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Ligand · 4WI

4WI · (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

4WI, (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (C23 H34 F3 N5 O4, 501.6 g/mol), in the MolNFT structures on…

Component
4WI
Formula
C23 H34 F3 N5 O4
Class
ligand
Structures
29
PDB entries
25

Binding sites

4WI in 29 structures; the first of them:

  • 7U28 · Structure of SARS-CoV-2 Mpro Lambda (G15S) in complex with Nirmatrelvir (PF-07321332) · 4WI A401 · binds HIS41, MET49, TYR54, PHE140, LEU141, ASN142, GLY143, SER144 and 14 more
  • 7U29 · Structure of SARS-CoV-2 Mpro mutant (K90R) in complex with Nirmatrelvir (PF-07321332) · 4WI A401 · binds HIS41, MET49, TYR54, PHE140, LEU141, ASN142, GLY143, SER144 and 14 more
  • 7UJU · Room-temperature X-ray structure of monomeric SARS-CoV-2 main protease catalytic domain… · 4WI A401 · binds HIS41, MET49, PHE140, LEU141, ASN142, GLY143, SER144, CYS145 and 12 more
  • 7VLO · Crystal structure of SARS coronavirus main protease in complex with PF07321332 · 4WI A401 · binds HIS41, ASP48, TYR54, PHE140, LEU141, ASN142, GLY143, SER144 and 14 more
  • 7VLP · Crystal structure of SARS-Cov-2 main protease in complex with PF07321332 in spacegroup… · 4WI A401 · binds HIS41, MET49, TYR54, PHE140, LEU141, ASN142, GLY143, SER144 and 13 more
  • 7YRZ · Crystal structure of HCoV 229E main protease in complex with PF07321332 · 4WI A401 · binds HIS41, THR47, ILE51, TYR53, PHE139, ILE140, ASN141, GLY142 and 14 more
  • 8DZA · Crystal Structure of SARS-CoV-2 Main protease A193T mutant in complex with Nirmatrelvir · 4WI A402 · binds HIS41, MET49, PHE140, LEU141, ASN142, GLY143, SER144, CYS145 and 12 more
  • 8E25 · Crystal Structure of SARS-CoV-2 Main Protease M49I mutant in complex with Nirmatrelvir · 4WI A401 · binds HIS41, ILE49, TYR54, PHE140, LEU141, ASN142, GLY143, SER144 and 14 more
  • 8H5F · Crystal Structure of SARS-CoV-2 Main Protease (Mpro) L167F Mutant in Complex with… · 4WI A401 · binds HIS41, MET49, TYR54, PHE140, LEU141, ASN142, GLY143, SER144 and 13 more
  • 8H7W · Crystal structure of SARS-CoV-2 main protease (Mpro) Mutant (S144A) in complex with… · 4WI A401 · binds HIS41, MET49, TYR54, PHE140, LEU141, ASN142, GLY143, ALA144 and 13 more
  • 8HVK · Crystal structure of SARS-Cov-2 main protease G15S mutant in complex with PF07321332 · 4WI A401 · binds HIS41, MET49, TYR54, PHE140, LEU141, ASN142, GLY143, SER144 and 13 more
  • 8HVN · Crystal structure of SARS-Cov-2 main protease P132H mutant in complex with PF07321332 · 4WI A401 · binds HIS41, MET49, TYR54, PHE140, LEU141, ASN142, GLY143, SER144 and 13 more
  • 9AUM · Structure of SARS-CoV-2 Mpro mutant (T21I,S144A,T304I) in complex with Nirmatrelvir… · 4WI A401 · binds HIS41, MET49, TYR54, PHE140, LEU141, ASN142, GLY143, ALA144 and 13 more
  • 7RFS · Structure of SARS-cov-2 main protease in complex with a covalent inhibitor · 4WI A401 · binds HIS41, MET49, TYR54, PHE140, LEU141, ASN142, GLY143, SER144 and 13 more
  • 7RFW · Structure of SARS-cov-2 main protease in complex with a covalent inhibitor · 4WI A401 · binds HIS41, MET49, TYR54, PHE140, LEU141, ASN142, GLY143, SER144 and 13 more
  • 7SI9 · Room temperature X-ray structure of SARS-cov-2 main protease (mpro) in complex with… · 4WI A401 · binds HIS41, MET49, PHE140, LEU141, ASN142, GLY143, SER144, CYS145 and 12 more
  • 7TE0 · Structure of the SARS-cov-2 main protease in complex with inhibitor pf-07321332 · 4WI A401 · binds HIS41, MET49, PHE140, LEU141, ASN142, GLY143, SER144, CYS145 and 12 more
  • 7TLL · Structure of SARS-cov-2 mpro omicron P132H in complex with nirmatrelvir (pf-07321332) · 4WI A401 · binds HIS41, MET49, TYR54, PHE140, LEU141, ASN142, GLY143, SER144 and 14 more
  • 7U28 · Structure of SARS-cov-2 mpro lambda (G15S) in complex with nirmatrelvir (pf-07321332) · 4WI A401 · binds HIS41, MET49, TYR54, PHE140, LEU141, ASN142, GLY143, SER144 and 14 more
  • 7U29 · Structure of SARS-cov-2 mpro mutant (K90R) in complex with nirmatrelvir (pf-07321332) · 4WI A401 · binds HIS41, MET49, TYR54, PHE140, LEU141, ASN142, GLY143, SER144 and 12 more
  • 7VH8 · Crystal structure of SARS-cov-2 main protease in complex with protease inhibitor… · 4WI A401 · binds HIS41, MET49, TYR54, PHE140, LEU141, ASN142, GLY143, SER144 and 13 more
  • 7VLO · Crystal structure of SARS coronavirus main protease in complex with PF07321332 · 4WI A401 · binds HIS41, ASP48, TYR54, PHE140, LEU141, ASN142, GLY143, SER144 and 14 more
  • 7VLP · Crystal structure of SARS-cov-2 main protease in complex with PF07321332 in spacegroup… · 4WI A401 · binds HIS41, MET49, PHE140, LEU141, ASN142, GLY143, SER144, CYS145 and 12 more
  • 7VLQ · Crystal structure of SARS-cov-2 main protease in complex with PF07321332 in spacegroup… · 4WI A401 · binds HIS41, MET49, PHE140, LEU141, ASN142, GLY143, SER144, CYS145 and 12 more

Residues it binds most

HIS 51, GLN 51, LEU 51, MET 49, SER 46, ASP 49, ASN 50, PHE 51, GLU 51, CYS 49 (residue and the binding sites it lines).

Found with

  • DMS · Dimethyl sulfoxide
  • H2S · Hydrosulfuric acid

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