Structure of PDB 7xry Chain A Binding Site BS01

Receptor Information
>7xry Chain A (length=299) 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]
LVKMSHPSGDVEACMVQVTCGSMTLNGLWLDNTVWCPRHVMCPADQLSDP
NYDALLISMTNHSFSVQKHIGAPANLRVVGHAMQGTLLKLTVDVANPSTP
AYTFTTVKPGAAFSVLACYNGRPTGTFTVVMRPNYTIKGSFLCGSCGSVG
YTKEGSVINFCYMHQMELANGTHTGSAFDGTMYGAFMDKQVHQVQLTDKY
CSVNVVAWLYAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGTQSVD
MLAVKTGVAIEQLLYAIQQLYTGFQGKQILGSTMLEDEFTPEDVNMQIM
Ligand information
Ligand IDHUR
InChIInChI=1S/C30H33N5O5S/c1-16(2)13-22(34-29(39)23-15-18-19(32-23)8-6-9-24(18)40-3)28(38)33-21(14-17-11-12-31-27(17)37)26(36)30-35-20-7-4-5-10-25(20)41-30/h4-10,15-17,21-22,32H,11-14H2,1-3H3,(H,31,37)(H,33,38)(H,34,39)/t17-,21-,22-/m0/s1
InChIKeyJBLLRCOZJMVOAE-HSQYWUDLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C(=O)c4sc5ccccc5n4
CACTVS 3.385COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c4sc5ccccc5n4
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(=O)c2nc3ccccc3s2)NC(=O)c4cc5c([nH]4)cccc5OC
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c2nc3ccccc3s2)NC(=O)c4cc5c([nH]4)cccc5OC
FormulaC30 H33 N5 O5 S
NameN-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
ChEMBLCHEMBL2435614
DrugBank
ZINCZINC000096935237
PDB chain7xry Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7xry Structural Basis for the Inhibition of Coronaviral Main Proteases by a Benzothiazole-Based Inhibitor.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		M25 H41 F143 L144 G146 C148 H166 Q167 M168 E169 K191 Q192 V193 H194
Binding residue
(residue number reindexed from 1)		M23 H39 F141 L142 G144 C146 H164 Q165 M166 E167 K189 Q190 V191 H192
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.56: mRNA (guanine-N(7))-methyltransferase.
2.1.1.57: methyltransferase cap1.
2.7.7.48: RNA-directed RNA polymerase.
2.7.7.50: mRNA guanylyltransferase.
3.1.13.-
3.4.19.12: ubiquitinyl hydrolase 1.
3.4.22.-
3.6.4.12: DNA helicase.
3.6.4.13: RNA helicase.
4.6.1.-
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:7xry, PDBe:7xry, PDBj:7xry
PDBsum7xry
PubMed36146880
UniProtK9N7C7|R1AB_MERS1 Replicase polyprotein 1ab (Gene Name=rep)

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