6IND

Crystal structure of PDE4D complexed with a novel inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	cAMP-specific 3',5'-cyclic phosphodiesterase 4D	polymer	349	40096.4	2	UniProt (Q08499) Pfam (PF00233) In PDB	Homo sapiens (Human)	PDE4D, DPDE3,PDE43
2	A, B	(1S)-6,7-dimethoxy-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-3,4-dihydroisoquinoline-2(1H)-carbaldehyde	non-polymer		378.5	2	Chemie (AKO)
3	A, B	MAGNESIUM ION	non-polymer		24.3	3	Chemie (MG)
4	A, B	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
5	A, B	1,2-ETHANEDIOL	non-polymer		62.1	5	Chemie (EDO)
6		water	water		18.0	320	Chemie (HOH)

Sequence modifications

A, B: 86 - 413 (UniProt: Q08499)

PDB	External Database	Details
Met 65	-	expression tag
Gly 66	-	expression tag
Ser 67	-	expression tag
Ser 68	-	expression tag
His 69	-	expression tag
His 70	-	expression tag
His 71	-	expression tag
His 72	-	expression tag
His 73	-	expression tag
His 74	-	expression tag
Ser 75	-	expression tag
Ser 76	-	expression tag
Gly 77	-	expression tag
Leu 78	-	expression tag
Val 79	-	expression tag
Pro 80	-	expression tag
Arg 81	-	expression tag
Gly 82	-	expression tag
Ser 83	-	expression tag
His 84	-	expression tag
Met 85	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	80192.7
Non-Polymers*	Number of molecules	12
	Total formula weight	1271.0
All*	Total formula weight	81463.7

*Water molecules are not included.