8TRY

Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor X20348

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)	Polyketide synthase Pks13	polymer	286	31777.7	2	UniProt (I6X8D2) Pfam (PF00975)	Mycobacterium tuberculosis	Termination polyketide synthase
2	C, D, E, F (A, B)	N-{(2S,3S)-4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-3-hydroxy-1-phenylbutan-2-yl}-4-(2-methylbutan-2-yl)benzene-1-sulfonamide	non-polymer		486.6	4	Chemie (QU0)
3	G, H (B)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
4	I, J (A, B)	water	water		18.0	82	Chemie (HOH)

Sequence modifications

A, B: 1451 - 1733 (UniProt: I6X8D2)

PDB	External Database	Details
Ser 1448	-	expression tag
Asn 1449	-	expression tag
Ala 1450	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	63555.5
Non-Polymers*	Number of molecules	6
	Total formula weight	2138.6
All*	Total formula weight	65694.1

*Water molecules are not included.