9NER

cis-CaaD E114D mutant with a covalent acrylate intermediate of the hydration of acetylenecarboxylic acid

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)	Cis-3-chloroacrylic acid dehalogenase	polymer	165	18684.8	3	UniProt (Q6VPE5) Pfam (PF14832)	coryneform bacterium
2	D, F (A, C)	prop-2-ynoic acid	non-polymer		70.0	2	Chemie (A1BXY)
3	E (B)	ACRYLIC ACID	non-polymer		72.1	1	Chemie (AKR)
4	G, H, I (A, B, C)	water	water		18.0	96	Chemie (HOH)

Sequence modifications

A, B, C: 0 - 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	56054.3
Non-Polymers*	Number of molecules	3
	Total formula weight	212.2
All*	Total formula weight	56266.4

*Water molecules are not included.