLYWKKNLKCLNANKMKL
Ligand information
Ligand IDFC6
InChIInChI=1S/6CN.Fe/c6*1-2;
InChIKeyHCMVSLMENOCDCK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(#N)[Fe](C#N)(C#N)(C#N)(C#N)C#N
ACDLabs 10.04
CACTVS 3.341		N#C[Fe](C#N)(C#N)(C#N)(C#N)C#N
FormulaC6 Fe N6
NameHEXACYANOFERRATE(3-);
FERRI(III)HEXACYANIDE
ChEMBL
DrugBank
ZINC
PDB chain3crw Chain 1 Residue 701 [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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PDB3crw XPD helicase structures and activities: insights into the cancer and aging phenotypes from XPD mutations.
Resolution4.0 Å
Binding residue
(original residue number in PDB)		K233 Y370 R373 P475 P476
Binding residue
(residue number reindexed from 1)		K171 Y304 R307 P409 P410
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.4.12: DNA helicase.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0003677 DNA binding
GO:0003678 DNA helicase activity
GO:0004386 helicase activity
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0016818 hydrolase activity, acting on acid anhydrides, in phosphorus-containing anhydrides
GO:0016853 isomerase activity
GO:0016887 ATP hydrolysis activity
GO:0043139 5'-3' DNA helicase activity
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
GO:0140097 catalytic activity, acting on DNA
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006281 DNA repair
GO:0032508 DNA duplex unwinding
GO:0071103 DNA conformation change

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3crw, PDBe:3crw, PDBj:3crw
PDBsum3crw
PubMed18510924
UniProtQ4JC68|XPD_SULAC ATP-dependent DNA helicase XPD (Gene Name=xpd)

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