Structure of PDB 2v6n Chain A Binding Site BS01

Receptor Information
>2v6n Chain A (length=306) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDML
NPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTI
TLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQC
SGVTFQ
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 chain2v6n Chain A Residue 2307 [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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PDB2v6n A Structural View of the Inactivation of the Sars Coronavirus Main Proteinase by Benzotriazole Esters.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		P39 H41 M49 C145 H164 M165 D187 R188
Binding residue
(residue number reindexed from 1)		P39 H41 M49 C145 H164 M165 D187 R188
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.86,Ki=1.38uM
BindingDB: Ki=1380nM
Enzymatic activity
Catalytic site (original residue number in PDB) H41 G143 C145
Catalytic site (residue number reindexed from 1) H41 G143 C145
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:2v6n, PDBe:2v6n, PDBj:2v6n
PDBsum2v6n
PubMed18559270
UniProtP0C6X7|R1AB_SARS Replicase polyprotein 1ab (Gene Name=rep)

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