Structure of PDB 9asv Chain A Binding Site BS01

Receptor Information
>9asv Chain A (length=300) 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
LSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSG
Ligand information
Ligand IDA1AGE
InChIInChI=1S/C26H38N4O9S/c1-16(2)12-20(24(33)28-21(25(34)40(36,37)38)13-18-10-11-27-23(18)32)29-26(35)39-15-19-8-9-22(31)30(19)14-17-6-4-3-5-7-17/h3-7,16,18-21,25,34H,8-15H2,1-2H3,(H,27,32)(H,28,33)(H,29,35)(H,36,37,38)/t18-,19-,20-,21-,25+/m0/s1
InChIKeyAUDFKQBBLRSAHE-ROYUMMMZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1Cc1ccccc1)C(O)S(=O)(=O)O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2Cc3ccccc3
CACTVS 3.385CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc2ccccc2)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)N2Cc3ccccc3
CACTVS 3.385CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1Cc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O
FormulaC26 H38 N4 O9 S
Name(1R,2S)-2-{[N-({[(2S)-1-benzyl-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 chain9asv 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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PDB9asv 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 F140 N142 C145 H163 H164 M165 E166 P168 Q189 T190 A191
Binding residue
(residue number reindexed from 1)		H39 F138 N140 C143 H161 H162 M163 E164 P166 Q187 T188 A189
Annotation score1
External links
PDB RCSB:9asv, PDBe:9asv, PDBj:9asv
PDBsum9asv
PubMed38953866
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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