4OEW

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

Replaces:  3TSF

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	cGMP-specific 3',5'-cyclic phosphodiesterase	polymer	347	40091.1	1	UniProt (O76074) Pfam (PF00233)	Homo sapiens (human)	cGMP-binding cGMP-specific phosphodiesterase, CGB-PDE
2	B (A)	ZINC ION	non-polymer		65.4	1	Chemie (ZN)
3	C (A)	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
4	D (A)	6-ethyl-5-iodo-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one	non-polymer		546.4	1	Chemie (5IO)
5	E (A)	water	water		18.0	48	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	3
	Total formula weight	636.1
All*	Total formula weight	40727.2

*Water molecules are not included.