Structure of PDB 8u9v Chain A Binding Site BS01

Receptor Information

>8u9v Chain A (length=306) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDML
NPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
SGVTFQ

Ligand information

• Ligand ID: W1C
• InChI: InChI=1S/C21H32N4O5/c1-21(2,3)10-17(25-20(29)30-13-14-5-4-7-22-11-14)19(28)24-16(12-26)9-15-6-8-23-18(15)27/h4-5,7,11,15-17,26H,6,8-10,12-13H2,1-3H3,(H,23,27)(H,24,28)(H,25,29)/t15-,16+,17-/m0/s1
• InChIKey: YDBCMDSLDVEKPS-BBWFWOEESA-N
• SMILES:
  ACDLabs 12.01: CC(C)(C)CC(NC(=O)OCc1cccnc1)C(=O)NC(CC1CCNC1=O)CO
  OpenEye OEToolkits 2.0.7: CC(C)(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2cccnc2
  OpenEye OEToolkits 2.0.7: CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2cccnc2
  CACTVS 3.385: CC(C)(C)C[CH](NC(=O)OCc1cccnc1)C(=O)N[CH](CO)C[CH]2CCNC2=O
  CACTVS 3.385: CC(C)(C)C[C@H](NC(=O)OCc1cccnc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
• Formula: C21 H32 N4 O5
• Name: N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-N~2~-{[(pyridin-3-yl)methoxy]carbonyl}-L-leucinamide
• PDB chain: 8u9v Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8u9v Structure of the SARS-CoV-2 main protease in complex with inhibitors
• Resolution: 1.65 Å
• Binding residue (original residue number in PDB): H41 F140 N142 G143 C145 H163 H164 M165 E166
• Binding residue (residue number reindexed from 1): H41 F140 N142 G143 C145 H163 H164 M165 E166
• Annotation score: 1

External links

• PDB: RCSB:8u9v, PDBe:8u9v, PDBj:8u9v
• PDBsum: 8u9v
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)