Structure of PDB 7t3z Chain A Binding Site BS01

Receptor Information

>7t3z Chain A (length=306) Species: 1263720 (Betacoronavirus England 1)

HHSGLVKMSHPSGDVEACMVQVTCGSMTLNGLWLDNTVWCPRHVMCPADQ
LSDPNYDALLISMTNHSFSVQKHIGAPANLRVVGHAMQGTLLKLTVDVAN
PSTPAYTFTTVKPGAAFSVLACYNGRPTGTFTVVMRPNYTIKGSFLCGSC
GSVGYTKEGSVINFCYMHQMELANGTHTGSAFDGTMYGAFMDKQVHQVQL
TDKYCSVNVVAWLYAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGT
QSVDMLAVKTGVAIEQLLYAIQQLYTGFQGKQILGSTMLEDEFTPEDVNM
QIMGVV

Ligand information

• Ligand ID: FHS
• InChI: InChI=1S/C30H44N4O9S/c1-19(2)14-23(27(37)32-24(28(38)44(40,41)42)16-21-8-11-31-26(21)36)33-29(39)43-22-17-30(18-22)9-12-34(13-10-30)25(35)15-20-6-4-3-5-7-20/h3-7,19,21-24,28,38H,8-18H2,1-2H3,(H,31,36)(H,32,37)(H,33,39)(H,40,41,42)/t21-,23-,24-,28-/m0/s1
• InChIKey: YKVWDIALSLITCN-GLIKCIFVSA-N
• SMILES:
  CACTVS 3.385: CC(C)C[C@H](NC(=O)OC1CC2(CCN(CC2)C(=O)Cc3ccccc3)C1)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@@H](O)[S](O)(=O)=O
  ACDLabs 12.01: O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OC1CC2(CCN(CC2)C(=O)Cc2ccccc2)C1)C(O)S(=O)(=O)O
  OpenEye OEToolkits 2.0.7: CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CCN(CC3)C(=O)Cc4ccccc4
  OpenEye OEToolkits 2.0.7: CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CCN(CC3)C(=O)Cc4ccccc4
  CACTVS 3.385: CC(C)C[CH](NC(=O)OC1CC2(CCN(CC2)C(=O)Cc3ccccc3)C1)C(=O)N[CH](C[CH]4CCNC4=O)[CH](O)[S](O)(=O)=O
• Formula: C30 H44 N4 O9 S
• Name: (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[7-(phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
• PDB chain: 7t3z Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7t3z Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): H41 F143 L144 G146 S147 C148 H166 Q167 M168 E169 L170 D190 K191 Q192
• Binding residue (residue number reindexed from 1): H43 F145 L146 G148 S149 C150 H168 Q169 M170 E171 L172 D192 K193 Q194
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.7.50: mRNA guanylyltransferase.
  3.4.19.12: ubiquitinyl hydrolase 1.
  3.4.22.-
  3.4.22.69: SARS coronavirus main proteinase.

Gene Ontology

Molecular Function

• GO:0008233 peptidase activity

Biological Process

• GO:0019082 viral protein processing

External links

• PDB: RCSB:7t3z, PDBe:7t3z, PDBj:7t3z
• PDBsum: 7t3z
• PubMed: 35638577
• UniProt: K9N638|R1A_MERS1 Replicase polyprotein 1a (Gene Name=1a)