5RGU

PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444622180 (Mpro-x2562)

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	13
Details	binding site for residue UGD A 1001

Chain	Residue
A	MET49
A	ARG188
A	GLN189
A	THR190
A	GLN192
A	PHE140
A	LEU141
A	CYS145
A	HIS163
A	HIS164
A	MET165
A	GLU166
A	PRO168

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site_id	AC2
Number of Residues	6
Details	binding site for residue DMS A 1002

Chain	Residue
A	GLN74
A	ARG76
A	PHE223
A	ASP263
A	HOH1117
A	HOH1130

---

site_id	AC3
Number of Residues	5
Details	binding site for residue DMS A 1003

Chain	Residue
A	MET6
A	PHE8
A	SER123
A	GLN127
A	ARG298

---

site_id	AC4
Number of Residues	2
Details	binding site for residue DMS A 1004

Chain	Residue
A	GLY15
A	MET17

---

site_id	AC5
Number of Residues	6
Details	binding site for residue DMS A 1005

Chain	Residue
A	ASP56
A	ILE59
A	ARG60
A	PRO132
A	THR196
A	GLU240

---

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

---

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

---

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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site_id	SWS_FT_FI4
Number of Residues	3
Details	CROSSLNK: Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin) => ECO:0000269|PubMed:39223933

Chain	Residue	Details
A	LYS5
A	LYS90

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