Structure of PDB 7pw9 Chain C Binding Site BS01

Receptor Information
>7pw9 Chain C (length=309) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKLLPPERMKHSIKLVDDQMNWCDSAIEYLLDQTDVLVVGVLGLQGTGKS
MVMSLLSANTPEEDQRTYVFRAQSAEMKERGGNQTSGIDFFITQERIVFL
DTQPILSPSILDHLINNYNLPHTYVEMQSLQIAAFLFTVCHVVIVVQDWF
TDLSLYRFLQTAEMVKPSTEYYPHLVFLQNKARREDFCPRKLRQMHLMID
QLMAHSHLRYKGTLSMLQCNVFPGLPPDFLDSEVNLFLVPFMDFSLLPGY
RGHPSFQSLVSKLRSQVMSMARPQLSHTILTEKNWFHYAARIWDGVRKSS
ALAEYSRLL
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[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
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain7pw9 Chain C Residue 601 [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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PDB7pw9 Cryo-EM reconstructions of inhibitor-bound SMG1 kinase reveal an autoinhibitory state dependent on SMG8.
Resolution3.12 Å
Binding residue
(original residue number in PDB)		Q213 G214 T215 G216 K217 M219 A240 Q241 K246 T253 N372
Binding residue
(residue number reindexed from 1)		Q45 G46 T47 G48 K49 M51 A72 Q73 K78 T85 N180
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0000184 nuclear-transcribed mRNA catabolic process, nonsense-mediated decay

View graph for
Biological Process
External links
PDB RCSB:7pw9, PDBe:7pw9, PDBj:7pw9
PDBsum7pw9
PubMed34698635
UniProtQ9H0W8|SMG9_HUMAN Nonsense-mediated mRNA decay factor SMG9 (Gene Name=SMG9)

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