Structure of PDB 3px4 Chain D Binding Site BS03

Receptor Information
>3px4 Chain D (length=579) Species: 1462 (Geobacillus kaustophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KMAFTLADRVTEEMLADKAALVVEVVEENYHDAPIVGIAVVNEHGRFFLR
PETALADPQFVAWLGDETKKKSMFDSKRAAVALKWKGIELCGVSFDLLLA
AYLLDPAQGVDDVAAAAKMKQYEAVRPDEAVYGKGAKRAVPDEPVLAEHL
VRKAAAIWELERPFLDELRRNEQDRLLVELEQPLSSILAEMEFAGVKVDT
KRLEQMGKELAEQLGTVEQRIYELAGQEFNINSPKQLGVILFEKLQLPVL
KKTKTGYSTSADVLEKLAPYHEIVENILHYRQLGKLQSTYIEGLLKVVRP
ATKKVHTIFNQALTQTGRLSSTEPNLQNIPIRLEEGRKIRQAFVPSESDW
LIFAADYSQIELRVLAHIAEDDNLMEAFRRDLDIHTKTAMDIFQVSEDEV
TPNMRRQAKAVNYGIVYGISDYGLAQNLNISRKEAAEFIERYFESFPGVK
RYMENIVQEAKQKGYVTTLLHRRRYLPDITSRNFNVRSFAERMAMNTPIQ
GSAADIIKKAMIDLNARLKEERLQAHLLLQVHDELILEAPKEEMERLCRL
VPEVMEQAVTLRVPLKVDYHYGSTWYDAK
Ligand information
Ligand IDDCT
InChIInChI=1S/C9H16N3O12P3/c10-7-3-4-12(9(13)11-7)8-2-1-6(22-8)5-21-26(17,18)24-27(19,20)23-25(14,15)16/h3-4,6,8H,1-2,5H2,(H,17,18)(H,19,20)(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1
InChIKeyARLKCWCREKRROD-POYBYMJQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1CC(OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N
OpenEye OEToolkits 1.5.0C1C[C@@H](O[C@@H]1CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)N2C=CC(=NC2=O)N
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@H]2CC[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O2
FormulaC9 H16 N3 O12 P3
Name2',3'-DIDEOXYCYTIDINE 5'-TRIPHOSPHATE
ChEMBLCHEMBL1201384
DrugBank
ZINCZINC000013516800
PDB chain3px4 Chain D Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3px4 Structural evidence for the rare tautomer hypothesis of spontaneous mutagenesis.
Resolution1.582 Å
Binding residue
(original residue number in PDB)		R615 Q656 E658 H682 R702 K706 Y710 D830
Binding residue
(residue number reindexed from 1)		R318 Q359 E361 H385 R405 K409 Y413 D533
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:3px4, PDBe:3px4, PDBj:3px4
PDBsum3px4
PubMed22006298
UniProtQ5KWC1

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