9O2P

cis-CaaD E114Q mutant with covalent intermediates of the hydration and decarboxylation of cis-3-chloroacrylic acid

Replaces:  9NG3

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)	Cis-3-chloroacrylic acid dehalogenase	polymer	164	18566.6	2	UniProt (Q6VPE5) Pfam (PF14832)	coryneform bacterium
2	C (C)	Cis-3-chloroacrylic acid dehalogenase	polymer	164	18592.6	1	UniProt (Q6VPE5) Pfam (PF14832)	coryneform bacterium
3	D (A)	ACRYLIC ACID	non-polymer		72.1	1	Chemie (AKR)	coryneform bacterium
4	E (B)	3-HYDROXY-PROPANOIC ACID	non-polymer		90.1	1	Chemie (3OH)
5	F (C)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
6	G, H, I (A, B, C)	water	water		18.0	143	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Gln 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
Gln 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	55725.8
Non-Polymers*	Number of molecules	3
	Total formula weight	258.2
All*	Total formula weight	55984.0

*Water molecules are not included.