7ED5

A dual mechanism of action of AT-527 against SARS-CoV-2 polymerase

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	RNA-directed RNA polymerase	polymer	956	109911.4	1	UniProt (P0DTD1) Pfam (PF06478) Pfam (PF00680)	Severe acute respiratory syndrome coronavirus 2	Pol,RdRp,Non-structural protein 12,nsp12
2	B, D (B, D)	Non-structural protein 8	polymer	220	24712.0	2	UniProt (P0DTD1) Pfam (PF08717)	Severe acute respiratory syndrome coronavirus 2	nsp8
3	C (C)	Non-structural protein 7	polymer	110	12337.1	1	UniProt (P0DTD1) Pfam (PF08716)	Severe acute respiratory syndrome coronavirus 2	nsp7
4	E (I)	RNA (5'-R(P*GP*CP*UP*AP*UP*GP*UP*GP*AP*GP*AP*UP*UP*AP*AP*GP*UP*UP*AP*U*(AT9))-3')	polymer	20	6410.8	1		synthetic construct
5	F (J)	RNA (5'-R(P*CP*CP*CP*CP*AP*UP*AP*AP*CP*UP*UP*AP*AP*UP*CP*UP*CP*AP*CP*AP*UP*AP*GP*C)-3')	polymer	30	9348.6	1		synthetic construct
6	G, H (A)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
7	I, L, M (A)	MAGNESIUM ION	non-polymer		24.3	3	Chemie (MG)
8	J, K, N (A, I)	[[(2R,3R,4R,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-4-fluoranyl-4-methyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate	non-polymer		539.2	3	Chemie (AT9)

Sequence modifications

A: 1 - 932 (UniProt: P0DTD1)

PDB	External Database	Details
Met -23	-	initiating methionine
His -22	-	expression tag
His -21	-	expression tag
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
His -17	-	expression tag
His -16	-	expression tag
His -15	-	expression tag
Trp -14	-	expression tag
Ser -13	-	expression tag
His -12	-	expression tag
Pro -11	-	expression tag
Gln -10	-	expression tag
Phe -9	-	expression tag
Glu -8	-	expression tag
Lys -7	-	expression tag
Glu -6	-	expression tag
Asn -5	-	expression tag
Leu -4	-	expression tag
Tyr -3	-	expression tag
Phe -2	-	expression tag
Gln -1	-	expression tag
Gly 0	-	expression tag

B, D: 1 - 198 (UniProt: P0DTD1)

PDB	External Database	Details
Met -21	-	initiating methionine
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
His -17	-	expression tag
His -16	-	expression tag
His -15	-	expression tag
Asp -14	-	expression tag
Tyr -13	-	expression tag
Lys -12	-	expression tag
Asp -11	-	expression tag
Asp -10	-	expression tag
Asp -9	-	expression tag
Asp -8	-	expression tag
Lys -7	-	expression tag
Glu -6	-	expression tag
Asn -5	-	expression tag
Leu -4	-	expression tag
Tyr -3	-	expression tag
Phe -2	-	expression tag
Gln -1	-	expression tag
Gly 0	-	expression tag

C: 1 - 83 (UniProt: P0DTD1)

PDB	External Database	Details
Met 0	-	initiating methionine
Gly 84	-	expression tag
Gly 85	-	expression tag
Gly 86	-	expression tag
Gly 87	-	expression tag
Ser 88	-	expression tag
Gly 89	-	expression tag
Leu 90	-	expression tag
Asn 91	-	expression tag
Asp 92	-	expression tag
Ile 93	-	expression tag
Phe 94	-	expression tag
Glu 95	-	expression tag
Ala 96	-	expression tag
Gln 97	-	expression tag
Lys 98	-	expression tag
Ile 99	-	expression tag
Glu 100	-	expression tag
Trp 101	-	expression tag
His 102	-	expression tag
Glu 103	-	expression tag
His 104	-	expression tag
His 105	-	expression tag
His 106	-	expression tag
His 107	-	expression tag
His 108	-	expression tag
His 109	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	187432.0
Non-Polymers*	Number of molecules	8
	Total formula weight	1821.3
All*	Total formula weight	189253.3

*Water molecules are not included.