Structure of PDB 4ylu Chain B Binding Site BS01

Receptor Information
>4ylu Chain B (length=302) 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]
SGLVKMSHPSGDVEACMVQVTCGSMTLNGLWLDNTVWCPRHVMCPADQLS
DPNYDALLISMTNHSFSVQKHIGAPANLRVVGHAMQGTLLKLTVDVANPS
TPAYTFTTVKPGAAFSVLACYNGRPTGTFTVVMRPNYTIKGSFLCGSCGS
VGYTKEGSVINFCYMHQMELANGTHTGSAFDGTMYGAFMDKQVHQVQLTD
KYCSVNVVAWLYAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGTQS
VDMLAVKTGVAIEQLLYAIQQLYTGFQGKQILGSTMLEDEFTPEDVNMQI
MG
Ligand information
Ligand IDR30
InChIInChI=1S/C22H21N5O2S/c1-2-21(28)23-17-7-9-18(10-8-17)26(13-16-11-12-30-15-16)22(29)14-27-20-6-4-3-5-19(20)24-25-27/h3-12,15H,2,13-14H2,1H3,(H,23,28)
InChIKeyTWIVXCFEBRGEKY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1ccc(cc1)N(Cc2cscc2)C(=O)Cn3nnc4ccccc34
ACDLabs 12.01O=C(N(c1ccc(NC(CC)=O)cc1)Cc2cscc2)Cn3nnc4c3cccc4
OpenEye OEToolkits 1.9.2CCC(=O)Nc1ccc(cc1)N(Cc2ccsc2)C(=O)Cn3c4ccccc4nn3
FormulaC22 H21 N5 O2 S
NameN-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide
ChEMBLCHEMBL2442067
DrugBank
ZINCZINC000096940083
PDB chain4ylu Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ylu Ligand-induced Dimerization of Middle East Respiratory Syndrome (MERS) Coronavirus nsp5 Protease (3CLpro): IMPLICATIONS FOR nsp5 REGULATION AND THE DEVELOPMENT OF ANTIVIRALS.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		M25 H41 L49 F143 L144 C148 H166 M168 E169 D190 K191
Binding residue
(residue number reindexed from 1)		M25 H41 L49 F143 L144 C148 H166 M168 E169 D190 K191
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.00,IC50>100uM
Enzymatic activity
Catalytic site (original residue number in PDB) H41 G146 C148
Catalytic site (residue number reindexed from 1) H41 G146 C148
Enzyme Commision number 3.4.19.12: ubiquitinyl hydrolase 1.
Gene Ontology
Molecular Function
GO:0008233 peptidase activity
Biological Process
GO:0019082 viral protein processing

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Molecular Function
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Biological Process
External links
PDB RCSB:4ylu, PDBe:4ylu, PDBj:4ylu
PDBsum4ylu
PubMed26055715
UniProtV9TU12

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