Structure of PDB 8hut Chain B Binding Site BS01

Receptor Information
>8hut Chain B (length=290) Species: 1335626 (Middle East respiratory syndrome-related coronavirus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLVKMSHPSGDVEACMVQVTCGSMTLNGLWLDNTVWCPRHVMCPLSDPNY
DALLISMTNHSFSVQKHLRVVGHAMQGTLLKLTVDVANPSTPAYTFTTVK
PGAAFSVLACYNGRPTGTFTVVMRPNYTIKGSFLCGSAGSVGYTKEGSVI
NFCYMHQMELANGTHTGSAFDGTMYGAFMDKQVHQVQLTDKYCSVNVVAW
LYAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGTQSVDMLAVKTGV
AIEQLLYAIQQLYTGFQGKQILGSTMLEDEFTPEDVNMQI
Ligand information
Ligand ID7YY
InChIInChI=1S/C22H17ClF3N9O2/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24/h3-7,10H,8-9H2,1-2H3,(H,28,29,36)
InChIKeyQMPBBNUOBOFBFS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cnc(CN2C(=O)N=C(Nc3cc4cn(C)nc4cc3Cl)N(Cc5cc(F)c(F)cc5F)C2=O)n1
OpenEye OEToolkits 2.0.7Cn1cc2cc(c(cc2n1)Cl)NC3=NC(=O)N(C(=O)N3Cc4cc(c(cc4F)F)F)Cc5ncn(n5)C
FormulaC22 H17 Cl F3 N9 O2
Name6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione
ChEMBLCHEMBL5183847
DrugBank
ZINC
PDB chain8hut Chain B Residue 401 [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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PDB8hut Crystal structure of MERS main protease in complex with S217622
Resolution1.98 Å
Binding residue
(original residue number in PDB)		M25 T26 H41 F143 L144 C145 G146 S147 A148 H166 Q167 M168 E169 D190 K191
Binding residue
(residue number reindexed from 1)		M24 T25 H40 F133 L134 C135 G136 S137 A138 H156 Q157 M158 E159 D180 K181
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.56: mRNA (guanine-N(7))-methyltransferase.
2.1.1.57: methyltransferase cap1.
2.7.7.48: RNA-directed RNA polymerase.
2.7.7.50: mRNA guanylyltransferase.
3.1.13.-
3.4.19.12: ubiquitinyl hydrolase 1.
3.4.22.-
3.6.4.12: DNA helicase.
3.6.4.13: RNA helicase.
4.6.1.-
Gene Ontology
Molecular Function
GO:0008233 peptidase activity
Biological Process
GO:0019082 viral protein processing

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Molecular Function
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Biological Process
External links
PDB RCSB:8hut, PDBe:8hut, PDBj:8hut
PDBsum8hut
PubMed37421945
UniProtK9N7C7|R1AB_MERS1 Replicase polyprotein 1ab (Gene Name=rep)

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