Structure of PDB 5slz Chain D Binding Site BS04

Receptor Information
>5slz Chain D (length=459) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTHLSVDTKFKTEGLCVDIPGIPKDMTYRRLISMMGFKMNYQVNGYPNMF
ITREEAIRHVRAWIGFDVEGCHGTNLPLQLGFSTGVNLVAVPTPLMYKGL
PWNVVRIKIVQMLSDTLKNLSDRVVFVLWAHGFELTSMKYFVKIGPERTC
CLCDRRATCFSTASDTYACWHHSIGFDYVYNPFMIDVQQWGFTGNLQSNH
DLYCQVHGNAHVASCDAIMTRCLAVHECFVKRVDWTIEYPIIGDELKINA
ACRKVQHMVVKAALLADKFPVLHDIGNPKAIKCVPQADVEWKFYDAQPCS
DKAYKIEELFYSYHSDKFTDGVCLFWNCNVDRYPANSIVCRFDTRVLSNL
NLPGCDGGSLYVNKHAFHTPAFDKSAFVNLKQLPFFYYSDSPCESHGIDY
VPLKSATCITRCNLGGAVCRHHANEYRLYLDAYNMMISAGFSLWVYKQFD
TYNLWNTFT
Ligand information
Ligand IDLQP
InChIInChI=1S/C10H15F2NO2/c11-10(12)15-6-9(14)13-4-7-2-1-3-8(7)5-13/h7-8,10H,1-6H2/t7-,8+
InChIKeyGFKMUMPBDKROCT-OCAPTIKFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1C[C@@H]2CN(C[C@@H]2C1)C(=O)COC(F)F
CACTVS 3.385FC(F)OCC(=O)N1C[CH]2CCC[CH]2C1
ACDLabs 12.01FC(F)OCC(=O)N1CC2CCCC2C1
CACTVS 3.385FC(F)OCC(=O)N1C[C@H]2CCC[C@H]2C1
OpenEye OEToolkits 2.0.7C1CC2CN(CC2C1)C(=O)COC(F)F
FormulaC10 H15 F2 N O2
Name2-(difluoromethoxy)-1-[(3aR,6aS)-hexahydrocyclopenta[c]pyrrol-2(1H)-yl]ethan-1-one
ChEMBL
DrugBank
ZINCZINC000336116231
PDB chain5slz Chain D Residue 606 [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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PDB5slz PanDDA analysis group deposition
Resolution2.54 Å
Binding residue
(original residue number in PDB)		I42 M57 M58 T193 K196
Binding residue
(residue number reindexed from 1)		I19 M34 M35 T136 K139
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.-
3.4.22.69: SARS coronavirus main proteinase.
3.6.4.12: DNA helicase.
3.6.4.13: RNA helicase.
4.6.1.-
Gene Ontology
Molecular Function
GO:0000175 3'-5'-RNA exonuclease activity
GO:0004482 mRNA 5'-cap (guanine-N7-)-methyltransferase activity
GO:0004532 RNA exonuclease activity
GO:0008168 methyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:5slz, PDBe:5slz, PDBj:5slz
PDBsum5slz
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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