9NF3

cis-CaaD E114D mutant with a covalent ethylene intermediate of the hydration and decarboxylation of cis-3-chloroacrylic acid

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C (B, A)	Cis-3-chloroacrylic acid dehalogenase	polymer	164	18553.6	2	UniProt (Q6VPE5) Pfam (PF14832)	coryneform bacterium
2	B (C)	Cis-3-chloroacrylic acid dehalogenase	polymer	164	18579.6	1	UniProt (Q6VPE5) Pfam (PF14832)	coryneform bacterium
3	D, E, F (B, C, A)	SULFATE ION	non-polymer		96.1	3	Chemie (SO4)
4	G, H, I (B, C, A)	water	water		18.0	406	Chemie (HOH)

Sequence modifications

B, A: 1 - 149 (UniProt: Q6VPE5)

PDB	External Database	Details
Asp 114	Glu 115	engineered mutation
Glu 150	-	expression tag
Asn 151	-	expression tag
Leu 152	-	expression tag
Tyr 153	-	expression tag
Phe 154	-	expression tag
Gln 155	-	expression tag
Gly 156	-	expression tag
Leu 157	-	expression tag
Glu 158	-	expression tag
His 159	-	expression tag
His 160	-	expression tag
His 161	-	expression tag
His 162	-	expression tag
His 163	-	expression tag
His 164	-	expression tag

C: 1 - 149 (UniProt: Q6VPE5)

PDB	External Database	Details
Asp 114	Glu 115	engineered mutation
Glu 150	-	expression tag
Asn 151	-	expression tag
Leu 152	-	expression tag
Tyr 153	-	expression tag
Phe 154	-	expression tag
Gln 155	-	expression tag
Gly 156	-	expression tag
Leu 157	-	expression tag
Glu 158	-	expression tag
His 159	-	expression tag
His 160	-	expression tag
His 161	-	expression tag
His 162	-	expression tag
His 163	-	expression tag
His 164	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	55686.7
Non-Polymers*	Number of molecules	3
	Total formula weight	288.2
All*	Total formula weight	55974.9

*Water molecules are not included.