5AQW

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	HEAT SHOCK 70 KDA PROTEIN 1A	polymer	394	43195.9	1	UniProt (P0DMV8) Pfam (PF00012) In PDB	HOMO SAPIENS (HUMAN)
2	A	(1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol	non-polymer		275.3	1	Chemie (5P7)
3	A	PHOSPHATE ION	non-polymer		95.0	1	Chemie (PO4)
4	A	(2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL	non-polymer		154.3	1	Chemie (DTV)
5	A	1,2-ETHANEDIOL	non-polymer		62.1	12	Chemie (EDO)
6	A	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
7		water	water		18.0	423	Chemie (HOH)

Sequence modifications

A: 1 - 380 (UniProt: P0DMV8)

PDB	External Database	Details
Gly -4	-	expression tag
Pro -3	-	expression tag
Leu -2	-	expression tag
Gly -1	-	expression tag
Ser 0	-	expression tag
Ile 381	-	expression tag
Lys 382	-	expression tag
Ser 383	-	expression tag
Thr 384	-	expression tag
Arg 385	-	expression tag
Ala 386	-	expression tag
Ala 387	-	expression tag
Ala 388	-	expression tag
Ser 389	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	43195.9
Non-Polymers*	Number of molecules	16
	Total formula weight	1293.6
All*	Total formula weight	44489.5

*Water molecules are not included.