Structure of PDB 6vh3 Chain A Binding Site BS01

Receptor Information

>6vh3 Chain A (length=300) Species: 1335626 (Middle East respiratory syndrome-related coronavirus)

HHSGLVKMSHPSGDVEACMVQVTCGSMTLNGLWLDNTVWCPRHVMCPADQ
LSDPNYDALLISMTNHSFSVQKHNLRVVGHAMQGTLLKLTVDVANPSTPA
YTFTTVKPGAAFSVLACYNGRPTGTFTVVMRPNYTIKGSFLCGSCGSVGY
TKEGSVINFCYMHQMELANGTHTGSAFDGTMYGAFMDKQVHQVQLTDKYC
SVNVVAWLYAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGTQSVDM
LAVKTGVAIEQLLYAIQQLYTGFQGKQILGSTMLEDEFTPEDVNMQIMGV

Ligand information

• Ligand ID: QYS
• InChI: InChI=1S/C21H35F2N3O8S/c1-12(2)9-15(26-20(30)34-11-13-3-6-21(22,23)7-4-13)18(28)25-16(19(29)35(31,32)33)10-14-5-8-24-17(14)27/h12-16,19,29H,3-11H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33)/t14-,15-,16-,19?/m0/s1
• InChIKey: BHZBRFONZANPNK-ZYHFAYPJSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC(CC2)(F)F
  OpenEye OEToolkits 2.0.7: CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC(CC2)(F)F
  CACTVS 3.385: CC(C)C[C@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O
  ACDLabs 12.01: C2(F)(CCC(COC(=O)NC(CC(C)C)C(NC(CC1C(=O)NCC1)C(S(=O)(=O)O)O)=O)CC2)F
  CACTVS 3.385: CC(C)C[CH](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O
• Formula: C21 H35 F2 N3 O8 S
• Name: (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
• ChEMBL: CHEMBL5095608
• PDB chain: 6vh3 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6vh3 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): H41 F143 C148 H166 Q167 M168 E169 L170 A171 D190 Q192 V193 H194 Q195
• Binding residue (residue number reindexed from 1): H43 F140 C145 H163 Q164 M165 E166 L167 A168 D187 Q189 V190 H191 Q192
• 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:6vh3, PDBe:6vh3, PDBj:6vh3
• PDBsum: 6vh3
• PubMed: 32747425
• UniProt: T2B9U0