Structure of PDB 2a5k Chain B Binding Site BS01

Receptor Information
>2a5k Chain B (length=300) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDML
NPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTI
TLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQC
Ligand information
Ligand IDAZP
InChIInChI=1S/C32H43N5O9/c1-4-45-31(43)26(38)19-28(40)37(16-15-27(33)39)36-30(42)25(18-22-11-7-5-8-12-22)34-29(41)24(17-21(2)3)35-32(44)46-20-23-13-9-6-10-14-23/h5-14,21,24-26,38H,4,15-20H2,1-3H3,(H2,33,39)(H,34,41)(H,35,44)(H,36,42)/t24-,25-,26-/m0/s1
InChIKeyIKHWYRGVVLWKMO-GSDHBNRESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOC(=O)[C@H](CC(=O)N(CCC(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)O
CACTVS 3.341CCOC(=O)[CH](O)CC(=O)N(CCC(N)=O)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)NC(=O)OCc2ccccc2
CACTVS 3.341CCOC(=O)[C@@H](O)CC(=O)N(CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2
ACDLabs 10.04O=C(OCC)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)Cc2ccccc2)CCC(=O)N
OpenEye OEToolkits 1.5.0CCOC(=O)C(CC(=O)N(CCC(=O)N)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2)O
FormulaC32 H43 N5 O9
Name(5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14-HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,11-TETRAAZAPENTADECAN-15-OATE
ChEMBL
DrugBank
ZINCZINC000024735038
PDB chain2a5k Chain B Residue 307 [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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PDB2a5k Crystal Structures of the Main Peptidase from the SARS Coronavirus Inhibited by a Substrate-like Aza-peptide Epoxide
Resolution2.3 Å
Binding residue
(original residue number in PDB)		T25 H41 M49 F140 L141 N142 G143 C145 H163 H164 M165 E166 P168 D187 Q189 T190 A191
Binding residue
(residue number reindexed from 1)		T25 H41 M49 F140 L141 N142 G143 C145 H163 H164 M165 E166 P168 D187 Q189 T190 A191
Annotation score1
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:2a5k, PDBe:2a5k, PDBj:2a5k
PDBsum2a5k
PubMed16219322
UniProtP0C6X7|R1AB_SARS Replicase polyprotein 1ab (Gene Name=rep)

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