Structure of PDB 8wti Chain B Binding Site BS01

Receptor Information
>8wti Chain B (length=305) 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]
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDML
NPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRHNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
SGVTF
Ligand information
Ligand IDX1Z
InChIInChI=1S/C29H43F2N5O6S/c1-42-17-20(25(39)36-28(10-5-11-28)23(37)27(41)33-16-21-32-14-15-43-21)34-26(40)22(18-6-3-2-4-7-18)35-24(38)19-8-12-29(30,31)13-9-19/h14-15,18-20,22-23,37H,2-13,16-17H2,1H3,(H,33,41)(H,34,40)(H,35,38)(H,36,39)/t20-,22-,23-/m1/s1
InChIKeyUHHQICGXTSMHIU-YMPZKCBVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COCC(C(=O)NC1(CCC1)C(C(=O)NCc2nccs2)O)NC(=O)C(C3CCCCC3)NC(=O)C4CCC(CC4)(F)F
OpenEye OEToolkits 2.0.7COC[C@H](C(=O)NC1(CCC1)[C@@H](C(=O)NCc2nccs2)O)NC(=O)[C@@H](C3CCCCC3)NC(=O)C4CCC(CC4)(F)F
CACTVS 3.385COC[CH](NC(=O)[CH](NC(=O)C1CCC(F)(F)CC1)C2CCCCC2)C(=O)NC3(CCC3)[CH](O)C(=O)NCc4sccn4
CACTVS 3.385COC[C@@H](NC(=O)[C@H](NC(=O)C1CCC(F)(F)CC1)C2CCCCC2)C(=O)NC3(CCC3)[C@H](O)C(=O)NCc4sccn4
FormulaC29 H43 F2 N5 O6 S
Name~{N}-[(1~{R})-1-cyclohexyl-2-[[(2~{R})-3-methoxy-1-oxidanylidene-1-[[1-[(1~{S})-1-oxidanyl-2-oxidanylidene-2-(1,3-thiazol-2-ylmethylamino)ethyl]cyclobutyl]amino]propan-2-yl]amino]-2-oxidanylidene-ethyl]-4,4-bis(fluoranyl)cyclohexane-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain8wti Chain B 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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PDB8wti Discovery of alpha-Ketoamide inhibitors of SARS-CoV-2 main protease derived from quaternized P1 groups.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		T26 H41 M49 F140 L141 N142 G143 S144 C145 H163 H164 M165 E166 D187 Q189 Q192
Binding residue
(residue number reindexed from 1)		T26 H41 M49 F140 L141 N142 G143 S144 C145 H163 H164 M165 E166 D187 Q189 Q192
Annotation score1
External links
PDB RCSB:8wti, PDBe:8wti, PDBj:8wti
PDBsum8wti
PubMed38101266
UniProtP0DTC1|R1A_SARS2 Replicase polyprotein 1a

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