5TC0

Structure-based optimization of 1H-imidazole-2-carboxamides as Axl kinase inhibitors utilizing a Mer mutant surrogate

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Tyrosine-protein kinase Mer	polymer	314	35994.6	2	UniProt (Q12866) Pfam (PF07714) In PDB	Homo sapiens (Human)	Proto-oncogene c-Mer,Receptor tyrosine kinase MerTK
2	A	N-(2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}phenyl)-1H-imidazole-2-carboxamide	non-polymer		433.5	1	Chemie (79Y)
3		water	water		18.0	34	Chemie (HOH)

Sequence modifications

A, B: 570 - 864 (UniProt: Q12866)

PDB	External Database	Details
Met 551	-	initiating methionine
Gly 552	-	expression tag
Ser 553	-	expression tag
Ser 554	-	expression tag
His 555	-	expression tag
His 556	-	expression tag
His 557	-	expression tag
His 558	-	expression tag
His 559	-	expression tag
His 560	-	expression tag
Ser 561	-	expression tag
Ser 562	-	expression tag
Gly 563	-	expression tag
Leu 564	-	expression tag
Val 565	-	expression tag
Pro 566	-	expression tag
Arg 567	-	expression tag
Gly 568	-	expression tag
Ser 569	-	expression tag
Met 650	Ile 650	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	71989.1
Non-Polymers*	Number of molecules	1
	Total formula weight	433.5
All*	Total formula weight	72422.6

*Water molecules are not included.