Structure of PDB 2op9 Chain B Binding Site BS01

Receptor Information
>2op9 Chain B (length=299) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTEDMLN
PNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKY
KFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFN
IDYCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITL
NVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGP
LSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCS
Ligand information
Ligand IDWR1
InChIInChI=1S/C22H26N2O5/c1-16(20(26)12-13-25)23-21(27)19(14-17-8-4-2-5-9-17)24-22(28)29-15-18-10-6-3-7-11-18/h2-11,16,19,25H,12-15H2,1H3,(H,23,27)(H,24,28)/t16-,19+/m1/s1
InChIKeyUUOOAGBWJUGBMV-APWZRJJASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(=O)CCO)NC(=O)C(Cc1ccccc1)NC(=O)OCc2ccccc2
ACDLabs 10.04O=C(CCO)C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)C
OpenEye OEToolkits 1.5.0C[C@H](C(=O)CCO)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2
CACTVS 3.341C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)CCO
CACTVS 3.341C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)CCO
FormulaC22 H26 N2 O5
NameNALPHA-[(BENZYLOXY)CARBONYL]-N-[(1R)-4-HYDROXY-1-METHYL-2-OXOBUTYL]-L-PHENYLALANINAMIDE
ChEMBL
DrugBankDB08732
ZINCZINC000016052314
PDB chain2op9 Chain B Residue 602 [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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PDB2op9 Substrate Specificity Profiling and Identification of a New Class of Inhibitor for the Major Protease of the SARS Coronavirus.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H41 M49 G143 S144 C145 M165 E166 D187 R188
Binding residue
(residue number reindexed from 1)		H41 M48 G142 S143 C144 M163 E164 D185 R186
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.66,Ki=2.2uM
BindingDB: Ki=2200nM
Enzymatic activity
Catalytic site (original residue number in PDB) H41 G143 C145
Catalytic site (residue number reindexed from 1) H41 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:2op9, PDBe:2op9, PDBj:2op9
PDBsum2op9
PubMed17605471
UniProtP0C6X7|R1AB_SARS Replicase polyprotein 1ab (Gene Name=rep)

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