Structure of PDB 9ik2 Chain A Binding Site BS01

Receptor Information

>9ik2 Chain A (length=304) 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
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
SGVT

Ligand information

Ligand ID

A1D9H

InChI

InChI=1S/C27H41N5O5/c1-26(2,3)21(32-25(36)37-27(4,5)6)24(35)31-20(14-17-10-8-7-9-11-17)23(34)30-19(16-28)15-18-12-13-29-22(18)33/h7-11,16,18-21,28H,12-15H2,1-6H3,(H,29,33)(H,30,34)(H,31,35)(H,32,36)/b28-16+/t18-,19+,20+,21-/m1/s1

InChIKey

YWXGXHNDBCVDDN-NFIWZKORSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	[H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C
OpenEye OEToolkits 2.0.7	CC(C)(C)C(C(=O)NC(Cc1ccccc1)C(=O)NC(CC2CCNC2=O)C=N)NC(=O)OC(C)(C)C
CACTVS 3.385	CC(C)(C)OC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N)C(C)(C)C
CACTVS 3.385	CC(C)(C)OC(=O)N[CH](C(=O)N[CH](Cc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)C=N)C(C)(C)C

Formula

C27 H41 N5 O5

Name

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-azanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate

ChEMBL

DrugBank

ZINC

PDB chain

9ik2 Chain A Residue 401 [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	9ik2 Structure-guided discovery of a small molecule inhibitor of SARS-CoV-2 main protease with potent in vitro and in vivo antiviral activities
Resolution	1.8 Å
Binding residue (original residue number in PDB)	L27 P39 H41 F140 L141 G143 S144 C145 H163 H164 M165 E166 T190
Binding residue (residue number reindexed from 1)	L27 P39 H41 F140 L141 G143 S144 C145 H163 H164 M165 E166 T190
Annotation score	1

External links

PDB	RCSB:9ik2, PDBe:9ik2, PDBj:9ik2
PDBsum	9ik2
PubMed
UniProt	P0DTC1\|R1A_SARS2 Replicase polyprotein 1a

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