Structure of PDB 8aiq Chain AAA Binding Site BS01

Receptor Information

>8aiq Chain AAA (length=306) Species: 2901879 (Severe acute respiratory syndrome coronavirus)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDML
NPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
SGVTFQ

Ligand information

• Ligand ID: MXU
• InChI: InChI=1S/C24H35N5O7/c1-24(2,3)36-23(35)28-15-5-4-10-29(22(15)34)17(11-13-6-7-13)21(33)27-16(18(30)19(25)31)12-14-8-9-26-20(14)32/h4-5,10,13-14,16-18,30H,6-9,11-12H2,1-3H3,(H2,25,31)(H,26,32)(H,27,33)(H,28,35)/t14-,16-,17-,18+/m0/s1
• InChIKey: WNCHATFCLSCVLN-LEUOFYLZSA-N
• SMILES:
  CACTVS 3.385: CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(N)=O)C1=O
  CACTVS 3.385: CC(C)(C)OC(=O)NC1=CC=CN([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(N)=O)C1=O
  OpenEye OEToolkits 2.0.7: CC(C)(C)OC(=O)NC1=CC=CN(C1=O)C(CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O)N)O
  OpenEye OEToolkits 2.0.7: CC(C)(C)OC(=O)NC1=CC=CN(C1=O)[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(=O)N)O
• Formula: C24 H35 N5 O7
• Name: ~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{S},3~{R})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
• PDB chain: 8aiq Chain AAA Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8aiq Main Protease SARS-COV-2 in complex with the inhibitor MG-87
• Resolution: 2.19 Å
• Binding residue (original residue number in PDB): H41 M49 F140 N142 G143 C145 H163 H164 M165 E166 L167 P168 D187 R188 Q189
• Binding residue (residue number reindexed from 1): H41 M49 F140 N142 G143 C145 H163 H164 M165 E166 L167 P168 D187 R188 Q189
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 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:8aiq, PDBe:8aiq, PDBj:8aiq
• PDBsum: 8aiq
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)