6DWK

SAMHD1 Bound to Fludarabine-TP in the Catalytic Pocket

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D (A, B, C, D)	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	polymer	550	63426.4	4	UniProt (Q9Y3Z3) Pfam (PF01966)	Homo sapiens (Human)	dNTPase,Dendritic cell-derived IFNG-induced protein,DCIP,Monocyte protein 5,MOP-5,SAM domain and HD domain-containing protein 1
2	E, KA, T, XA (A, C, B, D)	2-fluoro-9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-9H-purin-6-a mine	non-polymer		525.2	4	Chemie (HFD)
3	F, J, LA, U (A, C, B)	GUANOSINE-5'-TRIPHOSPHATE	non-polymer		523.2	4	Chemie (GTP)
4	G, IA, V, WA (A, C, B, D)	2'-DEOXYADENOSINE 5'-TRIPHOSPHATE	non-polymer		491.2	4	Chemie (DTP)
5	CA, EB, FB, H, I... (B, D, A, C)	MAGNESIUM ION	non-polymer		24.3	9	Chemie (MG)
6	AA, AB, BA, BB, CB... (B, D, C, A)	SODIUM ION	non-polymer		23.0	23	Chemie (NA)
7	DA, EA, GB, HB, IB... (B, D, C, A)	GLYCINE	non-polymer		75.1	12	Chemie (GLY)
8	FA, GA (B)	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL	non-polymer		122.1	2	Chemie (TRS)
9	KB (D)	PHOSPHATE ION	non-polymer		95.0	1	Chemie (PO4)
10	LB, MB, NB, OB (A, B, C, D)	water	water		18.0	274	Chemie (HOH)

Sequence modifications

A, B, C, D: 113 - 626 (UniProt: Q9Y3Z3)

PDB	External Database	Details
Met 77	-	initiating methionine
Gly 78	-	expression tag
Ser 79	-	expression tag
Ser 80	-	expression tag
His 81	-	expression tag
His 82	-	expression tag
His 83	-	expression tag
His 84	-	expression tag
His 85	-	expression tag
His 86	-	expression tag
Ser 87	-	expression tag
Ser 88	-	expression tag
Gly 89	-	expression tag
Leu 90	-	expression tag
Val 91	-	expression tag
Pro 92	-	expression tag
Arg 93	-	expression tag
Gly 94	-	expression tag
Ser 95	-	expression tag
His 96	-	expression tag
Met 97	-	expression tag
Ala 98	-	expression tag
Ser 99	-	expression tag
Met 100	-	expression tag
Thr 101	-	expression tag
Gly 102	-	expression tag
Gly 103	-	expression tag
Gln 104	-	expression tag
Gln 105	-	expression tag
Met 106	-	expression tag
Gly 107	-	expression tag
Arg 108	-	expression tag
Asp 109	-	expression tag
Pro 110	-	expression tag
Asn 111	-	expression tag
Ser 112	-	expression tag
Arg 206	His 206	engineered mutation
Asn 207	Asp 207	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	253705.5
Non-Polymers*	Number of molecules	59
	Total formula weight	8145.7
All*	Total formula weight	261851.2

*Water molecules are not included.