7KA1

1.60 Angstrom resolution crystal structure of the beta-Q114A mutant Tryptophan Synthase in complex with inhibitor N-(4'-trifluoromethoxybenzenesulfonyl)-2-amino-1-ethylphosphate (F9F) at the alpha-site, aminoacrylate at the beta site, and cesium ion at the metal coordination site

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Tryptophan synthase alpha chain	polymer	268	28698.8	1	UniProt (P00929) Pfam (PF00290)	Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
2	B (B)	Tryptophan synthase beta chain	polymer	397	42861.8	1	UniProt (P0A2K1) Pfam (PF00291)	Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
3	C, D, E, F, G... (A, B)	DIMETHYL SULFOXIDE	non-polymer		78.1	16	Chemie (DMS)
4	AA, BA, H, I, Z (B, A)	CHLORIDE ION	non-polymer		35.5	5	Chemie (CL)
5	J (A)	2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE	non-polymer		365.2	1	Chemie (F9F)
6	CA, DA, EA, FA, GA... (B, A)	1,2-ETHANEDIOL	non-polymer		62.1	8	Chemie (EDO)
7	L (B)	2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid	non-polymer		316.2	1	Chemie (0JO)
8	M, N (B)	CESIUM ION	non-polymer		132.9	2	Chemie (CS)
9	JA (B)	SERINE	non-polymer		105.1	1	Chemie (SER)
10	KA, LA (B)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	2	Chemie (PEG)
11	MA, NA (A, B)	water	water		18.0	728	Chemie (HOH)

Sequence modifications

B: 1 - 397 (UniProt: P0A2K1)

PDB	External Database	Details
Ala 114	Gln 114	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	71560.6
Non-Polymers*	Number of molecules	36
	Total formula weight	3188.5
All*	Total formula weight	74749.1

*Water molecules are not included.