21CJ

Co-crystal structure of aldehyde dehydrogenase PHBDD variant R166M-E259L complexed with substrate

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, C, D (A, B, C, D)	4-hydroxybenzaldehyde dehydrogenase (NADP(+))	polymer	519	56443.5	4	UniProt (Q59702)	Pseudomonas putida	PHBDD
2	E, F, G, H (A, B, C, D)	1~{H}-pyrrolo[2,3-b]pyridine-4-carbaldehyde	non-polymer		146.1	4	Chemie (A1EDC)
3	I, J, K, L (A, B, C, D)	water	water		18.0	1728	Chemie (HOH)

Sequence modifications

A, B, C, D: 1 - 491 (UniProt: Q59702)

PDB	External Database	Details
Met -27	-	initiating methionine
Gly -26	-	expression tag
Ser -25	-	expression tag
His -24	-	expression tag
His -23	-	expression tag
His -22	-	expression tag
His -21	-	expression tag
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
His -17	-	expression tag
Gly -16	-	expression tag
Ser -15	-	expression tag
Asp -14	-	expression tag
Tyr -13	-	expression tag
Asp -12	-	expression tag
Ile -11	-	expression tag
Pro -10	-	expression tag
Thr -9	-	expression tag
Thr -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
Met 166	Arg 166	variant
Leu 259	Glu 259	variant

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	225773.8
Non-Polymers*	Number of molecules	4
	Total formula weight	584.6
All*	Total formula weight	226358.4

*Water molecules are not included.