4KAF

Crystal Structure of Haloalkane dehalogenase HaloTag7 at the resolution 1.5A, Northeast Structural Genomics Consortium (NESG) Target OR151

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)	Haloalkane dehalogenase	polymer	307	35322.9	2	UniProt (P0A3G3) Pfam (PF00561)	Rhodococcus sp.
2	C, H (A, B)	THIOCYANATE ION	non-polymer		58.1	2	Chemie (SCN)
3	D, E, F, G, I... (A, B)	SODIUM ION	non-polymer		23.0	6	Chemie (NA)
4	K, L (B)	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
5	M (B)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	1	Chemie (PEG)
6	N, O (A, B)	water	water		18.0	686	Chemie (HOH)

Sequence modifications

A, B: 9 - 303 (UniProt: P0A3G3)

PDB	External Database	Details
Mse 1	-	expression tag
Gly 2	-	expression tag
His 3	-	expression tag
His 4	-	expression tag
His 5	-	expression tag
His 6	-	expression tag
His 7	-	expression tag
His 8	-	expression tag
His 10	-	expression tag
Mse 11	-	expression tag
Ala 12	-	expression tag
Val 57	Leu 47	engineered mutation
Thr 68	Ser 58	engineered mutation
Gly 88	Asp 78	engineered mutation
Phe 97	Tyr 87	engineered mutation
Mse 98	Leu 88	engineered mutation
Ile 133	Val 123	engineered mutation
Phe 138	Cys 128	engineered mutation
Thr 165	Ala 155	engineered mutation
Lys 170	Glu 160	engineered mutation
Val 177	Ala 167	engineered mutation
Thr 182	Ala 172	engineered mutation
Mse 185	Lys 175	engineered mutation
Gly 186	Cys 176	engineered mutation
Asn 205	Lys 195	engineered mutation
Glu 234	Ala 224	engineered mutation
Asp 237	Asn 227	engineered mutation
Lys 267	Glu 257	engineered mutation
Ala 274	Thr 264	engineered mutation
Asn 282	His 272	engineered mutation
Leu 283	Tyr 273	engineered mutation
Ser 301	Pro 291	engineered mutation
Thr 302	Ala 292	engineered mutation
Glu 304	-	expression tag
Ile 305	-	expression tag
Ser 306	-	expression tag
Gly 307	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	70645.7
Non-Polymers*	Number of molecules	11
	Total formula weight	484.4
All*	Total formula weight	71130.1

*Water molecules are not included.