3NYD

Crystal Structure of Kemp Eliminase HG-2 Complexed with Transition State Analog 5-Nitro Benzotriazole

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)	Endo-1,4-beta-xylanase	polymer	316	34269.4	2	UniProt (P23360) Pfam (PF00331)	Thermoascus aurantiacus	Xylanase, 1,4-beta-D-xylan xylanohydrolase, TAXI
2	C, I (A, B)	5-nitro-1H-benzotriazole	non-polymer		164.1	2	Chemie (3NY)
3	D, E, F, J (A, B)	ACETATE ION	non-polymer		59.0	4	Chemie (ACT)
4	G, H (A)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
5	K, L (A, B)	water	water		18.0	670	Chemie (HOH)

Sequence modifications

A, B: 1 - 303 (UniProt: P23360)

PDB	External Database	Details
Glu 1	Gln 27	engineered mutation
Met 42	Gln 68	engineered mutation
Trp 44	Thr 70	engineered mutation
Gly 81	Arg 107	engineered mutation
Gly 83	His 109	engineered mutation
Met 84	Thr 110	engineered mutation
Gly 130	Asn 156	engineered mutation
Met 172	Asn 198	engineered mutation
Ser 234	Ala 260	engineered mutation
Leu 236	Thr 262	engineered mutation
Met 237	Glu 263	engineered mutation
Ser 265	Thr 291	engineered mutation
Phe 267	Trp 293	engineered mutation
Gly 304	-	expression tag
Ser 305	-	expression tag
Ile 306	-	expression tag
Glu 307	-	expression tag
Gly 308	-	expression tag
Arg 309	-	expression tag
Gly 310	-	expression tag
His 311	-	expression tag
His 312	-	expression tag
His 313	-	expression tag
His 314	-	expression tag
His 315	-	expression tag
His 316	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	68538.9
Non-Polymers*	Number of molecules	8
	Total formula weight	756.5
All*	Total formula weight	69295.4

*Water molecules are not included.