Structure of PDB 7t43 Chain A Binding Site BS01

Receptor Information
>7t43 Chain A (length=299) 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]
GFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLN
PNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKY
KFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFN
IDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTIT
VNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILG
PLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
Ligand information
Ligand IDFN2
InChIInChI=1S/C28H40N4O9S/c1-17(2)10-21(25(35)30-22(26(36)42(38,39)40)12-19-8-9-29-24(19)34)31-27(37)41-20-13-28(14-20)15-32(16-28)23(33)11-18-6-4-3-5-7-18/h3-7,17,19-22,26,36H,8-16H2,1-2H3,(H,29,34)(H,30,35)(H,31,37)(H,38,39,40)/t19-,21-,22-,26-/m0/s1
InChIKeyBUKWXURASAKBCJ-IFXCNKOCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](NC(=O)OC1CC2(C1)CN(C2)C(=O)Cc3ccccc3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@@H](O)[S](O)(=O)=O
CACTVS 3.385CC(C)C[CH](NC(=O)OC1CC2(C1)CN(C2)C(=O)Cc3ccccc3)C(=O)N[CH](C[CH]4CCNC4=O)[CH](O)[S](O)(=O)=O
ACDLabs 12.01O=C(Cc1ccccc1)N1CC2(CC(C2)OC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S(=O)(=O)O)C1
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CN(C3)C(=O)Cc4ccccc4
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CN(C3)C(=O)Cc4ccccc4
FormulaC28 H40 N4 O9 S
Name(1S,2S)-1-hydroxy-2-[(N-{[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
ChEMBL
DrugBank
ZINC
PDB chain7t43 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7t43 Structure-Guided Design of Potent Spirocyclic Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3C-like Protease.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F140 N142 G143 C145 H163 H164 M165 E166 D187 Q189
Binding residue
(residue number reindexed from 1)		F139 N141 G142 C144 H162 H163 M164 E165 D186 Q188
Annotation score1
Enzymatic activity
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.-
Gene Ontology
Molecular Function
GO:0008233 peptidase activity
Biological Process
GO:0019082 viral protein processing

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Molecular Function
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Biological Process
External links
PDB RCSB:7t43, PDBe:7t43, PDBj:7t43
PDBsum7t43
PubMed35638577
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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