Structure of PDB 4tww Chain A

Receptor sequence

>4twwA (length=306)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDML
NPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDIQTAQAAGTDTTI
TLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQC
SGVTFQ

3D structure

• PDB: 4tww Fused-ring structure of decahydroisoquinolin as a novel scaffold for SARS 3CL protease inhibitors
• Chain: A
• Resolution: 2.42 Å

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.-

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	3A7	A	H41 M49 F140 L141 N142 G143 S144 C145 H163 E166 D187 I188	H41 M49 F140 L141 N142 G143 S144 C145 H163 E166 D187 I188	MOAD: ic50=63uM PDBbind-CN: -logKd/Ki=4.20,IC50=63uM BindingDB: IC50=63000nM

Gene Ontology

Molecular Function

• GO:0008233 peptidase activity

Biological Process

• GO:0019082 viral protein processing

External links

• PDB: RCSB:4tww, PDBe:4tww, PDBj:4tww
• PDBsum: 4tww
• PubMed: 25614110
• UniProt: P0C6X7|R1AB_SARS Replicase polyprotein 1ab (Gene Name=rep)