6KSC

Structural basis for domain rotation during adenylation of active site K123 and fragment library screening against NAD+ -dependent DNA ligase from Mycobacterium tuberculosis

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	DNA ligase A	polymer	327	36932.2	1	UniProt (P9WNV1) Pfam (PF01653)	Mycobacterium tuberculosis H37Rv	LigA,Polydeoxyribonucleotide synthase [NAD(+)]
2	B (A)	ADENOSINE MONOPHOSPHATE	non-polymer		347.2	1	Chemie (AMP)
3	C, D (A)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
4	E (A)	water	water		18.0	22	Chemie (HOH)

Sequence modifications

A: 8 - 328 (UniProt: P9WNV1)

PDB	External Database	Details
Arg 123	Lys 123	engineered mutation
His 329	-	expression tag
His 330	-	expression tag
His 331	-	expression tag
His 332	-	expression tag
His 333	-	expression tag
His 334	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	36932.2
Non-Polymers*	Number of molecules	3
	Total formula weight	539.3
All*	Total formula weight	37471.5

*Water molecules are not included.