5AQR

Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C, E (A, C, E)	HEAT SHOCK COGNATE 71 KDA PROTEIN	polymer	386	42407.0	3	UniProt (P11142) Pfam (PF00012)	HOMO SAPIENS (HUMAN)	HEAT SHOCK 70 KDA PROTEIN 8, LIPOPOLYSACCHARIDE-ASSOCIATED PROTEIN 1, LAP-1, LPS-ASSOCIATED PROTEIN 1
2	B, D, F (B, D, F)	BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1	polymer	118	13511.6	3	UniProt (Q99933) Pfam (PF02179)	HOMO SAPIENS (HUMAN)	BAG-1, BCL-2-ASSOCIATED ATHANOGENE 1
3	G, GA, X (A, E, C)	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL	non-polymer		122.1	3	Chemie (TRS) PubChem (3777159)
4	H, HA, Y (A, E, C)	6-methoxyquinazolin-4-amine	non-polymer		175.2	3	Chemie (N8Y) PubChem (17949136)
5	AA, BA, CA, FA, I... (C, D, A, E, B)	GLYCEROL	non-polymer		92.1	18	Chemie (GOL) PubChem (753)
6	DA, KA, LA, P, Q... (C, E, A)	DIMETHYL SULFOXIDE	non-polymer		78.1	7	Chemie (DMS) PubChem (679)
7	EA (C)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL) PubChem (312)
8	MA, NA, OA, PA, QA... (A, B, C, D, E...)	water	water		18.0	650	Chemie (HOH)

Sequence modifications

A, C, E: 1 - 381 (UniProt: P11142)

PDB	External Database	Details
Gly -4	-	expression tag
Pro -3	-	expression tag
Leu -2	-	expression tag
Gly -1	-	expression tag
Ser 0	-	expression tag

B, D, F: 151 - 263 (UniProt: Q99933)

PDB	External Database	Details
Gly 146	-	expression tag
Pro 147	-	expression tag
Leu 148	-	expression tag
Gly 149	-	expression tag
Ser 150	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	167755.7
Non-Polymers*	Number of molecules	32
	Total formula weight	3132.1
All*	Total formula weight	170887.7

*Water molecules are not included.