3HR1

Discovery of novel inhibitors of PDE10A

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A	polymer	380	43666.0	1	UniProt (Q9QYJ6) Pfam (PF00233) In PDB	Rattus norvegicus (rat)
2	A	SULFATE ION	non-polymer		96.1	2	Chemie (SO4)
3	A	2-{[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline	non-polymer		392.5	1	Chemie (PF9)
4	A	ZINC ION	non-polymer		65.4	1	Chemie (ZN)
5	A	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
6		water	water		18.0	456	Chemie (HOH)

Sequence modifications

A: 442 - 784 (UniProt: Q9QYJ6)

PDB	External Database	Details
Met 405	-	expression tag
His 406	-	expression tag
His 407	-	expression tag
His 408	-	expression tag
His 409	-	expression tag
His 410	-	expression tag
His 411	-	expression tag
Ser 412	-	expression tag
Ser 413	-	expression tag
Gly 414	-	expression tag
Leu 415	-	expression tag
Val 416	-	expression tag
Pro 417	-	expression tag
Arg 418	-	expression tag
Gly 419	-	expression tag
Ser 420	-	expression tag
Ala 421	-	expression tag
Met 422	-	expression tag
Met 423	-	expression tag
His 424	-	expression tag
His 425	-	expression tag
His 426	-	expression tag
His 427	-	expression tag
His 428	-	expression tag
His 429	-	expression tag
Ser 430	-	expression tag
Ser 431	-	expression tag
Gly 432	-	expression tag
Leu 433	-	expression tag
Val 434	-	expression tag
Pro 435	-	expression tag
Arg 436	-	expression tag
Gly 437	-	expression tag
Ser 438	-	expression tag
Ala 439	-	expression tag
Met 440	-	expression tag
Gly 441	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	43666.0
Non-Polymers*	Number of molecules	5
	Total formula weight	674.3
All*	Total formula weight	44340.3

*Water molecules are not included.