Structure of PDB 2vj1 Chain B Binding Site BS01

Receptor Information
>2vj1 Chain B (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 IDXP1
InChIInChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
InChIKeyYDIYEOMDOWUDTJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)c1ccc(cc1)C(=O)O
CACTVS 3.341CN(C)c1ccc(cc1)C(O)=O
ACDLabs 10.04O=C(O)c1ccc(N(C)C)cc1
FormulaC9 H11 N O2
Name4-(DIMETHYLAMINO)BENZOIC ACID
ChEMBLCHEMBL112322
DrugBankDB08748
ZINCZINC000000388582
PDB chain2vj1 Chain B Residue 1304 [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)		N142 G143 C145 E166
Binding residue
(residue number reindexed from 1)		N141 G142 C144 E165
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.30,IC50=5uM
BindingDB: Ki=1380nM
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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