BioLiP

Receptor Information

>8uld Chain A (length=305) Species: 2901879 (Severe acute respiratory syndrome coronavirus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDML
NPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTI
TLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQC
SGVTF

Ligand ID

WYR

InChI

InChI=1S/C34H46FN5O7/c1-20(2)16-27(31(43)38-26(18-24-14-15-36-30(24)42)29(41)33(45)37-21(3)4)39-32(44)28(17-22-10-12-25(35)13-11-22)40-34(46)47-19-23-8-6-5-7-9-23/h5-13,20-21,24,26-29,41H,14-19H2,1-4H3,(H,36,42)(H,37,45)(H,38,43)(H,39,44)(H,40,46)/t24-,26-,27-,28-,29+/m0/s1

InChIKey

BQVFQZWCCRSJJV-MZCDCCSRSA-N

SMILES

Software	SMILES
ACDLabs 12.01	Fc1ccc(cc1)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)C(=O)NC(C)C
OpenEye OEToolkits 2.0.7	CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](C(=O)NC(C)C)O)NC(=O)[C@H](Cc2ccc(cc2)F)NC(=O)OCc3ccccc3
CACTVS 3.385	CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(=O)NC(C)C
CACTVS 3.385	CC(C)C[CH](NC(=O)[CH](Cc1ccc(F)cc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NC(C)C
OpenEye OEToolkits 2.0.7	CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C(=O)NC(C)C)O)NC(=O)C(Cc2ccc(cc2)F)NC(=O)OCc3ccccc3

Formula

C34 H46 F N5 O7

Name

N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2S,3R)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(propan-2-yl)amino]butan-2-yl}-L-leucinamide;
GSK3487016A

ChEMBL

DrugBank

ZINC

PDB chain

8uld 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	8uld Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement.
Resolution	1.8 Å
Binding residue (original residue number in PDB)	H41 F140 N142 G143 C145 H163 H164 M165 E166 P168 Q189 T190 A191 Q192
Binding residue (residue number reindexed from 1)	H41 F140 N142 G143 C145 H163 H164 M165 E166 P168 Q189 T190 A191 Q192
Annotation score	1

Enzyme Commision number

2.1.1.-
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:8uld, PDBe:8uld, PDBj:8uld
PDBsum	8uld
PubMed	38309201
UniProt	P0C6X7\|R1AB_SARS Replicase polyprotein 1ab (Gene Name=rep)

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Structure of PDB 8uld Chain A Binding Site BS01