3K84

Crystal Structure Analysis of a Oleyl/Oxadiazole/pyridine Inhibitor Bound to a Humanized Variant of Fatty Acid Amide Hydrolase

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Fatty-acid amide hydrolase 1	polymer	573	63111.7	2	UniProt (P97612) Pfam (PF01425)	Rattus norvegicus (rat)	Oleamide hydrolase 1, Anandamide amidohydrolase 1
2	C, D (A, B)	(9Z)-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)octadec-9-en-1-one	non-polymer		411.6	2	Chemie (K84)
3	E (B)	CHLORIDE ION	non-polymer		35.5	1	Chemie (CL)
4	F, G (A, B)	water	water		18.0	684	Chemie (HOH)

Sequence modifications

A, B: 30 - 579 (UniProt: P97612)

PDB	External Database	Details
Met 7	-	expression tag
Gly 8	-	expression tag
Ser 9	-	expression tag
Ser 10	-	expression tag
His 11	-	expression tag
His 12	-	expression tag
His 13	-	expression tag
His 14	-	expression tag
His 15	-	expression tag
His 16	-	expression tag
Ser 17	-	expression tag
Ser 18	-	expression tag
Gly 19	-	expression tag
Leu 20	-	expression tag
Val 21	-	expression tag
Pro 22	-	expression tag
Arg 23	-	expression tag
Gly 24	-	expression tag
Ser 25	-	expression tag
His 26	-	expression tag
Met 27	-	expression tag
Ala 28	-	expression tag
Ser 29	-	expression tag
Phe 192	Leu 192	engineered mutation
Tyr 194	Phe 194	engineered mutation
Thr 377	Ala 377	engineered mutation
Asn 435	Ser 435	engineered mutation
Val 491	Ile 491	engineered mutation
Met 495	Val 495	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	126223.3
Non-Polymers*	Number of molecules	3
	Total formula weight	858.6
All*	Total formula weight	127081.9

*Water molecules are not included.