9HHY

Crystal Structure of the Coxiella burnetii 2-methylisocitrate lyase Bound to Inhibitor Isocitric Acid

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, E... (A, B, C, D, E...)	2-methylisocitrate lyase	polymer	312	34358.2	12	UniProt (Q83DG5) Pfam (PF13714)	Coxiella burnetii	2-MIC,MICL,(2R,3S)-2-methylisocitrate lyase
2	DA, EB, M, MA, MB... (D, H, A, E, I...)	ISOCITRIC ACID	non-polymer		192.1	12	Chemie (ICT)
3	AB, AC, BB, BC, CA... (G, L, D, H, A...)	1,2-ETHANEDIOL	non-polymer		62.1	32	Chemie (EDO)
4	AA, CB, CC, KA, KB... (C, G, L, D, H...)	MAGNESIUM ION	non-polymer		24.3	12	Chemie (MG)
5	BA, DB, DC, EC, LA... (C, G, L, D, H...)	CHLORIDE ION	non-polymer		35.5	13	Chemie (CL)
6	NA (E)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	1	Chemie (PEG)
7	SB (J)	TRIETHYLENE GLYCOL	non-polymer		150.2	1	Chemie (PGE)
8	FC, GC, HC, IC, JC... (A, B, C, D, E...)	water	water		18.0	881	Chemie (HOH)

Sequence modifications

A, B, C, D, E, F, G, H, I, J, K, L: 1 - 290 (UniProt: Q83DG5)

PDB	External Database	Details
Met -21	-	initiating methionine
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
His -17	-	expression tag
His -16	-	expression tag
His -15	-	expression tag
Ser -14	-	expression tag
Ser -13	-	expression tag
Gly -12	-	expression tag
Val -11	-	expression tag
Asp -10	-	expression tag
Leu -9	-	expression tag
Gly -8	-	expression tag
Thr -7	-	expression tag
Glu -6	-	expression tag
Asn -5	-	expression tag
Leu -4	-	expression tag
Tyr -3	-	expression tag
Phe -2	-	expression tag
Gln -1	-	expression tag
Ser 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	12
	Total formula weight	412298.0
Non-Polymers*	Number of molecules	71
	Total formula weight	5300.5
All*	Total formula weight	417598.5

*Water molecules are not included.