Structure of PDB 2z94 Chain A Binding Site BS02

Receptor Information

>2z94 Chain A (length=306)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDML
NPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTI
TLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQC
SGVTFQ

Ligand information

• Ligand ID: TLD
• InChI: InChI=1S/C7H8S2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
• InChIKey: NIAAGQAEVGMHPM-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: Cc1ccc(c(c1)S)S
  CACTVS 3.341: Cc1ccc(S)c(S)c1
  ACDLabs 10.04: Sc1ccc(cc1S)C
• Formula: C7 H8 S2
• Name: 4-methylbenzene-1,2-dithiol;
  Toluene-3,4-dithiol
• ZINC: ZINC000000391963
• PDB chain: 2z94 Chain A Residue 902

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2z94 Structural basis of mercury- and zinc-conjugated complexes as SARS-CoV 3C-like protease inhibitors
• Resolution: 1.78 Å
• Binding residue (original residue number in PDB): H41 C145
• Binding residue (residue number reindexed from 1): H41 C145
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=5.85,Ki=1.4uM
  BindingDB: Ki=1400nM

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

External links

• PDB: RCSB:2z94, PDBe:2z94, PDBj:2z94
• PDBsum: 2z94
• PubMed: 17981158
• UniProt: P0C6X7|R1AB_SARS Replicase polyprotein 1ab (Gene Name=rep)