6UOX

Structure of itraconazole-bound NPC1

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	NPC intracellular cholesterol transporter 1	polymer	1286	143315.0	1	UniProt (O15118) Pfam (PF16414) Pfam (PF22314) Pfam (PF12349) Pfam (PF02460) In PDB	Homo sapiens (Human)	Niemann-Pick C1 protein
2	B	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		424.4	1	In PDB GlyTouCan (G42666HT)
3	C	alpha-D-mannopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose	branched		586.5	1	In PDB GlyTouCan (G66019PC)
4	A	2-acetamido-2-deoxy-beta-D-glucopyranose	non-polymer		221.2	8	Chemie (NAG)
5	A	4-(3-bromo-4-{4-[4-({(2R,4S)-2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl}methoxy)phenyl]piperazin-1-yl}phenyl)-2-[(2S)-butan-2-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one	non-polymer		784.5	1	Chemie (QDG)

Sequence modifications

A: 1 - 1278 (UniProt: O15118)

PDB	External Database	Details
Trp 1279	-	expression tag
Ser 1280	-	expression tag
His 1281	-	expression tag
Pro 1282	-	expression tag
Gln 1283	-	expression tag
Phe 1284	-	expression tag
Glu 1285	-	expression tag
Lys 1286	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	143315.0
Branched	Number of molecules	2
	Total formula weight	1010.9
Non-Polymers*	Number of molecules	9
	Total formula weight	2554.2
All*	Total formula weight	146880.2

*Water molecules are not included.