6I1S

Crystal structure of the ACVR1 (ALK2) kinase in complex with FKBP12 and the inhibitor E6201

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Activin receptor type-1	polymer	330	37398.7	1	UniProt (Q04771) Pfam (PF08515) Pfam (PF07714)	Homo sapiens (Human)	Activin receptor type I,ACTR-I,Activin receptor-like kinase 2,ALK-2,Serine/threonine-protein kinase receptor R1,SKR1,TGF-B superfamily receptor type I,TSR-I
2	B (B)	Peptidyl-prolyl cis-trans isomerase FKBP1A	polymer	109	12054.8	1	UniProt (P62942) Pfam (PF00254)	Homo sapiens (Human)	PPIase FKBP1A,12 kDa FK506-binding protein,FKBP-12,Calstabin-1,FK506-binding protein 1A,FKBP-1A,Immunophilin FKBP12,Rotamase
3	C (A)	(4~{S},5~{R},6~{Z},9~{S},10~{S},12~{E})-16-(ethylamino)-4,5-dimethyl-9,10,18-tris(oxidanyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione	non-polymer		389.4	1	Chemie (E26) PubChem (25227537) PubChem (59466982) PubChem (68321055) PubChem (71024485) PubChem (71456118) PubChem (74408258) PubChem (89903078) PubChem (71024544) PubChem (89200874) PubChem (10172827) PubChem (131674038) PubChem (145762662) PubChem (146036885) PubChem (153274735) PubChem (166815257) PubChem (173978796)
4	D, E, G, H, I... (A)	1,2-ETHANEDIOL	non-polymer		62.1	7	Chemie (EDO)
5	F, L (A)	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
6	M, N (A, B)	water	water		18.0	237	Chemie (HOH)

Sequence modifications

A: 172 - 499 (UniProt: Q04771)

PDB	External Database	Details
Ser 170	-	expression tag
Met 171	-	expression tag

B: 1 - 108 (UniProt: P62942)

PDB	External Database	Details
Ser 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	49453.5
Non-Polymers*	Number of molecules	10
	Total formula weight	1016.0
All*	Total formula weight	50469.6

*Water molecules are not included.