5RGR

PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z328695024 (Mpro-x1101)

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0008233	molecular_function	peptidase activity
A	0019082	biological_process	viral protein processing

Functional Information from PDB Data

site_id	AC1
Number of Residues	8
Details	binding site for residue DMS A 401

Chain	Residue
A	GLN74
A	LEU75
A	ARG76
A	PHE223
A	THR224
A	ASP263
A	HOH554
A	HOH605

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site_id	AC2
Number of Residues	4
Details	binding site for residue DMS A 402

Chain	Residue
A	MET17
A	LYS97
A	HOH668
A	GLY15

---

site_id	AC3
Number of Residues	5
Details	binding site for residue K1G A 403

Chain	Residue
A	PHE103
A	ARG105
A	GLU178
A	K1G404
A	HOH504

---

site_id	AC4
Number of Residues	5
Details	binding site for residue K1G A 404

Chain	Residue
A	PRO241
A	K1G403
A	HOH503
A	HOH504
A	HOH714

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Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	1
Details	ACT_SITE: For 3CL-PRO activity => ECO:0000255|PROSITE-ProRule:PRU00772, ECO:0000305|PubMed:32198291

Chain	Residue	Details
A	HIS41

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site_id	SWS_FT_FI2
Number of Residues	1
Details	ACT_SITE: Nucleophile; for 3CL-PRO activity => ECO:0000255|PROSITE-ProRule:PRU00772, ECO:0000269|PubMed:32198291

Chain	Residue	Details
A	CYS145

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site_id	SWS_FT_FI3
Number of Residues	1
Details	SITE: Cleavage; by 3CL-PRO => ECO:0000250|UniProtKB:P0C6V3

Chain	Residue	Details
A	GLN306

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