Structure of PDB 1xc9 Chain A Binding Site BS05

Receptor Information
>1xc9 Chain A (length=580) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKMAFTLADRVTEEMLADKAALVVEVVEENYHDAPIVGIAVVNEHGRFFL
RPETALADPQFVAWLGDETKKKSMFDSKRAAVALKWKGIELCGVSFDLLL
AAYLLDPAQGVDDVAAAAKMKQYEAVRPDEAVYGKGAKRAVPDEPVLAEH
LVRKAAAIWELERPFLDELRRNEQDRLLVELEQPLSSILAEMEFAGVKVD
TKRLEQMGKELAEQLGTVEQRIYELAGQEFNINSPKQLGVILFEKLQLPV
LKKTKTGYSTSADVLEKLAPYHEIVENILHYRQLGKLQSTYIEGLLKVVR
PDTKKVHTIFNQALTQTGRLSSTEPNLQNIPIRLEEGRKIRQAFVPSESD
WLIFAADYSQIELRVLAHIAEDDNLMEAFRRDLDIHTKTAMDIFQVSEDE
VTPNMRRQAKAVNFGIVYGISDYGLAQNLNISRKEAAEFIERYFESFPGV
KRYMENIVQEAKQKGYVTTLLHRRRYLPDITSRNFNVRSFAERMAMNTPI
QGSAADIIKKAMIDLNARLKEERLQAHLLLQVHDELILEAPKEEMERLCR
LVPEVMEQAVTLRVPLKVDYHYGSTWYDAK
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 chain1xc9 Chain C Residue 444 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1xc9 Structure of a High Fidelity DNA Polymerase Bound to a Benzo[a]pyrene Adduct That Blocks Replication
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R615 E658 Y714 H829 D830
Binding residue
(residue number reindexed from 1)		R319 E362 Y418 H533 D534
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.7: DNA-directed DNA polymerase.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0003677 DNA binding
GO:0003887 DNA-directed DNA polymerase activity
GO:0008408 3'-5' exonuclease activity
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006260 DNA replication
GO:0006261 DNA-templated DNA replication

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Molecular Function
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Biological Process
External links
PDB RCSB:1xc9, PDBe:1xc9, PDBj:1xc9
PDBsum1xc9
PubMed15548515
UniProtP52026|DPO1_GEOSE DNA polymerase I (Gene Name=polA)

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