Structure of PDB 8u9w Chain A Binding Site BS01

Receptor Information

>8u9w Chain A (length=306) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDML
NPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
SGVTFQ

Ligand information

• Ligand ID: W1U
• InChI: InChI=1S/C24H36N4O4/c1-24(2,3)14-19(22(31)26-18(15-29)13-17-9-11-25-21(17)30)27-23(32)28-12-10-20(28)16-7-5-4-6-8-16/h4-8,17-20,29H,9-15H2,1-3H3,(H,25,30)(H,26,31)(H,27,32)/t17-,18+,19-,20+/m0/s1
• InChIKey: RNGRFQJASXSQSF-ZGXWSNOMSA-N
• SMILES:
  CACTVS 3.385: CC(C)(C)C[C@H](NC(=O)N1CC[C@@H]1c2ccccc2)C(=O)N[C@@H](CO)C[C@@H]3CCNC3=O
  ACDLabs 12.01: O=C(NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO)N1CCC1c1ccccc1
  OpenEye OEToolkits 2.0.7: CC(C)(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)N2CC[C@@H]2c3ccccc3
  CACTVS 3.385: CC(C)(C)C[CH](NC(=O)N1CC[CH]1c2ccccc2)C(=O)N[CH](CO)C[CH]3CCNC3=O
  OpenEye OEToolkits 2.0.7: CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)N2CCC2c3ccccc3
• Formula: C24 H36 N4 O4
• Name: N-{(2R)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-N~2~-[(2R)-2-phenylazetidine-1-carbonyl]-L-leucinamide
• PDB chain: 8u9w Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8u9w Structure of the SARS-CoV-2 main protease in complex with inhibitors
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): F140 C145 H163 H164 M165 E166 Q189
• Binding residue (residue number reindexed from 1): F140 C145 H163 H164 M165 E166 Q189
• Annotation score: 1

External links

• PDB: RCSB:8u9w, PDBe:8u9w, PDBj:8u9w
• PDBsum: 8u9w
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)