3NZ1

Crystal Structure of Kemp Elimination Catalyst 1A53-2 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 (A)	Indole-3-glycerol phosphate synthase	polymer	261	30010.5	1	UniProt (Q06121) Pfam (PF00218)	Sulfolobus solfataricus	IGPS
2	B (A)	5-nitro-1H-benzotriazole	non-polymer		164.1	1	Chemie (3NY)
3	C, D, E, F, G... (A)	SULFATE ION	non-polymer		96.1	6	Chemie (SO4)
4	I, J, K (A)	L(+)-TARTARIC ACID	non-polymer		150.1	3	Chemie (TLA)
5	L (A)	water	water		18.0	181	Chemie (HOH)

Sequence modifications

A: 1 - 248 (UniProt: Q06121)

PDB	External Database	Details
Ala 51	Glu 51	engineered mutation
Ala 81	Ser 81	engineered mutation
Ala 83	Leu 83	engineered mutation
Trp 110	Lys 110	engineered mutation
Ala 131	Leu 131	engineered mutation
Ala 157	Leu 157	engineered mutation
Val 159	Glu 159	engineered mutation
Glu 178	Gly 178	engineered mutation
Ala 180	Asn 180	engineered mutation
Trp 210	Glu 210	engineered mutation
Gln 211	Ser 211	engineered mutation
Gly 231	Leu 231	engineered mutation
Gly 249	-	expression tag
Ser 250	-	expression tag
Ile 251	-	expression tag
Glu 252	-	expression tag
Gly 253	-	expression tag
Arg 254	-	expression tag
Gly 255	-	expression tag
His 256	-	expression tag
His 257	-	expression tag
His 258	-	expression tag
His 259	-	expression tag
His 260	-	expression tag
His 261	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	30010.5
Non-Polymers*	Number of molecules	10
	Total formula weight	1190.8
All*	Total formula weight	31201.3

*Water molecules are not included.