3HSS

A higher resolution structure of Rv0554 from Mycobacterium tuberculosis complexed with malonic 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 (A, B)	putative Bromoperoxidase	polymer	293	32254.5	2	UniProt (O06420) Pfam (PF00561) UniProt (by SIFTS) (P9WNH1)	Mycobacterium tuberculosis	POSSIBLE PEROXIDASE BPOC (NON-HAEM PEROXIDASE)
2	C (A)	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL	non-polymer		122.1	1	Chemie (TRS)
3	D, F, G, H, K... (A, B)	1,2-ETHANEDIOL	non-polymer		62.1	6	Chemie (EDO)
4	E, L, O (A, B)	MALONIC ACID	non-polymer		104.1	3	Chemie (MLA)
5	I, N (A, B)	SODIUM ION	non-polymer		23.0	2	Chemie (NA)
6	J (A)	ACETATE ION	non-polymer		59.0	1	Chemie (ACT)
7	P, Q (A, B)	water	water		18.0	516	Chemie (HOH)

Sequence modifications

A, B: 2 - 262 (UniProt: O06420)

PDB	External Database	Details
Met -30	-	expression tag
Ser -29	-	expression tag
Tyr -28	-	expression tag
Tyr -27	-	expression tag
His -26	-	expression tag
His -25	-	expression tag
His -24	-	expression tag
His -23	-	expression tag
His -22	-	expression tag
His -21	-	expression tag
Asp -20	-	expression tag
Tyr -19	-	expression tag
Asp -18	-	expression tag
Ile -17	-	expression tag
Pro -16	-	expression tag
Thr -15	-	expression tag
Thr -14	-	expression tag
Glu -13	-	expression tag
Asn -12	-	expression tag
Leu -11	-	expression tag
Tyr -10	-	expression tag
Phe -9	-	expression tag
Gln -8	-	expression tag
Gly -7	-	expression tag
Ala -6	-	expression tag
Met -5	-	expression tag
Asp -4	-	expression tag
Pro -3	-	expression tag
Glu -2	-	expression tag
Phe -1	-	expression tag
Arg 0	-	expression tag
Val 1	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	64509.0
Non-Polymers*	Number of molecules	13
	Total formula weight	911.8
All*	Total formula weight	65420.7

*Water molecules are not included.