9YG2

Targeting PTPN22 at non-orthosteric binding sites - a fragment approach

This is a non-PDB format compatible entry.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Tyrosine-protein phosphatase non-receptor type 22	polymer	321	37755.1	2	UniProt (Q9Y2R2) Pfam (PF00102)	Homo sapiens (human)	Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP,Lymphoid phosphatase,LyP,PEST-domain phosphatase,PEP
2	C, D, E (A)	CHLORIDE ION	non-polymer		35.5	3	Chemie (CL)
3	F, G, H, I, M (A, B)	1,2-ETHANEDIOL	non-polymer		62.1	5	Chemie (EDO)
4	J, N (A, B)	GLYCEROL	non-polymer		92.1	2	Chemie (GOL)
5	K (A)	5-chloro-3-methyl-1-[(3R)-pyrrolidin-3-yl]-1H-indole	non-polymer		234.7	1	Chemie (A1CWK)
6	L (B)	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
7	O, P (A, B)	water	water		18.0	204	Chemie (HOH)

Sequence modifications

A, B: 1 - 303 (UniProt: Q9Y2R2)

PDB	External Database	Details
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
His -9	-	expression tag
Gly -8	-	expression tag
Glu -7	-	expression tag
Asn -6	-	expression tag
Leu -5	-	expression tag
Tyr -4	-	expression tag
Phe -3	-	expression tag
Gln -2	-	expression tag
Gly -1	-	expression tag
Ser 0	-	expression tag
Gly 304	-	expression tag
Asn 305	-	expression tag
Ser 306	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	75510.1
Non-Polymers*	Number of molecules	12
	Total formula weight	859.9
All*	Total formula weight	76370.1

*Water molecules are not included.