Structure of PDB 6pwy Chain B Binding Site BS05

Receptor Information
>6pwy Chain B (length=513) 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
KMIEAQTALLKIQRREIGCKLGYFEMNPENATQLKGAAEVVKKVGQKMKE
ILEQMDDTEEMDGKLKDIQFTVMHSVLGRGLDDKTHPIERQIFYDGKPSV
VGFYPSEDYVINNCPRMATKWEIFVMGDRSLRKEPLLADRVKRALQLAGE
SEKFLTPRKRSPQ
Ligand information
Ligand IDGTP
InChIInChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O14 P3
NameGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL1233147
DrugBankDB04137
ZINCZINC000060094177
PDB chain6pwy Chain C Residue 602 [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]
PDB6pwy ZK177.8 of Caenorhabditis elegans: Aicardi-Goutieres Syndrome SAMHD1 Ortholog
Resolution1.81 Å
Binding residue
(original residue number in PDB)		H44 I45 I46 D65 Q70 R73
Binding residue
(residue number reindexed from 1)		H5 I6 I7 D26 Q31 R34
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)

[Back to BioLiP]