9R40

HaloTag bound to compound MRC71

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 (A)	Haloalkane dehalogenase	polymer	306	34806.8	1	UniProt (P0A3G3)	Rhodococcus sp. (in: high G+C Gram-positive bacteria)
2	B (A)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
3	C (A)	(2~{S},4~{S})-1-[(3~{S})-3-azanyl-3-(2-methoxyphenyl)propanoyl]-~{N}-[(2~{R})-1-[2-[2-[2-[2-(6-chloranylhexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]-4-cyclohexyl-pyrrolidine-2-carboxamide	non-polymer		816.5	1	Chemie (A1JC1)
4	D (A)	water	water		18.0	43	Chemie (HOH)

Sequence modifications

A: 25 - 317 (UniProt: P0A3G3)

PDB	External Database	Details
Met 16	-	initiating methionine
Ala 17	-	expression tag
His 18	-	expression tag
His 19	-	expression tag
His 20	-	expression tag
His 21	-	expression tag
His 22	-	expression tag
His 23	-	expression tag
Met 24	-	expression tag
Ala 26	Ser 2	conflict
Val 71	Leu 47	conflict
Thr 82	Ser 58	conflict
Gly 102	Asp 78	conflict
Phe 111	Tyr 87	conflict
Met 112	Leu 88	conflict
Phe 152	Cys 128	conflict
Thr 179	Ala 155	conflict
Lys 184	Glu 160	conflict
Val 191	Ala 167	conflict
Thr 196	Ala 172	conflict
Met 199	Lys 175	conflict
Gly 200	Cys 176	conflict
Asn 219	Lys 195	conflict
Glu 248	Ala 224	conflict
Asp 251	Asn 227	conflict
Lys 281	Glu 257	conflict
Ala 288	Thr 264	conflict
Asn 296	His 272	conflict
Leu 297	Tyr 273	conflict
Ser 315	Pro 291	conflict
Thr 316	Ala 292	conflict
Glu 318	-	expression tag
Ile 319	-	expression tag
Ser 320	-	expression tag
Gly 321	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	34806.8
Non-Polymers*	Number of molecules	2
	Total formula weight	851.9
All*	Total formula weight	35658.7

*Water molecules are not included.