Structure of PDB 8qdc Chain A Binding Site BS01

Receptor Information
>8qdc Chain A (length=300) Species: 2901879 (Severe acute respiratory syndrome coronavirus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDML
NPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
Ligand information
Ligand IDXV9
InChIInChI=1S/C36H46N6O5/c1-6-29(39-35(46)47-24-28-20-14-9-15-21-28)32(43)40-31(36(2,3)4)33(44)38-30(22-26-16-10-7-11-17-26)34(45)41(5)42(25-37)23-27-18-12-8-13-19-27/h7-21,25,29-31,37H,6,22-24H2,1-5H3,(H,38,44)(H,39,46)(H,40,43)/b37-25-/t29-,30-,31+/m0/s1
InChIKeyNHQUTJQVPJWESZ-YEPDJPBYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)N(Cc3ccccc3)C=N)C(C)(C)C
OpenEye OEToolkits 2.0.7CCC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)N(C)N(Cc2ccccc2)C=N)C(C)(C)C)NC(=O)OCc3ccccc3
CACTVS 3.385CC[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C(=O)N[CH](Cc2ccccc2)C(=O)N(C)N(Cc3ccccc3)C=N)C(C)(C)C
OpenEye OEToolkits 2.0.7[H]/N=C\N(Cc1ccccc1)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC)NC(=O)OCc3ccccc3
FormulaC36 H46 N6 O5
Name(phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-[[iminomethyl-(phenylmethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate
ChEMBL
DrugBank
ZINC
PDB chain8qdc 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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PDB8qdc Development of an active-site titrant for SARS-CoV-2 main protease as an indispensable tool for evaluating enzyme kinetics.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		H41 M49 L141 N142 C145 M165 E166 R188 Q189
Binding residue
(residue number reindexed from 1)		H41 M49 L141 N142 C145 M165 E166 R188 Q189
Annotation score1
External links
PDB RCSB:8qdc, PDBe:8qdc, PDBj:8qdc
PDBsum8qdc
PubMed38799620
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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