Structure of PDB 2vj1 Chain A Binding Site BS01

Receptor Information
>2vj1 Chain A (length=300) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLN
PNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKY
KFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFN
IDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTIT
LNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILG
PLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCS
Ligand information
Ligand IDBEZ
InChIInChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
InChIKeyWPYMKLBDIGXBTP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c1ccccc1
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(=O)O
CACTVS 3.370OC(=O)c1ccccc1
FormulaC7 H6 O2
NameBENZOIC ACID
ChEMBLCHEMBL541
DrugBankDB03793
ZINCZINC000000001011
PDB chain2vj1 Chain A Residue 1303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2vj1 A Structural View of the Inactivation of the Sars Coronavirus Main Proteinase by Benzotriazole Esters.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		H41 M49 M165 D187 R188 Q189
Binding residue
(residue number reindexed from 1)		H40 M48 M164 D186 R187 Q188
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H41 G143 C145
Catalytic site (residue number reindexed from 1) H40 G142 C144
Enzyme Commision number 2.1.1.-
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.-
3.4.22.69: SARS coronavirus main proteinase.
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:2vj1, PDBe:2vj1, PDBj:2vj1
PDBsum2vj1
PubMed18559270
UniProtP0C6X7|R1AB_SARS Replicase polyprotein 1ab (Gene Name=rep)

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