6DXX

Human N-acylethanolamine-hydrolyzing acid amidase (NAAA) in complex with non-covalent benzothiazole-piperazine inhibitor ARN19702, in presence of Triton X-100

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C, E	N-acylethanolamine-hydrolyzing acid amidase subunit alpha	polymer	107	12318.3	3	UniProt (Q02083) Pfam (PF15508) In PDB	Homo sapiens (Human)	Acid ceramidase-like protein,N-acylsphingosine amidohydrolase-like,ASAH-like protein
2	B, D, F	N-acylethanolamine-hydrolyzing acid amidase subunit beta	polymer	234	26335.8	3	UniProt (Q02083) Pfam (PF02275) In PDB	Homo sapiens (Human)	Acid ceramidase-like protein,N-acylsphingosine amidohydrolase-like,ASAH-like protein
3	G	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	1	In PDB GlyTouCan (G42666HT)
4	E, A, B, C, D	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	5	Chemie (NAG)
5	E, F, A, B, C...	CHLORIDE ION	non-polymer		35.5	12	Chemie (CL)
6	E, A, C	2-{2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY}ETHANOL	non-polymer		294.4	3	Chemie (TON)
7	D, F, B	[2-(ethylsulfonyl)phenyl][(2S)-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-1-yl]methanone	non-polymer		447.5	3	Chemie (WTF)
8	D, F, C	THIOCYANATE ION	non-polymer		58.1	6	Chemie (SCN)
9		water	water		18.0	200	Chemie (HOH)

Sequence modifications

A, C, E: 29 - 125 (UniProt: Q02083)

PDB	External Database	Details
Asp 19	-	expression tag
Arg 20	-	expression tag
His 21	-	expression tag
His 22	-	expression tag
His 23	-	expression tag
His 24	-	expression tag
His 25	-	expression tag
His 26	-	expression tag
Lys 27	-	expression tag
Leu 28	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	115962.4
Branched	Number of molecules	1
	Total formula weight	424.4
Non-Polymers*	Number of molecules	29
	Total formula weight	4105.9
All*	Total formula weight	120492.7

*Water molecules are not included.