6PCD

Crystal structure of beta-ketoadipyl-CoA thiolase mutant (C90S-H356A) in complex Octanoyl coenzyme A

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 (A, B, C, D)	Beta-ketoadipyl-CoA thiolase	polymer	423	44420.6	4	UniProt (Q88N39) Pfam (PF00108) Pfam (PF02803)	Pseudomonas putida (strain ATCC 47054 / DSM 6125 / NCIMB 11950 / KT2440)
2	E, S (A, D)	COENZYME A	non-polymer		767.5	2	Chemie (COA)
3	F, I, T (A, B, D)	OCTANAL	non-polymer		128.2	3	Chemie (OYA)
4	G, J, N, O, U (A, B, C, D)	GLYCEROL	non-polymer		92.1	5	Chemie (GOL)
5	H, K, L, P, V (A, B, C, D)	CHLORIDE ION	non-polymer		35.5	5	Chemie (CL)
6	M, Q, R (B, C)	POTASSIUM ION	non-polymer		39.1	3	Chemie (K)
7	W, X, Y, Z (A, B, C, D)	water	water		18.0	1739	Chemie (HOH)

Sequence modifications

A, B, C, D: 1 - 400 (UniProt: Q88N39)

PDB	External Database	Details
Met -22	-	initiating methionine
His -21	-	expression tag
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
His -17	-	expression tag
His -16	-	expression tag
Ser -15	-	expression tag
Ser -14	-	expression tag
Gly -13	-	expression tag
Val -12	-	expression tag
Asp -11	-	expression tag
Leu -10	-	expression tag
Gly -9	-	expression tag
Thr -8	-	expression tag
Glu -7	-	expression tag
Asn -6	-	expression tag
Leu -5	-	expression tag
Tyr -4	-	expression tag
His -3	-	expression tag
Gln -2	-	expression tag
Gly -1	-	expression tag
Ser 0	-	expression tag
Ser 90	Cys 90	engineered mutation
Ala 356	His 356	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	177682.3
Non-Polymers*	Number of molecules	18
	Total formula weight	2674.7
All*	Total formula weight	180357.0

*Water molecules are not included.