Structure of PDB 9asy Chain A Binding Site BS01

Receptor Information
>9asy Chain A (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 IDA1AGI
InChIInChI=1S/C26H37ClN4O9S/c1-15(2)10-20(24(34)29-21(25(35)41(37,38)39)12-17-8-9-28-23(17)33)30-26(36)40-14-19-6-7-22(32)31(19)13-16-4-3-5-18(27)11-16/h3-5,11,15,17,19-21,25,35H,6-10,12-14H2,1-2H3,(H,28,33)(H,29,34)(H,30,36)(H,37,38,39)/t17-,19-,20-,21-,25+/m0/s1
InChIKeyJNJYSDKMQGAPIR-SCILSMOKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1Cc2cccc(Cl)c2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O
CACTVS 3.385CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc2cccc(Cl)c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7CC(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)N2Cc3cccc(c3)Cl
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2Cc3cccc(c3)Cl
ACDLabs 12.01O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1Cc1cc(Cl)ccc1)C(O)S(=O)(=O)O
FormulaC26 H37 Cl N4 O9 S
Name(1R,2S)-2-({N-[({(2S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
ChEMBL
DrugBank
ZINC
PDB chain9asy Chain A Residue 401 [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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PDB9asy Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H41 N142 C145 H163 H164 M165 E166 L167 P168 Q189 T190 A191 Q192
Binding residue
(residue number reindexed from 1)		H39 N140 C143 H161 H162 M163 E164 L165 P166 Q187 T188 A189 Q190
Annotation score1
External links
PDB RCSB:9asy, PDBe:9asy, PDBj:9asy
PDBsum9asy
PubMed38953866
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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