6DUM

ALDH1A1 N121S in complex with 6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one (compound 13g)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Retinal dehydrogenase 1	polymer	501	54897.6	1	UniProt (V9HW83) Pfam (PF00171) UniProt (by SIFTS) (P00352)	Homo sapiens (Human)	RalDH1, ALDH-E1, ALHDII, Aldehyde dehydrogenase family 1 member A1, Aldehyde dehydrogenase, cytosolic
2	B, C (A)	YTTERBIUM (III) ION	non-polymer		173.0	2	Chemie (YB) PubChem (105055)
3	D (A)	6-{[(3-fluorophenyl)methyl]sulfanyl}-2-(oxetan-3-yl)-5-phenyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one	non-polymer		408.4	1	Chemie (A5Y) PubChem (132258507)
4	E (A)	1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE	non-polymer		665.4	1	Chemie (NAI) PubChem (928) PubChem (11250888) PubChem (12309341) PubChem (16219774) PubChem (44119956) PubChem (44415182) PubChem (439153) PubChem (124934832) PubChem (126455899) PubChem (134693949) PubChem (12309339) PubChem (12309347) PubChem (140875346) PubChem (162951601) PubChem (162951600) PubChem (164575491) PubChem (169545638) PubChem (170905224) PubChem (174316169) PubChem (94865921) PubChem (94865923) PubChem (124432988) PubChem (124934831) PubChem (124934833) PubChem (129607000) PubChem (129628338) PubChem (146167236) PubChem (162951602) PubChem (174084875)
5	F, G, H, I, J... (A)	CHLORIDE ION	non-polymer		35.5	7	Chemie (CL) PubChem (312)
6	M (A)	water	water		18.0	172	Chemie (HOH)

Sequence modifications

A: 1 - 501 (UniProt: V9HW83)

PDB	External Database	Details
Ser 121	Asn 121	conflict

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	54897.6
Non-Polymers*	Number of molecules	11
	Total formula weight	1668.1
All*	Total formula weight	56565.7

*Water molecules are not included.