Structure of PDB 6pwy Chain D Binding Site BS03

Receptor Information
>6pwy Chain D (length=503) Species: 6239 (Caenorhabditis elegans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEPKHIINDNVYGTVKVPRPIDKLIDTVEFQRLRHLKQTGLVYLVYPNCE
HSRFVHSLGTFSLAYALVDKLRHSQPSLNITESDLICTSVAALLRNVGHG
PFSHLFDGEFAKRNGSRFKHEDMSILIIKKIMNKPEIKSEFACILGETDE
EYAKSVTLITELISGKPFDFQDMDGFKDLPADVREETVKNEWAIIGCGPE
KSFLFDVVSNSYNGHDVDKMDYLLRDSKASGVGITFSESTLERLFNHVRV
VIDPNSGLKRIAYSIKCIGDLKAIGDSRQELHSKVYQHKAVRFMETLMVD
ALINAGDFLKYKGSNGELYSLKNVTEDVDAFLKTTDYVEQEILNSQITDP
KMIEAQTALLKIQRREIGCKLGYFEMNPENAAAEVVKKVGQKMKEILEQM
DDTEEMDGKLKDIQFTVMHSVLGRGLDDKTHPIERQIFYDGKPSQVVGFY
PSEDYVINNCPRMATKWEIFVMGDRSLRKEPLLADRVKRALQLAGESEKF
LTP
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 chain6pwy Chain D Residue 602 [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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PDB6pwy ZK177.8 of Caenorhabditis elegans: Aicardi-Goutieres Syndrome SAMHD1 Ortholog
Resolution1.81 Å
Binding residue
(original residue number in PDB)		Q77 T78 R134 H143 H159 Y261 D265 R317 H321 Y325
Binding residue
(residue number reindexed from 1)		Q38 T39 R95 H104 H120 Y222 D226 R278 H282 Y286
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.5.-
External links
PDB RCSB:6pwy, PDBe:6pwy, PDBj:6pwy
PDBsum6pwy
PubMed
UniProtQ09374|SAMH1_CAEEL Deoxynucleoside triphosphate triphosphohydrolase sahd-1 (Gene Name=sahd-1)

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