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Receptor Information

>8hvx Chain B (length=290) 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]

FRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICNCEDLLIR
KSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQ
TFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFC
YMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYA
AVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIA
VLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC

Ligand ID

80I

InChI

InChI=1S/C24H33N4O9P/c1-13(2)9-18(28-24(32)19-11-15-16(26-19)5-4-6-21(15)36-3)23(31)27-17(10-14-7-8-25-22(14)30)20(29)12-37-38(33,34)35/h4-6,11,13-14,17-18,26H,7-10,12H2,1-3H3,(H,25,30)(H,27,31)(H,28,32)(H2,33,34,35)/t14-,17-,18-/m0/s1

InChIKey

FQKALOFOWPDTED-WBAXXEDZSA-N

SMILES

Software	SMILES
CACTVS 3.385	COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7	CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COP(=O)(O)O)NC(=O)c2cc3c([nH]2)cccc3OC
CACTVS 3.385	COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C(=O)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)NC(CC1CCNC1=O)C(=O)COP(=O)(O)O)NC(=O)c2cc3c([nH]2)cccc3OC

Formula

C24 H33 N4 O9 P

Name

[(3~{S})-3-[[(2~{S})-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]-4-methyl-pentanoyl]amino]-2-oxidanylidene-4-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butyl] dihydrogen phosphate

PDB chain

8hvx Chain B 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	8hvx Crystal structure of SARS-Cov-2 main protease Y54C mutant in complex with PF07304814
Resolution	1.75 Å
Binding residue (original residue number in PDB)	F140 L141 N142 G143 C145 H163 H164 M165 E166 D187 Q189 T190 A191
Binding residue (residue number reindexed from 1)	F130 L131 N132 G133 C135 H153 H154 M155 E156 D177 Q179 T180 A181
Annotation score	1

Enzyme Commision number

2.1.1.56: mRNA (guanine-N(7))-methyltransferase.
2.1.1.57: methyltransferase cap1.
2.7.7.48: RNA-directed RNA polymerase.
2.7.7.50: mRNA guanylyltransferase.
3.1.13.-
3.4.19.12: ubiquitinyl hydrolase 1.
3.4.22.-
3.4.22.69: SARS coronavirus main proteinase.
3.6.4.12: DNA helicase.
3.6.4.13: RNA helicase.
4.6.1.-

	Molecular Function
GO:0008233	peptidase activity

	Biological Process
GO:0019082	viral protein processing

PDB	RCSB:8hvx, PDBe:8hvx, PDBj:8hvx
PDBsum	8hvx
PubMed	37532968
UniProt	P0DTD1\|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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Structure of PDB 8hvx Chain B Binding Site BS01