Structure of PDB 2ibk Chain A Binding Site BS03

Receptor Information
>2ibk Chain A (length=341) Species: 273057 (Saccharolobus solfataricus P2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIVLFVDFDYFYAQVEEVLNPSLKGKPVVVCVFSGRFEDSGAVATANYEA
RKFGVKAGIPIVEAKKILPNAVYLPMRKEVYQQVSSRIMNLLREYSEKIE
IASIDEAYLDISDKVRDYREAYNLGLEIKNKILEKEKITVTVGISKNKVF
AKIAADMAKPNGIKVIDDEEVKRLIRELDIADVPGIGNITAEKLKKLGIN
KLVDTLSIEFDKLKGMIGEAKAKYLISLARDEYNEPIRTRVRKSIGRIVT
MKRNSRNLEEIKPYLFRAIEESYYKLDKRIPKAIHVVAVTEDLDIVSRGR
TFPHGISKETAYSESVKLLQKILEEDERKIRRIGVRFSKFI
Ligand information
Ligand IDBAP
InChIInChI=1S/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2/t16-,19-,20-/m1/s1
InChIKeyGFANZDFKCCJYRF-NSISKUIASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2ccc3cc4c(c5c3c2c(c1)cc5)C[C@H]([C@H]([C@@H]4O)O)O
CACTVS 3.341O[C@@H]1Cc2c(cc3ccc4cccc5ccc2c3c45)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0c1cc2ccc3cc4c(c5c3c2c(c1)cc5)CC(C(C4O)O)O
CACTVS 3.341O[CH]1Cc2c(cc3ccc4cccc5ccc2c3c45)[CH](O)[CH]1O
ACDLabs 10.04OC5c2c(c1ccc4c3c1c(c2)ccc3ccc4)CC(O)C5O
FormulaC20 H16 O3
Name1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE
ChEMBL
DrugBankDB07435
ZINC
PDB chain2ibk Chain E Residue 1106 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ibk A structural gap in Dpo4 supports mutagenic bypass of a major benzo[a]pyrene dG adduct in DNA through template misalignment.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		K78 E79 R247 E271 Y274 K275
Binding residue
(residue number reindexed from 1)		K78 E79 R247 E271 Y274 K275
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:2ibk, PDBe:2ibk, PDBj:2ibk
PDBsum2ibk
PubMed17848527
UniProtQ97W02|DPO4_SACS2 DNA polymerase IV (Gene Name=dbh)

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