21CL

Co-crystal structure of 4-hydroxybenzaldehyde dehydrogenase PHBDD variant complexed with (S)-butane-1,3-diol

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	56341.3	4	UniProt (Q59702)	Pseudomonas putida	PHBDD
2	E, F, G, H (A, B, C, D)	1,3-BUTANEDIOL	non-polymer		90.1	4	Chemie (BU2) PubChem (446973)
3	I, J, K, L (A, B, C, D)	water	water		18.0	1968	Chemie (HOH)

Sequence modifications

A, B, C, D: 2 - 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
Met 0	-	expression tag
Ala 1	-	expression tag
Gly 163	Leu 163	conflict
Met 166	Arg 166	conflict
Ala 234	Thr 234	conflict
Leu 259	Glu 259	conflict

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	225365.3
Non-Polymers*	Number of molecules	4
	Total formula weight	360.5
All*	Total formula weight	225725.8

*Water molecules are not included.