Structure of PDB 7pw4 Chain C Binding Site BS01

Receptor Information
>7pw4 Chain C (length=310) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLLPPERMKHSIKLVDDQMNWCDSAIEYLLDQTDVLVVGVLGLQGTGKSM
VMSLLSANTPEEDQRTYVFRAQSAEMKERGGNQTSGIDFFITQERIVFLD
TQPILSPSILDHLINNYNLPHTYVEMQSLQIAAFLFTVCHVVIVVQDWFT
DLSLYRFLQTAEMVKPSTEYYPHLVFLQNKARREDFCPRKLRQMHLMIDQ
LMAHSHLRYKGTLSMLQCNVFPGLPPDFLDSEVNLFLVPFMDPLFSLLPG
YRGHPSFQSLVSKLRSQVMSMARPQLSHTILTEKNWFHYAARIWDGVRKS
SALAEYSRLL
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 chain7pw4 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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PDB7pw4 Cryo-EM reconstructions of inhibitor-bound SMG1 kinase reveal an autoinhibitory state dependent on SMG8.
Resolution3.27 Å
Binding residue
(original residue number in PDB)		Q213 G214 G216 K217 M219 Q233 A240 Q241 K246 T253 P272 N372 F433 M434
Binding residue
(residue number reindexed from 1)		Q44 G45 G47 K48 M50 Q64 A71 Q72 K77 T84 P103 N179 F240 M241
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0042802 identical protein binding
Biological Process
GO:0000184 nuclear-transcribed mRNA catabolic process, nonsense-mediated decay
GO:0001654 eye development
GO:0001701 in utero embryonic development
GO:0007420 brain development
GO:0007507 heart development
GO:0043066 negative regulation of apoptotic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7pw4, PDBe:7pw4, PDBj:7pw4
PDBsum7pw4
PubMed34698635
UniProtQ9H0W8|SMG9_HUMAN Nonsense-mediated mRNA decay factor SMG9 (Gene Name=SMG9)

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