Structure of PDB 3irh Chain D Binding Site BS04

Receptor Information
>3irh Chain D (length=434) Species: 226185 (Enterococcus faecalis V583) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIPYKEQRLPIEKVFRDPVHNYIHVQHQVILDLINSAEVQRLRRIKQLGT
SSFTFHGAEHSRFSHSLGVYEITRRICEIFQRNYSVERLGENGWNDDERL
ITLCAALLHDVGHGPYSHTFEHIFDTNHEAITVQIITSPETEVYQILNRV
SADFPEKVASVITKQYPNPQVVQMISSQIDADRMDYLLRDAYFTGTEYGT
FDLTRILRVIRPYKGGIAFAMNGMHAVEDYIVSRYQMYVQVYFHPVSRGM
EVILDHLLHRAKELFENPEFDYDLQASLLVPFFKGDFTLQEYLKLDDGVL
STYFTQWMDVPDSILGDLAKRFLMRKPLKSATFTNEKESAATIAYLRELI
EKVGFNPKYYTAINSSYDTQIELMQKDGSLVELATVSPLVAALAGQSQGD
ERFYFPKEMLDDLFDETYREFSSYIHNGALVLKK
Ligand information
Ligand IDDTP
InChIInChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKeySUYVUBYJARFZHO-RRKCRQDMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O3
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
FormulaC10 H16 N5 O12 P3
Name2'-DEOXYADENOSINE 5'-TRIPHOSPHATE
ChEMBLCHEMBL335538
DrugBankDB03222
ZINCZINC000008215662
PDB chain3irh Chain D Residue 459 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3irh Characterization of the deoxynucleotide triphosphate triphosphohydrolase (dNTPase) activity of the EF1143 protein from Enterococcus faecalis and crystal structure of the activator-substrate complex.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L49 S52 H114 H119 Y187 Y239 Y243 Y368 D369
Binding residue
(residue number reindexed from 1)		L48 S51 H113 H118 Y186 Y238 Y242 Y367 D368
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008832 dGTPase activity
GO:0046872 metal ion binding
Biological Process
GO:0006203 dGTP catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3irh, PDBe:3irh, PDBj:3irh
PDBsum3irh
PubMed21757692
UniProtQ836G9

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