Structure of PDB 7l8h Chain A Binding Site BS01

Receptor Information
>7l8h Chain A (length=185) Species: 42789 (enterovirus D68) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMASGPGFDFAQAIMKKNTVIARTEKGEFTMLGVYDRVAVIPTHASVGE
TIYINDVETKVLDACALRDLTDTNLEITIVKLDRNQKFRDIRHFLPRYED
DYNDAVLSVHTSKFPNMYIPVGQVTNYGFLNLGGTPTHRILMYNFPTRAG
QCGGVVTTTGKVIGIHVGGNGAQGFAAMLLHSYFS
Ligand information
Ligand IDAG7
InChIInChI=1S/C31H41FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-9,14,18,21-22,24,28H,5,10-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/t21-,22+,24+,28-/m0/s1
InChIKeyLMIUALQNZXJHOG-IFILWLFVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NC(C(=O)CC(C(=O)NC(CC1C(=O)NCC1)CCC(=O)OCC)Cc2ccc(F)cc2)C(C)C)c3noc(c3)C
CACTVS 3.370CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC(=O)[CH](NC(=O)c2cc(C)on2)C(C)C)Cc3ccc(F)cc3
OpenEye OEToolkits 1.7.2CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccc(cc2)F)CC(=O)C(C(C)C)NC(=O)c3cc(on3)C
CACTVS 3.370CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c2cc(C)on2)C(C)C)Cc3ccc(F)cc3
OpenEye OEToolkits 1.7.2CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccc(cc2)F)CC(=O)[C@H](C(C)C)NC(=O)c3cc(on3)C
FormulaC31 H41 F N4 O7
Name4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER;
RUPINTRIVIR, bound form
ChEMBL
DrugBank
ZINCZINC000014880293
PDB chain7l8h Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7l8h Pan-3C Protease Inhibitor Rupintrivir Binds SARS-CoV-2 Main Protease in a Unique Binding Mode.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H40 E71 L125 N126 L127 G128 T130 T142 A144 C147 H161 V162 G163 G164 N165
Binding residue
(residue number reindexed from 1)		H45 E76 L130 N131 L132 G133 T135 T147 A149 C152 H166 V167 G168 G169 N170
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.48: RNA-directed RNA polymerase.
3.4.22.28: picornain 3C.
3.4.22.29: picornain 2A.
3.6.1.15: nucleoside-triphosphate phosphatase.
Gene Ontology
Molecular Function
GO:0004197 cysteine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:7l8h, PDBe:7l8h, PDBj:7l8h
PDBsum7l8h
PubMed34506130
UniProtA0A097BW12

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