4IXW

Halohydrin dehalogenase (HheC) bound to ethyl (2S)-oxiran-2-ylacetate

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)	Halohydrin dehalogenase	polymer	254	27841.4	2	UniProt (Q93D82) Pfam (PF13561)	Rhizobium radiobacter (Agrobacterium tumefaciens)
2	C, E (A, B)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
3	D, F (A, B)	ethyl (2S)-oxiran-2-ylacetate	non-polymer		130.1	2	Chemie (IXW)
4	G, H (A, B)	water	water		18.0	25	Chemie (HOH)

Sequence modifications

A, B: 1 - 254 (UniProt: Q93D82)

PDB	External Database	Details
His 37	Gln 37	engineered mutation
Gln 38	Lys 38	engineered mutation
Ile 52	Lys 52	engineered mutation
Val 60	Ala 60	engineered mutation
Leu 70	Tyr 70	engineered mutation
His 72	Gln 72	engineered mutation
Ile 75	Val 75	engineered mutation
Ala 82	Phe 82	engineered mutation
Pro 83	Ala 83	engineered mutation
Val 84	Pro 84	engineered mutation
Trp 86	Phe 86	engineered mutation
Arg 87	Gln 87	engineered mutation
Asp 99	Gly 99	engineered mutation
Met 100	Ala 100	engineered mutation
Lys 107	Arg 107	engineered mutation
Ala 112	Val 112	engineered mutation
Arg 121	Lys 121	engineered mutation
Ala 134	Thr 134	engineered mutation
Ser 135	Pro 135	engineered mutation
Ala 146	Thr 146	engineered mutation
Ser 153	Cys 153	engineered mutation
Ala 154	Thr 154	engineered mutation
His 166	Tyr 166	engineered mutation
Ala 174	Gly 174	engineered mutation
Gly 177	Tyr 177	engineered mutation
Val 178	Leu 178	engineered mutation
Asp 179	His 179	engineered mutation
Gly 181	Glu 181	engineered mutation
Tyr 186	Phe 186	engineered mutation
Ser 189	Thr 189	engineered mutation
Ser 195	Asn 195	engineered mutation
Trp 201	His 201	engineered mutation
Arg 203	Lys 203	engineered mutation
Tyr 205	Val 205	engineered mutation
Thr 222	Ala 222	engineered mutation
Val 245	Met 245	engineered mutation
Val 246	Ile 246	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	55682.8
Non-Polymers*	Number of molecules	4
	Total formula weight	331.2
All*	Total formula weight	56014.0

*Water molecules are not included.