7NDM

Crystal structure of the heterocyclic toxin methyltransferase from Mycobacterium tuberculosis with bound substrate 4-hydroxyisoquinolin-1(2H)-one

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Heterocyclic toxin methyltransferase (Rv0560c)	polymer	245	26420.5	1	UniProt (P9WKL5) Pfam (PF13649)	Mycobacterium tuberculosis H37Rv
2	B (A)	S-ADENOSYL-L-HOMOCYSTEINE	non-polymer		384.4	1	Chemie (SAH)
3	C (A)	4-oxidanyl-2~{H}-isoquinolin-1-one	non-polymer		161.2	1	Chemie (U8N)
4	D, E, F (A)	SODIUM ION	non-polymer		23.0	3	Chemie (NA)
5	G (A)	MALONATE ION	non-polymer		102.0	1	Chemie (MLI)
6	H (A)	water	water		18.0	327	Chemie (HOH)

Sequence modifications

A: 4 - 227 (UniProt: P9WKL5)

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

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	26420.5
Non-Polymers*	Number of molecules	6
	Total formula weight	716.6
All*	Total formula weight	27137.1

*Water molecules are not included.