6LIL

Crystal structure of human PDK2 complexed with an allosteric inhibitor compound 8c

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial	polymer	411	46335.7	2	UniProt (Q15119) Pfam (PF10436) Pfam (PF02518) In PDB	Homo sapiens (Human)	Pyruvate dehydrogenase kinase 2,Pyruvate dehydrogenase kinase isoform 2,PDKII
2	A, B	CITRATE ANION	non-polymer		189.1	2	Chemie (FLC)
3	A, B	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	3	Chemie (PEG)
4	A	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
5	A	SULFATE ION	non-polymer		96.1	1	Chemie (SO4)
6	A, B	1-(1-piperidin-4-ylpyrazol-4-yl)anthracene-9,10-dione	non-polymer		357.4	2	Chemie (EGX)
7		water	water		18.0	246	Chemie (HOH)

Sequence modifications

A, B: 6 - 386 (UniProt: Q15119)

PDB	External Database	Details
Met -24	-	expression tag
Ala -23	-	expression tag
Gly -22	-	expression tag
Ser -21	-	expression tag
His -20	-	expression tag
His -19	-	expression tag
His -18	-	expression tag
His -17	-	expression tag
His -16	-	expression tag
His -15	-	expression tag
Gly -14	-	expression tag
Met -13	-	expression tag
Ala -12	-	expression tag
Ser -11	-	expression tag
Met -10	-	expression tag
Thr -9	-	expression tag
Gly -8	-	expression tag
Gly -7	-	expression tag
Gln -6	-	expression tag
Gln -5	-	expression tag
Met -4	-	expression tag
Gly -3	-	expression tag
Arg -2	-	expression tag
Ser -1	-	expression tag
Gly 0	-	expression tag
Asp 1	-	expression tag
Asp 2	-	expression tag
Asp 3	-	expression tag
Asp 4	-	expression tag
Lys 5	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	92671.4
Non-Polymers*	Number of molecules	9
	Total formula weight	1599.5
All*	Total formula weight	94270.9

*Water molecules are not included.