Structure of PDB 3lwm Chain A Binding Site BS03

Receptor Information
>3lwm Chain A (length=538) Species: 271 (Thermus aquaticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EEAPWPPPEGAFVGFVLSRKEPMWADLLALAAARGGRVHRAPEPYKALRD
LKEARGLLAKDLSVLALREGLGLPPGDDPMLLAYLLDPSNTTPEGVARRY
GGEWTEEAGERAALSERLFANLWGRLEGEERLLWLYREVERPLSAVLAHM
EATGVRLDVAYLRALSLEVAEEIARLEAEVFRLAGHPFNLNSRDQLERVL
FDELGLPAIGKTEKTGKRSTSAAVLEALREAHPIVEKILQYRELTKLKST
YIDPLPDLIHPRTGRLHTRFNQTATATGRLSSSDPNLQNIPVRTPLGQRI
RRAFIAEEGWLLVALDYSQIELRVLAHLSGDENLIRVFQEGRDIHTETAS
WMFGVPREAVDPLMRRAAKTINFGVLYGMSAHRLSQELAIPYEEAQAFIE
RYFQSFPKVRAWIEKTLEEGRRRGYVETLFGRRRYVPDLEARVKSVREAA
ERMAFNMPVQGTAADLMKLAMVKLFPRLEEMGARMLLQVHDELVLEAPKE
RAEAVARLAKEVMEGVYPLAVPLEVEVGIGEDWLSAKE
Ligand information
Ligand IDDDS
InChIInChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1
InChIKeyOAKPWEUQDVLTCN-NKWVEPMBSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[C@H]3CC[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3CC[C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)N
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3CCC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N
FormulaC10 H16 N5 O11 P3
Name2',3'-dideoxyadenosine triphosphate
ChEMBLCHEMBL1383
DrugBankDB02189
ZINCZINC000012501706
PDB chain3lwm Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lwm Replication through an abasic DNA lesion: structural basis for adenine selectivity
Resolution2.186 Å
Binding residue
(original residue number in PDB)		R587 Q613 H639 R659 K663 F667 Y671
Binding residue
(residue number reindexed from 1)		R293 Q319 H345 R365 K369 F373 Y377
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:3lwm, PDBe:3lwm, PDBj:3lwm
PDBsum3lwm
PubMed20400942
UniProtP19821|DPO1_THEAQ DNA polymerase I, thermostable (Gene Name=polA)

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