Structure of PDB 6vh1 Chain A Binding Site BS01

Receptor Information

>6vh1 Chain A (length=298) Species: 1335626 (Middle East respiratory syndrome-related coronavirus)

HHSGLVKMSHPSGDVEACMVQVTCGSMTLNGLWLDNTVWCPRHVMCPADQ
LSDPNYDALLISMTNHSFSVQKHILRVVGHAMQGTLLKLTVDVANPSTPA
YTFTTVKPGAAFSVLACYNGRPTGTFTVVMRPNYTIKGSFLCGSCGSVGY
TKEGSVINFCYMHQMELANGTHTGSAFDGTMYGAFMDKQVHQVQLTDKYC
SVNVVAWLYAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGTQSVDM
LAVKTGVAIEQLLYAIQQLYTGFQGKQILGSTMLEDEFTPEDVNMQIM

Ligand information

• Ligand ID: QZ7
• InChI: InChI=1S/C20H33F2N3O5/c1-12(2)9-16(25-19(29)30-15-3-6-20(21,22)7-4-15)18(28)24-14(11-26)10-13-5-8-23-17(13)27/h12-16,26H,3-11H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t13-,14-,16-/m0/s1
• InChIKey: HMCDMSXQVSNUNZ-DZKIICNBSA-N
• SMILES:
  CACTVS 3.385: CC(C)C[CH](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[CH](CO)C[CH]2CCNC2=O
  OpenEye OEToolkits 2.0.7: CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OC2CCC(CC2)(F)F
  ACDLabs 12.01: C1(F)(CCC(CC1)OC(=O)NC(CC(C)C)C(NC(CC2C(=O)NCC2)CO)=O)F
  CACTVS 3.385: CC(C)C[C@H](NC(=O)OC1CCC(F)(F)CC1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
  OpenEye OEToolkits 2.0.7: CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OC2CCC(CC2)(F)F
• Formula: C20 H33 F2 N3 O5
• Name: N~2~-{[(4,4-difluorocyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
• PDB chain: 6vh1 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6vh1 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): F143 G146 C148 H166 M168 E169 Q192
• Binding residue (residue number reindexed from 1): F140 G143 C145 H163 M165 E166 Q189
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.1.1.57: methyltransferase cap1.
  3.4.19.12: ubiquitinyl hydrolase 1.
  3.6.4.12: DNA helicase.
  3.6.4.13: RNA helicase.

Gene Ontology

Molecular Function

• GO:0008233 peptidase activity

Biological Process

• GO:0019082 viral protein processing

External links

• PDB: RCSB:6vh1, PDBe:6vh1, PDBj:6vh1
• PDBsum: 6vh1
• PubMed: 32747425
• UniProt: T2B9U0