Structure of PDB 3pw7 Chain E Binding Site BS05

Receptor Information
>3pw7 Chain E (length=343) Species: 2287 (Saccharolobus solfataricus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHMIVLFVDFDYFYAQVEEVLNPSLKGKPVVVCVFSGRFEDSGAVATANY
EARKFGVKAGIPIVEAKKILPNAVYLPMRKEVYQQVSSRIMNLLREYSEK
IEIASIDEAYLDISDKVRDYREAYNLGLEIKNKILEKEKITVTVGISKNK
VFAKIAADMAKPNGIKVIDDEEVKRLIRELDIADVPGIGNITAEKLKKLG
INKLVDTLSIEFDKLKGMIGEAKAKYLISLARDEYNEPIRTRVRKSIGRI
VTMKRNSRNLEEIKPYLFRAIEESYYKLDKRIPKAIHVVAVTEDLDIVSR
GRTFPHGISKETAYSESVKLLQKILEEDERKIRRIGVRFSKFI
Ligand information
Ligand IDAFN
InChIInChI=1S/C17H14O7/c1-21-9-4-10-14(13-8(19)5-22-17(13)23-10)15-12(9)6-2-3-7(18)11(6)16(20)24-15/h4,8,13,17,19H,2-3,5H2,1H3/t8-,13-,17+/m0/s1
InChIKeyGACWFTLPANAFAK-GVLSTKRJSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C5C=4C(=O)Oc3c1c(OC2OCC(O)C12)cc(OC)c3C=4CC5
OpenEye OEToolkits 1.5.0COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)C5C(COC5O2)O
CACTVS 3.341COc1cc2O[CH]3OC[CH](O)[CH]3c2c4OC(=O)C5=C(CCC5=O)c14
CACTVS 3.341COc1cc2O[C@H]3OC[C@H](O)[C@H]3c2c4OC(=O)C5=C(CCC5=O)c14
OpenEye OEToolkits 1.5.0COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@H]5[C@H](CO[C@@H]5O2)O
FormulaC17 H14 O7
Name8,9-DIHYDRO-9-HYDROXY-AFLATOXIN B1
ChEMBL
DrugBank
ZINCZINC000033821191
PDB chain3pw7 Chain F Residue 387 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3pw7 Bypass of Aflatoxin B(1) Adducts by the Sulfolobus solfataricus DNA Polymerase IV.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		A45 A47 A60 M79
Binding residue
(residue number reindexed from 1)		A44 A46 A59 M78
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.7: DNA-directed DNA polymerase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003677 DNA binding
GO:0003684 damaged DNA binding
GO:0003887 DNA-directed DNA polymerase activity
GO:0046872 metal ion binding
Biological Process
GO:0006260 DNA replication
GO:0006261 DNA-templated DNA replication
GO:0006281 DNA repair
GO:0006974 DNA damage response
GO:0042276 error-prone translesion synthesis
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3pw7, PDBe:3pw7, PDBj:3pw7
PDBsum3pw7
PubMed21790157
UniProtQ97W02|DPO4_SACS2 DNA polymerase IV (Gene Name=dbh)

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