9ENO

Crystal structure of ComplemEnT1.4 (CEnT1.4), an engineered photoenzyme for selective [2+2]-cycloadditions

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Diisopropyl-fluorophosphatase	polymer	330	36585.5	2	UniProt (Q7SIG4) Pfam (PF08450)	Loligo vulgaris	DFPase
2	C, D (A)	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
3	E, G (B)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	2	Chemie (PEG)
4	F (B)	TRIETHYLENE GLYCOL	non-polymer		150.2	1	Chemie (PGE)
5	H, I (A, B)	water	water		18.0	449	Chemie (HOH)

Sequence modifications

A, B: 1 - 310 (UniProt: Q7SIG4)

PDB	External Database	Details
Met -19	-	initiating methionine
Gly -18	-	expression tag
Ser -17	-	expression tag
Ser -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
Ser -9	-	expression tag
Ser -8	-	expression tag
Gly -7	-	expression tag
Leu -6	-	expression tag
Val -5	-	expression tag
Pro -4	-	expression tag
Arg -3	-	expression tag
Gly -2	-	expression tag
Ser -1	-	expression tag
His 0	-	expression tag
Thr 21	Glu 21	conflict
Phe 37	Glu 37	conflict
Ala 120	Asn 120	conflict
Tyr 121	Asp 121	conflict
Phe 144	Tyr 144	conflict
Leu 146	Arg 146	conflict
Val 148	Met 148	conflict
Asp 149	Gln 149	conflict
Ala 173	Phe 173	conflict
Ala 175	Asn 175	conflict
Gln 195	Thr 195	conflict
Val 225	Glu 225	conflict
Ala 229	Asp 229	conflict
Pbf 244	Trp 244	conflict
Val 271	Ser 271	conflict
Ala 272	Asn 272	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	73171.0
Non-Polymers*	Number of molecules	5
	Total formula weight	486.5
All*	Total formula weight	73657.5

*Water molecules are not included.