3PPM

Crystal Structure of a Noncovalently Bound alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) 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)	Anandamide amidohydrolase 1, Oleamide hydrolase 1
2	C, I (A, B)	7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one	non-polymer		335.4	2	Chemie (JG1)
3	D, E, J (A, B)	CHLORIDE ION	non-polymer		35.5	3	Chemie (CL)
4	F, K (A, B)	FLUORIDE ION	non-polymer		19.0	2	Chemie (F)
5	G, H, M, N (A, B)	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	4	Chemie (PEG)
6	L (B)	1-DODECANOL	non-polymer		186.3	1	Chemie (1DO)
7	O, P (A, B)	water	water		18.0	1054	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	12
	Total formula weight	1426.0
All*	Total formula weight	127649.3

*Water molecules are not included.