6QGA

Crystal structure of Ideonella sakaiensis MHETase bound to the non-hydrolyzable ligand MHETA

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, E... (A, B, C, D, E...)	Mono(2-hydroxyethyl) terephthalate hydrolase	polymer	596	62844.1	6	UniProt (A0A0K8P8E7) Pfam (PF07519)	Ideonella sakaiensis	MHETase
2	AA, BA, CA, G, GA... (E, A, F, B, C...)	4-(2-hydroxyethylcarbamoyl)benzoic acid	non-polymer		209.2	10	Chemie (J1K)
3	DA, H, I, IA, J... (E, A, F, B)	SULFATE ION	non-polymer		96.1	10	Chemie (SO4)
4	K, Q (A, B)	(4S)-2-METHYL-2,4-PENTANEDIOL	non-polymer		118.2	2	Chemie (MPD)
5	EA, L, LA, R, V... (E, A, F, B, C...)	CALCIUM ION	non-polymer		40.1	6	Chemie (CA)
6	FA, S, W, X (E, B, C)	CHLORIDE ION	non-polymer		35.5	4	Chemie (CL)
7	MA, NA, OA, PA, QA... (A, B, C, D, E...)	water	water		18.0	2640	Chemie (HOH)

Sequence modifications

A, B, C, D, E, F: 20 - 603 (UniProt: A0A0K8P8E7)

PDB	External Database	Details
Met 8	-	initiating methionine
Asn 9	-	expression tag
His 10	-	expression tag
Lys 11	-	expression tag
Val 12	-	expression tag
His 13	-	expression tag
His 14	-	expression tag
His 15	-	expression tag
His 16	-	expression tag
His 17	-	expression tag
His 18	-	expression tag
Met 19	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	377064.8
Non-Polymers*	Number of molecules	32
	Total formula weight	3671.2
All*	Total formula weight	380736.0

*Water molecules are not included.