9HZI

X-ray Crystallographic Structure of 4-OT (F11) in complex with 2-Hydroxycinnamaldehyde

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 (A, B, C)	2-hydroxymuconate tautomerase	polymer	129	13685.6	3	UniProt (Q01468)	Pseudomonas putida	4-oxalocrotonate tautomerase,4-OT
2	D, E, F (A, B, C)	(1~{Z},2~{S})-1-[(~{E})-3-(2-hydroxyphenyl)prop-2-enylidene]-1$l^{4}-azolidine-2-carbaldehyde	non-polymer		230.3	3	Chemie (A1IZH)
3	G, H, I (A, B, C)	water	water		18.0	63	Chemie (HOH)

Sequence modifications

A, B, C: 1 - 62 (UniProt: Q01468)

PDB	External Database	Details
His 11	Arg 12	engineered mutation
Asp 22	Glu 23	engineered mutation
Asp 31	Leu 32	engineered mutation
Thr 34	Pro 35	engineered mutation
Ser 36	Thr 37	engineered mutation
Leu 45	Met 46	engineered mutation
Pro 61	Arg 62	engineered mutation

A, B, C: 68 - 129 (UniProt: Q01468)

PDB	External Database	Details
Gly 63	-	linker
Gly 64	-	linker
Gly 65	-	linker
Ala 66	-	linker
Gly 67	-	linker
Gly 80	Asp 14	engineered mutation
Ala 90	Val 24	engineered mutation
Lys 103	Thr 37	engineered mutation
Ile 107	Val 41	engineered mutation
Phe 108	Ile 42	engineered mutation
Ile 112	Met 46	engineered mutation
Ala 117	Phe 51	engineered mutation
Val 119	Ile 53	engineered mutation
Leu 124	Ala 58	engineered mutation
Leu 128	Arg 62	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	41056.7
Non-Polymers*	Number of molecules	3
	Total formula weight	690.8
All*	Total formula weight	41747.5

*Water molecules are not included.