Het-PDB Navi2 (PDB: 3JSW)

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Ligands
Code	Name	Link
ZN	Zinc ion	PoSSuM
MG	Magnesium ion	PoSSuM
JAR	6-[(3s,4s)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(1-methylethyl)-1,5-dihydro-4h-pyrazolo[3,4-D]pyrimidin-4-one	PoSSuM

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Download interaction data: 3JSW

Code :

3JSW PDBj RCSB PDB PDBe

Header :

HYDROLASE

Title :

Human PDE9 in complex with selective inhibitor

Release Data :

2009-12-01

Compound :

mol_id	molecule	chains
1	High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A	A,B
	ec: 3.1.4.35 fragment: Catalytic domain: UNP residues 242-566

Source :

mol_id	organism_scientific	organism_common	expression_system
1	Homo sapiens (taxid:9606)	Human	Escherichia coli (taxid:562)
	gene: PDE9A expression_system_strain: BL21(DE3) expression_system_vector_type: Plasmid

Authors :

Liu, S.

Keywords :

phosphodiesterase, cGMP, Hydrolase, Manganese, Metal-binding, Phosphoprotein

Exp. method :

X-RAY DIFFRACTION ( 2.30 Å )

Citation :

Identification of a Brain Penetrant PDE9A Inhibitor Utilizing Prospective Design and Chemical Enablement as a Rapid Lead Optimization Strategy.

Verhoest, P.R.,Proulx-Lafrance, C.,Corman, M. et al.
(2009) J.Med.Chem. 52 : 7946 - 7949

Chain :

A, B

UniProt :

O76083 (PDE9A_HUMAN)

Reaction:	EC:	Evidence:
Reaction:	Physiological Direction:	Evidence:
3',5'-cyclic GMP + H2O = GMP + H(+)	3.1.4.35	PubMed:18757755, PubMed:21483814, PubMed:9624146
3',5'-cyclic GMP + H2O = GMP + H(+)	-	PubMed:18757755, PubMed:21483814, PubMed:9624146
Cofactor:	Evidence:	Note:
Zn(2+)	ECO:0000269 \| PubMed:19919087 ECO:0000269 \| PubMed:20121115 ECO:0000269 \| PubMed:21483814 ECO:0000269 \| PubMed:22985069 ECO:0000269 \| PubMed:23025719 ECO:0000305 \| PubMed:18757755	Binds 1 Zn(2+) ion per subunit. Binds 2 divalent metal cations per subunit: site 1 preferentially binds zinc, while site 2 has a preference for magnesium. Tightly binds zinc.
Mg(2+)	ECO:0000269 \| PubMed:19919087 ECO:0000269 \| PubMed:20121115 ECO:0000269 \| PubMed:21483814 ECO:0000269 \| PubMed:22985069 ECO:0000269 \| PubMed:23025719 ECO:0000305 \| PubMed:18757755	Binds 1 Mg(2+) ions per subunit. Binds 2 divalent metal cations per subunit: site 1 preferentially binds zinc, while site 2 has a preference for magnesium. Binds magnesium less tightly than zinc.

PDB ID: 3JSW