Structure of PDB 8ezz Chain A Binding Site BS01

Receptor Information

>8ezz Chain A (length=306) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDML
NPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
SGVTFQ

Ligand information

• Ligand ID: X70
• InChI: InChI=1S/C28H40F5N5O6/c1-25(2,3)19(36-24(44)28(31,32)33)23(43)38-10-14-16(26(14,4)5)17(38)21(41)35-15(9-13-7-6-8-34-20(13)40)18(39)22(42)37-11-27(29,30)12-37/h13-19,39H,6-12H2,1-5H3,(H,34,40)(H,35,41)(H,36,44)/t13-,14-,15-,16-,17-,18+,19+/m0/s1
• InChIKey: GUMSXYQAJLBYRA-UYYZUGKPSA-N
• SMILES:
  ACDLabs 12.01: CC1(C)C2C(C(=O)NC(CC3CCCNC3=O)C(O)C(=O)N3CC(F)(F)C3)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
  OpenEye OEToolkits 2.0.7: CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)[C@H](C(=O)N4CC(C4)(F)F)O)C
  CACTVS 3.385: CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCCNC3=O)[C@@H](O)C(=O)N4CC(F)(F)C4)C2(C)C
  OpenEye OEToolkits 2.0.7: CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(CC3CCCNC3=O)C(C(=O)N4CC(C4)(F)F)O)C
  CACTVS 3.385: CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C[CH]3CCCNC3=O)[CH](O)C(=O)N4CC(F)(F)C4)C2(C)C
• Formula: C28 H40 F5 N5 O6
• Name: (1R,2S,5S)-N-{(2S,3R)-4-(3,3-difluoroazetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PDB chain: 8ezz Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ezz Rational design of a new class of protease inhibitors for the potential treatment of coronavirus diseases
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): T26 H41 M49 F140 N142 G143 C145 H163 H164 M165 E166 L167 D187 R188 Q189
• Binding residue (residue number reindexed from 1): T26 H41 M49 F140 N142 G143 C145 H163 H164 M165 E166 L167 D187 R188 Q189
• Annotation score: 1

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:0008233 peptidase activity

Biological Process

• GO:0019082 viral protein processing

External links

• PDB: RCSB:8ezz, PDBe:8ezz, PDBj:8ezz
• PDBsum: 8ezz
• PubMed: 38478629
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)