3INN

Crystal structure of pantoate-beta-alanine-ligase in complex with ATP at low occupancy at 2.1 A resolution

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D (A, B, C, D)	Pantothenate synthetase	polymer	314	34834.8	4	UniProt (Q8YFC9) Pfam (PF02569)	Brucella melitensis	PS, Pantoate--beta-alanine ligase, Pantoate-activating enzyme
2	E, I, M (A, C, D)	ADENOSINE-5'-TRIPHOSPHATE	non-polymer		507.2	3	Chemie (ATP)
3	F, G, H, J, K... (A, C)	UNKNOWN ATOM OR ION	non-polymer			6	Chemie (UNX)
4	N, O, P, Q (A, B, C, D)	water	water		18.0	576	Chemie (HOH)

Sequence modifications

A, B, C, D: 1 - 293 (UniProt: Q8YFC9)

PDB	External Database	Details
Met -20	-	insertion
Ala -19	-	insertion
His -18	-	insertion
His -17	-	insertion
His -16	-	insertion
His -15	-	insertion
His -14	-	insertion
His -13	-	insertion
Met -12	-	insertion
Gly -11	-	insertion
Thr -10	-	insertion
Leu -9	-	insertion
Glu -8	-	insertion
Ala -7	-	insertion
Gln -6	-	insertion
Thr -5	-	insertion
Gln -4	-	insertion
Gly -3	-	insertion
Pro -2	-	insertion
Gly -1	-	insertion
Ser 0	-	insertion
Ile 116	Met 116	conflict

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	139339.3
Non-Polymers*	Number of molecules	9
	Total formula weight	1521.5
All*	Total formula weight	140860.9

*Water molecules are not included.