5AQT

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 (A)	HEAT SHOCK COGNATE 71 KDA PROTEIN	polymer	386	42407.0	1	UniProt (P11142) Pfam (PF00012)	HOMO SAPIENS (HUMAN)	HEAT SHOCK 70 KDA PROTEIN 8, LIPOPOLYSACCHARIDE-ASSOCIATED PROTEIN 1, LAP-1, LPS-ASSOCIATED PROTEIN 1, HEAT SHOCK 70 KDA PROT EIN 8, LIPOPOLYSACCHARIDE-ASSOCIATED PROTEIN 1, LAP-1, LPS-ASSOCIA TED PROTEIN 1
2	B (B)	BAG FAMILY MOLECULAR CHAPERONE REGULATOR 1	polymer	118	13511.6	1	UniProt (Q99933) Pfam (PF02179)	HOMO SAPIENS (HUMAN)	BAG-1, BCL-2-ASSOCIATED ATHANOGENE 1
3	C (A)	(1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol	non-polymer		275.3	1	Chemie (5P7) PubChem (122172806)
4	D (A)	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL	non-polymer		122.1	1	Chemie (TRS) PubChem (3777159)
5	E, H (A, B)	DIMETHYL SULFOXIDE	non-polymer		78.1	2	Chemie (DMS) PubChem (679)
6	F, G, I, J, K... (A, B)	GLYCEROL	non-polymer		92.1	6	Chemie (GOL) PubChem (753)
7	M, N (A, B)	water	water		18.0	210	Chemie (HOH)

Sequence modifications

A: 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: 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	2
	Total formula weight	55918.6
Non-Polymers*	Number of molecules	10
	Total formula weight	1106.3
All*	Total formula weight	57024.8

*Water molecules are not included.