Structure of PDB 5e41 Chain A Binding Site BS05

Receptor Information
>5e41 Chain A (length=540) Species: 271 (Thermus aquaticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALEEAPWPPPEGAFVGFVLSRKEPMWADLLALAAARGGRVHRAPEPYKAL
RDLKEARGLLAKDLSVLALREGLGLPPGDDPMLLAYLLDPSNTTPEGVAR
RYGGEWTEEAGERAALSERLFANLWGRLEGEERLLWLYREVERPLSAVLA
HMEATGVRLDVAYLRALSLEVAEEIARLEAEVFRLAGHPFNLNSRDQLER
VLFDELGLPAIGKTEKTGKRSTSAAVLEALREAHPIVEKILQYRELTKLK
STYIDPLPDLIHPRTGRLHTRFNQTATATGRLSSSDPNLQNIPVRTPLGQ
RIRRAFIAEEGWLLVALDYSQIELRVLAHLSGDENLIRVFQEGRDIHTET
ASWMFGVPREAVDPLMRRAAKTINFGVLYGMSAHRLSQELAIPYEEAQAF
IERYFQSFPKVRAWIEKTLEEGRRRGYVETLFGRRRYVPDLEARVKSVRE
AAERMAFNMPVQGTAADLMKLAMVKLFPRLEEMGARMLLQVHDELVLEAP
KERAEAVARLAKEVMEGVYPLAVPLEVEVGIGEDWLSAKE
Ligand information
Ligand IDAUL
InChIInChI=1S/C24H42N3O16P3/c28-14-10-5-3-1-2-4-8-12-21(30)25-13-9-6-7-11-18-16-27(24(32)26-23(18)31)22-15-19(29)20(41-22)17-40-45(36,37)43-46(38,39)42-44(33,34)35/h7,11,16,19-20,22,28-29H,1-6,8-10,12-15,17H2,(H,25,30)(H,36,37)(H,38,39)(H,26,31,32)(H2,33,34,35)/b11-7+/t19-,20+,22+/m0/s1
InChIKeyYHNZXWUFXLSXJT-GJAYGDSISA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(CCCCCCCCCO)NCCC[C@H]=CC=1C(NC(N(C=1)C2OC(C(C2)O)COP(OP(O)(=O)OP(O)(O)=O)(O)=O)=O)=O
OpenEye OEToolkits 2.0.4C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/CCCNC(=O)CCCCCCCCCO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CACTVS 3.385OCCCCCCCCCC(=O)NCCCC=CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
CACTVS 3.385OCCCCCCCCCC(=O)NCCC/C=C/C1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 2.0.4C1C(C(OC1N2C=C(C(=O)NC2=O)C=CCCCNC(=O)CCCCCCCCCO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
FormulaC24 H42 N3 O16 P3
Name2'-deoxy-5-{(1E)-5-[(10-hydroxydecanoyl)amino]pent-1-en-1-yl}uridine 5'-(tetrahydrogen triphosphate)
ChEMBL
DrugBank
ZINCZINC000584905522
PDB chain5e41 Chain A Residue 903 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5e41 Structural Basis for the KlenTaq DNA Polymerase Catalysed Incorporation of Alkene- versus Alkyne-Modified Nucleotides.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R587 D610 Y611 S612 Q613 I614 E615 H639 L657 R659 R660 K663 T664 F667 D785
Binding residue
(residue number reindexed from 1)		R295 D318 Y319 S320 Q321 I322 E323 H347 L365 R367 R368 K371 T372 F375 D493
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5e41, PDBe:5e41, PDBj:5e41
PDBsum5e41
PubMed27901305
UniProtP19821|DPO1_THEAQ DNA polymerase I, thermostable (Gene Name=polA)

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