Structure of PDB 9ata Chain A Binding Site BS02

Receptor Information

>9ata Chain A (length=306) Species: 1335626 (Middle East respiratory syndrome-related coronavirus)

HHSGLVKMSHPSGDVEACMVQVTCGSMTLNGLWLDNTVWCPRHVMCPADQ
LSDPNYDALLISMTNHSFSVQKHIGAPANLRVVGHAMQGTLLKLTVDVAN
PSTPAYTFTTVKPGAAFSVLACYNGRPTGTFTVVMRPNYTIKGSFLCGSC
GSVGYTKEGSVINFCYMHQMELANGTHTGSAFDGTMYGAFMDKQVHQVQL
TDKYCSVNVVAWLYAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGT
QSVDMLAVKTGVAIEQLLYAIQQLYTGFQGKQILGSTMLEDEFTPEDVNM
QIMGVV

Ligand information

• Ligand ID: A1AGH
• InChI: InChI=1S/C27H40N4O9S/c1-17(2)14-21(25(34)29-22(26(35)41(37,38)39)15-19-10-12-28-24(19)33)30-27(36)40-16-20-8-9-23(32)31(20)13-11-18-6-4-3-5-7-18/h3-7,17,19-22,26,35H,8-16H2,1-2H3,(H,28,33)(H,29,34)(H,30,36)(H,37,38,39)/t19-,20-,21-,22-,26+/m0/s1
• InChIKey: FDODUQVFBIGMCE-LEUUJVKFSA-N
• SMILES:
  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)OC[C@@H]2CCC(=O)N2CCc3ccccc3
  OpenEye OEToolkits 2.0.7: CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2CCc3ccccc3
  CACTVS 3.385: CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CCc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O
  CACTVS 3.385: CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1CCc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O
  ACDLabs 12.01: O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1CCc1ccccc1)C(O)S(=O)(=O)O
• Formula: C27 H40 N4 O9 S
• Name: (1R,2S)-1-hydroxy-2-{[N-({[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
• PDB chain: 9ata Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9ata Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
• Resolution: 1.65 Å
• Binding residue (original residue number in PDB): F143 C148 H166 Q167 M168 E169 L170 Q192 H194
• Binding residue (residue number reindexed from 1): F145 C150 H168 Q169 M170 E171 L172 Q194 H196
• Annotation score: 1

External links

• PDB: RCSB:9ata, PDBe:9ata, PDBj:9ata
• PDBsum: 9ata
• PubMed: 38953866
• UniProt: K9N638|R1A_MERS1 Replicase polyprotein 1a (Gene Name=1a)