Structure of PDB 3hp6 Chain A Binding Site BS05

Receptor Information
>3hp6 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
PATKKVHTIFNQALTQTGRLSSTEPNLQNIPIRLEEGRKIRQAFVPSESD
WLIFAADYSQIELRVLAHIAEDDNLMEAFRRDLDIHTKTAMDIFQVSEDE
VTPNMRRQAKAVNYGIVYGISDYGLAQNLNISRKEAAEFIERYFESFPGV
KRYMENIVQEAKQKGYVTTLLHRRRYLPDITSRNFNVRSFAERMAMNTPI
QGSAADIIKKAMIDLNARLKEERLQAHLLLQVHDELILEAPKEEMERLCR
LVPEVMEQAVTLRVPLKVDYHYGSTWYDAK
Ligand information
Ligand IDD3T
InChIInChI=1S/C10H17N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1
InChIKeyURGJWIFLBWJRMF-JGVFFNPUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CCC(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
CACTVS 3.341CC1=CN([C@H]2CC[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O
CACTVS 3.341CC1=CN([CH]2CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
FormulaC10 H17 N2 O13 P3
Name2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL566812
DrugBank
ZINCZINC000013519271
PDB chain3hp6 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hp6 The structure of a high fidelity DNA polymerase bound to a mismatched nucleotide reveals an "ajar" intermediate conformation in the nucleotide selection mechanism.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		R629 Q656 H682 K706 Y710
Binding residue
(residue number reindexed from 1)		R333 Q360 H386 K410 Y414
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3hp6, PDBe:3hp6, PDBj:3hp6
PDBsum3hp6
PubMed21454515
UniProtQ5KWC1

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