Structure of PDB 9asz Chain B Binding Site BS01

Receptor Information

>9asz Chain B (length=299) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

FRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNP
NYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYK
FVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNI
DYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITV
NVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGP
LSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS

Ligand information

Ligand ID

A1AGG

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-KAWFJRQCSA-N

SMILES

Software	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[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
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

Formula

C27 H40 N4 O9 S

Name

(1S,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

ChEMBL

DrugBank

ZINC

PDB chain

9asz Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	9asz Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
Resolution	1.95 Å
Binding residue (original residue number in PDB)	F140 N142 C145 H163 H164 M165 E166 D187 Q189 A191
Binding residue (residue number reindexed from 1)	F138 N140 C143 H161 H162 M163 E164 D185 Q187 A189
Annotation score	1

External links

PDB	RCSB:9asz, PDBe:9asz, PDBj:9asz
PDBsum	9asz
PubMed	38953866
UniProt	P0DTD1\|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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