Structure of PDB 9asw Chain A Binding Site BS02

Receptor Information

>9asw Chain A (length=298) 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
LSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC

Ligand information

Ligand ID

A1AGA

InChI

InChI=1S/C26H37FN4O9S/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

InChIKey

WUKOFKVFVKFOQQ-BEGIFEFTSA-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@@H](O)S(=O)(=O)O)NC(=O)OC[C@@H]2CCC(=O)N2Cc3cccc(c3)F
CACTVS 3.385	CC(C)C[CH](NC(=O)OC[CH]1CCC(=O)N1Cc2cccc(F)c2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O
CACTVS 3.385	CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc2cccc(F)c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)[S](O)(=O)=O
ACDLabs 12.01	O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OCC1CCC(=O)N1Cc1cc(F)ccc1)C(O)S(=O)(=O)O
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC2CCC(=O)N2Cc3cccc(c3)F

Formula

C26 H37 F N4 O9 S

Name

(1S,2S)-2-({N-[({(2S)-1-[(3-fluorophenyl)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 chain

9asw Chain A Residue 402 [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	9asw Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies.
Resolution	1.75 Å
Binding residue (original residue number in PDB)	F140 G143 C145 H163 H164 M165 E166 P168 Q189 T190 A191 Q192
Binding residue (residue number reindexed from 1)	F138 G141 C143 H161 H162 M163 E164 P166 Q187 T188 A189 Q190
Annotation score	1

External links

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

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