3I2F

Cocaine Esterase with mutations T172R / G173Q, bound to DTT adduct

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Cocaine esterase	polymer	587	63837.3	1	UniProt (Q9L9D7) Pfam (PF02129) Pfam (PF08530) In PDB	Rhodococcus sp. MB1 'Bresler 1999'
2	A	CHLORIDE ION	non-polymer		35.5	8	Chemie (CL)
3	A	(4S,5S)-4,5-BIS(MERCAPTOMETHYL)-1,3-DIOXOLAN-2-OL	non-polymer		182.3	1	Chemie (DBC)
4	A	GLYCEROL	non-polymer		92.1	3	Chemie (GOL)
5	A	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
6		water	water		18.0	256	Chemie (HOH)

Sequence modifications

A: 1 - 574 (UniProt: Q9L9D7)

PDB	External Database	Details
Arg 172	Thr 172	engineered mutation
Gln 173	Gly 173	engineered mutation
Lys 575	-	expression tag
Leu 576	-	expression tag
Ala 577	-	expression tag
Ala 578	-	expression tag
Ala 579	-	expression tag
Leu 580	-	expression tag
Glu 581	-	expression tag
His 582	-	expression tag
His 583	-	expression tag
His 584	-	expression tag
His 585	-	expression tag
His 586	-	expression tag
His 587	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	63837.3
Non-Polymers*	Number of molecules	13
	Total formula weight	838.2
All*	Total formula weight	64675.5

*Water molecules are not included.