Structure of PDB 7pw5 Chain A Binding Site BS02

Receptor Information
>7pw5 Chain A (length=1944) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
AAAAAAAAAAAAAAAAAAAAAFSTNFRDTVDILVGSLTQQVSGWLQSLEA
FSTTLLGQFLEDMEAYAEDLSSVSLPKLAALLRVFSTVVRSIAYVTDVLY
RVMRCVTAANQVFFSEAVLTAANECVGVLLGSLDPSMTIHCDMVITYGLD
QLENCQTCGTDYIISVLNLLTLIVEQINTKLPSSFVEKLFIPSSKLLFLR
YHKEKEVVAVAHAVYQAVLSLKNIPVLETAYKLILGEMTCALNNLLHSLQ
LPEACSEIKHEAFKNHVFNVDNAKFVVIFDLSALTTIGNAKNWALSPTVF
ALLSKNLMIVHSDLAVHFPAIQYAVLYTLYSHCTRHDHFISSSTVTTATK
KHFSIILNLLGILLKKDNLNQDTRKLLMTWALEAAVLMRKSETYAPLFSL
PSFHKFCKGLLANTLVEDVNICLQACSSLHALSSSLPDDLLQRCVDVCRV
QLVHSGTRIRQAFGKLLKSIPLDVVLSNNNHTEIQEISLALRSHMSKAPS
NTFHPQDFSDVISFILYGNSHRTNWLERLFYSCQRLDKTIPRNLLKTDAV
LWQWAIWEAAQFTVLSKLRTPLGRAQDTFQTIEGIIRSLAAHTLNPDQDV
SQWTTADNDEGHGNNQLRLVLLLQYLENLEKLMYNAYEGCANALTSPPKV
IRTFFYTNRQTCQDWLTRIRLSIMRVGLLAGQPAVTVRHGFDLLTEMKTN
ELEVTIMMVVEALCELHCPEAIQGIAVWSSSINLLWINSVAQQAEGRFEK
ASVEYQEHLCAMTGVDCCISSFDKSVLTLANSSPEVINYLGNKACECYIS
IADWAAVQEWQNSIHDLKKSTSSTSLNLKADFNYIKSLSSFESGKFVECT
EQLELLPGENINLDMKKLLPNMLSPDPRELQKSIEVQLLRSSVCLATALN
WQSITENVVKYLKQTSRIAIGPLRLSTLTVSQSLPVLSTLQLYCSSALEN
TVSNRLSTEDCLIPLFSEALRSCKQHDVRPWMQALRYTMYQNQLLEKIKE
QTVPIRSHLMELGLTAAKFARKRGNVSLATRLLAQCSETTAQDLVQHFKK
WGPELDIEKTKLLYTAGQSTHAMEMLSSCAISFCKSVKAEYAVAKSILTL
AKWIQAEWKEISGQLKQVYRAQHQLSTLSKNILTLIELPSIESESTVHIG
VGEPDFILGQLYHLSSVQAPEVAKSWAALASWAYRWGRKVVDNASAAAAA
AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEGVIKVWRKVVDR
IFSLYKLSCSAYFTFLKLNAQSTDDMIVMATLRLLRLLVKHAGELRQYLE
HGLETTPTAPWRGIIPQLFSRLNHPEVYVRQSICNLLCRVAQDSPHLILY
PAIVGTIQAMMQDCYSKIVDKLSSANPTMVLQVQMLVAELRRVTWDELWL
GVLLQQHMYVLAAAAAAAAAAAAAAAAPHEKWFQDNYGDAIENALEKLKA
AAAAAAAAAAAAAAAYILRLEEIAAMTNTEIALPGEVSARDTVTIHSVGG
TITILPTKTKPKKLLFLGSDGKSYPYLFKGLEDLHLDERIMQFLSIVNTM
FATINRQETPRFHARHYSVTPLGTRSGLIQWVDGATPLFGLYKRWQQREA
ALQAQKIVPRPSELYYSKIGPALKTVGLSLDVSRRDWPLHVMKAVLEELM
EATPPNLLAKELWSSCTTPDEWWRVTQSYARSTAVMSMVGYIIGLGDRHL
DNVLIDMTTGEVVHIDYNVCFEKGKSLRVPEKVPFRMTQNIETALGVTGV
EGVFRLSCEQVLHIMRRGRETLLTLLEAFVYDPLVDWTASYAVSVWKRVK
AKLEGRDVDPNRRMSVAEQVDYVIKEATNLDNLAQLYEGWTAWV
Ligand information
Ligand ID88C
InChIInChI=1S/C27H28ClN7O3S/c1-4-35(5-2)39(37,38)25-17-21(10-11-22(25)28)32-26-31-15-13-23(34-26)19-12-14-30-24(16-19)18-6-8-20(9-7-18)33-27(36)29-3/h6-17H,4-5H2,1-3H3,(H2,29,33,36)(H,31,32,34)
InChIKeyRZFJBSIAXYEPBX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CC)S(=O)(=O)c1cc(ccc1Cl)Nc2nccc(n2)c3ccnc(c3)c4ccc(cc4)NC(=O)NC
CACTVS 3.385CCN(CC)[S](=O)(=O)c1cc(Nc2nccc(n2)c3ccnc(c3)c4ccc(NC(=O)NC)cc4)ccc1Cl
FormulaC27 H28 Cl N7 O3 S
Name1-[4-[4-[2-[[4-chloranyl-3-(diethylsulfamoyl)phenyl]amino]pyrimidin-4-yl]pyridin-2-yl]phenyl]-3-methyl-urea
ChEMBLCHEMBL2158866
DrugBank
ZINC
PDB chain7pw5 Chain A Residue 3702 [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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PDB7pw5 Cryo-EM reconstructions of inhibitor-bound SMG1 kinase reveal an autoinhibitory state dependent on SMG8.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		K2155 L2160 D2163 I2205 Q2206 W2207 V2208 L2342 I2353 D2354 N2356
Binding residue
(residue number reindexed from 1)		K1629 L1634 D1637 I1679 Q1680 W1681 V1682 L1804 I1815 D1816 N1818
Annotation score1
Binding affinityBindingDB: IC50=0.110000nM
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004697 diacylglycerol-dependent serine/threonine kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0042162 telomeric DNA binding
GO:0044024 histone H2AS1 kinase activity
GO:0046872 metal ion binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0000184 nuclear-transcribed mRNA catabolic process, nonsense-mediated decay
GO:0006281 DNA repair
GO:0006338 chromatin remodeling
GO:0006406 mRNA export from nucleus
GO:0006974 DNA damage response
GO:0016310 phosphorylation
GO:0018105 peptidyl-serine phosphorylation
GO:0019219 regulation of nucleobase-containing compound metabolic process
GO:0032204 regulation of telomere maintenance
GO:0046777 protein autophosphorylation
GO:0046854 phosphatidylinositol phosphate biosynthetic process
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0033391 chromatoid body

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7pw5, PDBe:7pw5, PDBj:7pw5
PDBsum7pw5
PubMed34698635
UniProtQ96Q15|SMG1_HUMAN Serine/threonine-protein kinase SMG1 (Gene Name=SMG1)

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