10QS

N-Alkyl & N-Aryl Aminopyrazole Spirocarbamates: A Two-Pronged Lead Optimization Strategy to Identify Orally Bioavailable Plasma Kallikrein Inhibitors Compound 13 ((3'R)-1'-{5-amino-1-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-pyrazole-4-carbonyl}-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one)

This is a non-PDB format compatible entry.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Plasma kallikrein	polymer	275	30881.8	1	UniProt (P03952)	Homo sapiens (human)	Fletcher factor,Kininogenin,Plasma prekallikrein,PKK
2	B (A)	2-(N-MORPHOLINO)-ETHANESULFONIC ACID	non-polymer		195.2	1	Chemie (MES)
3	C (A)	(3'R)-1'-{5-amino-1-[(2S)-1,1,1-trifluorobutan-2-yl]-1H-pyrazole-4-carbonyl}-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one	non-polymer		489.9	1	Chemie (A1C7M)
4	D (A)	water	water		18.0	106	Chemie (HOH)

Sequence modifications

A: 376 - 638 (UniProt: P03952)

PDB	External Database	Details
Lys 370	-	expression tag
Arg 371	-	expression tag
Glu 372	-	expression tag
Ala 373	-	expression tag
Glu 374	-	expression tag
Ala 375	-	expression tag
Ser 383	Cys 383	engineered mutation
Ser 503	Cys 503	engineered mutation
His 639	-	expression tag
His 640	-	expression tag
His 641	-	expression tag
His 642	-	expression tag
His 643	-	expression tag
His 644	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	30881.8
Non-Polymers*	Number of molecules	2
	Total formula weight	685.1
All*	Total formula weight	31566.9

*Water molecules are not included.