3G4L

Crystal structure of human phosphodiesterase 4d with roflumilast

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D (A, B, C, D)	cAMP-specific 3',5'-cyclic phosphodiesterase 4D	polymer	381	43790.2	4	UniProt (Q08499) Pfam (PF00233)	Homo sapiens (human)	DPDE3, PDE43
2	E, L, R, W (A, B, C, D)	ZINC ION	non-polymer		65.4	4	Chemie (ZN)
3	F, M, S, X (A, B, C, D)	MAGNESIUM ION	non-polymer		24.3	4	Chemie (MG)
4	G, N, T, Y (A, B, C, D)	SULFATE ION	non-polymer		96.1	4	Chemie (SO4)
5	H, O, U, Z (A, B, C, D)	3-(CYCLOPROPYLMETHOXY)-N-(3,5-DICHLOROPYRIDIN-4-YL)-4-(DIFLUOROMETHOXY)BENZAMIDE	non-polymer		403.2	4	Chemie (ROF)
6	AA, BA, I, J, K... (D, A, B, C)	1,2-ETHANEDIOL	non-polymer		62.1	8	Chemie (EDO)
7	CA, DA, EA, FA (A, B, C, D)	water	water		18.0	189	Chemie (HOH)

Sequence modifications

A, B, C, D: 244 - 617 (UniProt: Q08499)

PDB	External Database	Details
Met 243	-	expression tag
Ala 579	Ser 715	engineered mutation
Ala 581	Ser 717	engineered mutation
His 618	-	expression tag
His 619	-	expression tag
His 620	-	expression tag
His 621	-	expression tag
His 622	-	expression tag
His 623	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	175160.7
Non-Polymers*	Number of molecules	24
	Total formula weight	2852.5
All*	Total formula weight	178013.2

*Water molecules are not included.