5TPG

Optimization of spirocyclic proline tryptophanhydroxylase-1 inhibitors

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Tryptophan 5-hydroxylase 1	polymer	307	35471.3	1	UniProt (P17752) Pfam (PF00351) In PDB	Homo sapiens (Human)	Tryptophan 5-monooxygenase 1
2	A	FE (III) ION	non-polymer		55.8	1	Chemie (FE)
3	A	2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL	non-polymer		122.1	1	Chemie (TRS)
4	A	ACETONITRILE	non-polymer		41.1	2	Chemie (CCN)
5	A	(3S)-8-(2-amino-6-{(1R)-1-[5-chloro-3'-(methylsulfonyl)[1,1'-biphenyl]-2-yl]-2,2,2-trifluoroethoxy}pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid	non-polymer		640.1	1	Chemie (7H5)
6		water	water		18.0	176	Chemie (HOH)

Sequence modifications

A: 104 - 402 (UniProt: P17752)

PDB	External Database	Details
His 403	-	expression tag
His 404	-	expression tag
His 405	-	expression tag
His 406	-	expression tag
His 407	-	expression tag
His 408	-	expression tag
His 409	-	expression tag
His 410	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	35471.3
Non-Polymers*	Number of molecules	5
	Total formula weight	900.2
All*	Total formula weight	36371.5

*Water molecules are not included.