3SHY

Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	cGMP-specific 3',5'-cyclic phosphodiesterase	polymer	347	40091.1	1	UniProt (O76074) Pfam (PF00233) In PDB	Homo sapiens (human)	PDE5A1, cGMP-binding cGMP-specific phosphodiesterase, CGB-PDE
2	A	6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one	non-polymer		438.5	1	Chemie (5FO)
3	A	ZINC ION	non-polymer		65.4	1	Chemie (ZN)
4	A	MAGNESIUM ION	non-polymer		24.3	3	Chemie (MG)
5		water	water		18.0	12	Chemie (HOH)

Sequence modifications

A: 535 - 860 (UniProt: O76074)

PDB	External Database	Details
Met 514	-	expression tag
Gly 515	-	expression tag
Ser 516	-	expression tag
Ser 517	-	expression tag
His 518	-	expression tag
His 519	-	expression tag
His 520	-	expression tag
His 521	-	expression tag
His 522	-	expression tag
His 523	-	expression tag
Ser 524	-	expression tag
Ser 525	-	expression tag
Gly 526	-	expression tag
Leu 527	-	expression tag
Val 528	-	expression tag
Pro 529	-	expression tag
Arg 530	-	expression tag
Gly 531	-	expression tag
Ser 532	-	expression tag
His 533	-	expression tag
Met 534	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	40091.1
Non-Polymers*	Number of molecules	5
	Total formula weight	576.8
All*	Total formula weight	40667.9

*Water molecules are not included.