Structure of PDB 7pw6 Chain A Binding Site BS02

Receptor Information
>7pw6 Chain A (length=1416) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANTLVEDVPDDLLQRCVDVCRVQLVHSGTRIRQAFGKLLKSIPLDVVLSN
NNHTEIQEISLALRSHMSKAPSNTFHPQDFSDVISFILYGNSHRTNWLER
LFYSCQRLDKTIPRNLLKTDAVLWQWAIWEAAQFTVLSKLRTPLGRAQDT
FQTIEGIIRSLAAHTLNPDQDVSQWTTADNDEGHGNNQLRLVLLLQYLEN
LEKLMYNAYEGCANALTSPPKVIRTFFYTNRQTCQDWLTRIRLSIMRVGL
LAGQPAVTVRHGFDLLTEMKTNELEVTIMMVVEALCELHCPEAIQGIAVW
SSSINLLWINSVAQQAEGRFEKASVEYQEHLCAMTGVDCCISSFDKSVLT
LANSSPEVINYLGNKACECYISIADWAAVQEWQNSIHDLKKSTSSTSLNL
KADFNYIKSLSSFESGKFVECTEQLELLPGENINLNMKKLLPNMLSPDPR
ELQKSIEVQLLRSSVCLATALNWQSITENVVKYLKQTSRIAIGPLRLSTL
TVSQSLPVLSTLQLYCSSALENTVSNRLSTEDCLIPLFSEALRSCKQHDV
RPWMQALRYTMYQNQLLEKIKEQTVPIRSHLMELGLTAAKFARKRGNVSL
ATRLLAQCSETTAQDLVQHFKKWGPELDIEKTKLLYTAGQSTHAMEMLSS
CAISFCKSVKAEYAVAKSILTLAKWIQAEWKEISGQLKQVYRAQHQLSTL
SKNILTLIELPSIESESTVHIGVGEPDFILGQLYHLSSVQAPEVAKSWAA
LASWAYRWGRKVVDNASAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA
AAAAAAAAAEGVIKVWRKVVDRIFSLYKLSCSAYFTFLKLNAQSTDDMIV
MATLRLLRLLVKHAGELRQYLEHGLETTPTAPWRGIIPQLFSRLNHPEVY
VRQSICNLLCRVAQDSPHLILYPAIVGTIQAMMQDCYSKIVDKLSSANPT
MVLQVQMLVAELRRVTWDELWLGVLLQQHMYVLAAAAAAAAAAAAAAAAP
HEKWFQDNYGDAIENALEKLKAAAAAAAAAAAAAAAAYILRLEEIAAMTN
TEIALPGEVSARDTVTIHSVGGTITILPTKTKPKKLLFLGSDGKSYPYLF
KGLEDLHLDERIMQFLSIVNTMFATINRQETPRFHARHYSVTPLGTRSGL
IQWVDGATPLFGLYKRWQQREAALQAQKIVPRPSELYYSKIGPALKTVGL
SLDVSRRDWPLHVMKAVLEELMEATPPNLLAKELWSSCTTPDEWWRVTQS
YARSTAVMSMVGYIIGLGDRHLDNVLIDMTTGEVVHIDYNVCFEKGKSLR
VPEKVPFRMTQNIETALGVTGVEGVFRLSCEQVLHIMRRGRETLLTLLEA
FVYDPLVDWTASYAVSVWKRVKAKLEGRDVDPNRRMSVAEQVDYVIKEAT
NLDNLAQLYEGWTAWV
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 chain7pw6 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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PDB7pw6 Cryo-EM reconstructions of inhibitor-bound SMG1 kinase reveal an autoinhibitory state dependent on SMG8.
Resolution3.05 Å
Binding residue
(original residue number in PDB)		K2155 L2160 D2163 W2207 V2208 L2342 I2353 N2356
Binding residue
(residue number reindexed from 1)		K1101 L1106 D1109 W1153 V1154 L1276 I1287 N1290
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:0004674 protein serine/threonine kinase activity
GO:0016301 kinase activity
Biological Process
GO:0000184 nuclear-transcribed mRNA catabolic process, nonsense-mediated decay
GO:0016310 phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7pw6, PDBe:7pw6, PDBj:7pw6
PDBsum7pw6
PubMed34698635
UniProtQ96Q15|SMG1_HUMAN Serine/threonine-protein kinase SMG1 (Gene Name=SMG1)

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