4R5Y

The complex structure of Braf V600E kinase domain with a novel Braf inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Serine/threonine-protein kinase B-raf	polymer	292	33325.1	2	UniProt (P15056) Pfam (PF07714) In PDB	Homo sapiens (human)	Proto-oncogene B-Raf, p94, v-Raf murine sarcoma viral oncogene homolog B1
2	A, B	5-({(1R,1aS,6bR)-1-[5-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl}oxy)-3,4-dihydro-1,8-naphthyridin-2(1H)-one	non-polymer		478.4	2	Chemie (3K3)

Sequence modifications

A, B: 444 - 723 (UniProt: P15056)

PDB	External Database	Details
Met 432	-	expression tag
Lys 433	-	expression tag
Lys 434	-	expression tag
Gly 435	-	expression tag
His 436	-	expression tag
His 437	-	expression tag
His 438	-	expression tag
His 439	-	expression tag
His 440	-	expression tag
His 441	-	expression tag
Gly 442	-	expression tag
Ser 443	-	expression tag
Ala 543	Ile 543	engineered mutation
Ser 544	Ile 544	engineered mutation
Lys 551	Ile 551	engineered mutation
Arg 562	Gln 562	engineered mutation
Asn 588	Leu 588	engineered mutation
Glu 600	Val 600	engineered mutation
Ser 630	Lys 630	engineered mutation
Glu 667	Phe 667	engineered mutation
Ser 673	Tyr 673	engineered mutation
Arg 688	Ala 688	engineered mutation
Ser 706	Leu 706	engineered mutation
Arg 709	Gln 709	engineered mutation
Glu 713	Ser 713	engineered mutation
Glu 716	Leu 716	engineered mutation
Glu 720	Ser 720	engineered mutation
Ser 722	Pro 722	engineered mutation
Gly 723	Lys 723	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	66650.3
Non-Polymers*	Number of molecules	2
	Total formula weight	956.8
All*	Total formula weight	67607.1

*Water molecules are not included.