Structure of PDB 4n5s Chain A Binding Site BS05

Receptor Information
>4n5s Chain A (length=542) Species: 271 (Thermus aquaticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPKALEEAPWPPPEGAFVGFVLSRKEPMWADLLALAAARGGRVHRAPEPY
KALRDLKEARGLLAKDLSVLALREGLGLPPGDDPMLLAYLLDPSNTTPEG
VARRYGGEWTEEAGERAALSERLFANLWGRLEGEERLLWLYREVERPLSA
VLAHMEATGVRLDVAYLRALSLEVAEEIARLEAEVFRLAGHPFNLNSRDQ
LERVLFDELGLPAIGKTEKTGKRSTSAAVLEALREAHPIVEKILQYRELT
KLKSTYIDPLPDLIHPRTGRLHTRFNQTATATGRLSSSDPNLQNIPVRTP
LGQRIRRAFIAEEGWLLVALDYSQIELRVLAHLSGDENLIRVFQEGRDIH
TETASWMFGVPREAVDPLMRRAAKTINFGVLYGMSAHRLSQELAIPYEEA
QAFIERYFQSFPKVRAWLEKTLEEGRRRGYVETLFGRRRYVPDLEARVKS
VREAAERMAFNMPVQGTAADLMKLAMVKLFPRLEEMGARMLLQVHDELVL
EAPKERAEAVARLAKEVMEGVYPLAVPLEVEVGIGEDWLSAK
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 chain4n5s Chain A Residue 907 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4n5s A Conservative Isoleucine to Leucine Mutation Causes Major Rearrangements and Cold Sensitivity in KlenTaq1 DNA Polymerase.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		R573 D610 Y611 S612 Q613 I614 E615 H639 R659 K663 F667 D785
Binding residue
(residue number reindexed from 1)		R284 D321 Y322 S323 Q324 I325 E326 H350 R370 K374 F378 D496
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.7: DNA-directed DNA polymerase.
Gene Ontology
Molecular Function
GO:0001882 nucleoside binding
GO:0003676 nucleic acid binding
GO:0003677 DNA binding
GO:0003887 DNA-directed DNA polymerase activity
Biological Process
GO:0006260 DNA replication
GO:0006261 DNA-templated DNA replication
GO:0006281 DNA repair

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4n5s, PDBe:4n5s, PDBj:4n5s
PDBsum4n5s
PubMed25537790
UniProtP19821|DPO1_THEAQ DNA polymerase I, thermostable (Gene Name=polA)

[Back to BioLiP]