5NPK

1.98A STRUCTURE OF THIOPHENE1 WITH S.AUREUS DNA GYRASE AND DNA

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, E, F (B, D, b, d)	DNA gyrase subunit B,DNA gyrase subunit B,DNA gyrase subunit A	polymer	692	78109.0	4	UniProt (P66937) UniProt (Q99XG5) Pfam (PF01751) Pfam (PF00986) Pfam (PF00521)	Staphylococcus aureus
2	C, D, G, H (E, F, e, f)	DNA (5'-D(*AP*GP*CP*CP*GP*TP*AP*GP*GP*TP*AP*CP*CP*TP*AP*CP*GP*GP*CP*T)-3')	polymer	20	6135.0	4		synthetic construct
3	EA, I, IA, O, V (d, B, D, b)	MANGANESE (II) ION	non-polymer		54.9	5	Chemie (MN)
4	DA, FA, J, N, Q... (b, d, B, D)	~{N}-[(1~{R})-2-azanyl-1-phenyl-ethyl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide	non-polymer		362.4	6	Chemie (94H)
5	GA, HA, K, KA, L... (d, B, e, D, b)	GLYCEROL	non-polymer		92.1	13	Chemie (GOL)
6	U (D)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
7	AA (b)	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
8	BA (b)	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
9	CA, JA (b, e)	~{N}-[(1~{S})-2-azanyl-1-phenyl-ethyl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide	non-polymer		362.4	2	Chemie (9JN)
10	LA, MA, NA, OA, PA... (B, D, E, F, b...)	water	water		18.0	2664	Chemie (HOH)

Sequence modifications

B, D, b, d: 410 - 543 (UniProt: P66937)

PDB	External Database	Details
Met 409	-	initiating methionine

B, D, b, d: 580 - 999 (UniProt: P66937)

PDB	External Database	Details
Thr 544	-	linker
Gly 545	-	linker
Asp 1000	-	linker
Phe 1001	-	linker

B, D, b, d: 1002 - 1491 (UniProt: Q99XG5)

PDB	External Database	Details
Phe 1123	Tyr 123	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	8
	Total formula weight	336975.9
Non-Polymers*	Number of molecules	29
	Total formula weight	4526.0
All*	Total formula weight	341501.9

*Water molecules are not included.