6TTG

Crystal structure of the ATP binding domain of S. aureus GyrB complexed with LMD62

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)	DNA gyrase subunit B	polymer	212	23931.6	2	UniProt (P0A0K8) Pfam (PF02518)	Staphylococcus aureus
2	C, J (A, B)	2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-(2-morpholin-4-ylethoxy)-1,3-benzothiazole-6-carboxylic acid	non-polymer		499.4	2	Chemie (NWK)
3	D (A)	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
4	E, F, G, K, L (A, B)	(4S)-2-METHYL-2,4-PENTANEDIOL	non-polymer		118.2	5	Chemie (MPD)
5	H (A)	CALCIUM ION	non-polymer		40.1	1	Chemie (CA)
6	I, N (A, B)	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
7	M (B)	IMIDAZOLE	non-polymer		69.1	1	Chemie (IMD)
8	O, P (A, B)	water	water		18.0	213	Chemie (HOH)

Sequence modifications

A, B: 2 - 234 (UniProt: P0A0K8)

PDB	External Database	Details
Gly 0	-	expression tag
Ser 1	-	expression tag
-	Val 105	deletion
-	Leu 106	deletion
-	His 107	deletion
-	Ala 108	deletion
-	Gly 109	deletion
-	Gly 110	deletion
-	Lys 111	deletion
-	Phe 112	deletion
-	Gly 113	deletion
-	Gly 114	deletion
-	Gly 115	deletion
-	Gly 116	deletion
-	Tyr 117	deletion
-	Lys 118	deletion
-	Val 119	deletion
-	Ser 120	deletion
-	Gly 121	deletion
-	Gly 122	deletion
-	Leu 123	deletion
-	His 124	deletion
-	Gly 125	deletion
-	Val 126	deletion
-	Gly 127	deletion

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	47863.2
Non-Polymers*	Number of molecules	12
	Total formula weight	1861.8
All*	Total formula weight	49725.0

*Water molecules are not included.