Structure of PDB 6vgy Chain A Binding Site BS01

Receptor Information
>6vgy Chain A (length=297) Species: 1335626 (Middle East respiratory syndrome-related coronavirus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHSGLVKMSHPSGDVEACMVQVTCGSMTLNGLWLDNTVWCPRHVMCPADQ
LSDPNYDALLISMTNHSFSVQKHILRVVGHAMQGTLLKLTVDVANPSTPA
YTFTTVKPGAAFSVLACYNGRPTGTFTVVMRPNYTIKGSFLCGSCGSVGY
TKEGSVINFCYMHQMELANGTHTGSAFDGTMYGAFMDKQVHQVQLTDKYC
SVNVVAWLYAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGTQSVDM
LAVKTGVAIEQLLYAIQQLYTGFQGKQILGSTMLEDEFTPEDVNMQI
Ligand information
Ligand IDQZJ
InChIInChI=1S/C22H39N3O5/c1-4-15-5-7-18(8-6-15)30-22(29)25-19(11-14(2)3)21(28)24-17(13-26)12-16-9-10-23-20(16)27/h14-19,26H,4-13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1
InChIKeyFKEFWVPHLKQZHR-VMXHOPILSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[CH]1CC[CH](CC1)OC(=O)N[CH](CC(C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O
OpenEye OEToolkits 2.0.7CCC1CCC(CC1)OC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)CO
CACTVS 3.385CC[C@H]1CC[C@@H](CC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
OpenEye OEToolkits 2.0.7CCC1CCC(CC1)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO
ACDLabs 12.01C(CC1C(=O)NCC1)(NC(C(CC(C)C)NC(=O)OC2CCC(CC2)CC)=O)CO
FormulaC22 H39 N3 O5
NameN~2~-{[(trans-4-ethylcyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
ChEMBL
DrugBank
ZINC
PDB chain6vgy Chain A Residue 401 [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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PDB6vgy 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		F143 G146 C148 M168 E169 D190 Q192
Binding residue
(residue number reindexed from 1)		F140 G143 C145 M165 E166 D187 Q189
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6vgy, PDBe:6vgy, PDBj:6vgy
PDBsum6vgy
PubMed32747425
UniProtT2B9U0

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