5JSM

BRAFV600E Kinase Domain In Complex with Chemically Linked Vemurafenib Inhibitor VEM-3-VEM

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B, C, D	Serine/threonine-protein kinase B-raf	polymer	280	31879.5	4	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, C, D	DIMETHYL SULFOXIDE	non-polymer		78.1	6	Chemie (DMS)
3	A, B	BENZAMIDINE	non-polymer		120.2	2	Chemie (BEN)
4	A, B	ETHANOL	non-polymer		46.1	3	Chemie (EOH)
5	B, C	N,N'-{ethane-1,2-diylbis[oxyethane-2,1-diyloxy-4,1-phenylene-1H-pyrrolo[2,3-b]pyridine-5,3-diylcarbonyl(2,4-difluoro-3,1-phenylene)]}di(propane-1-sulfonamide)	non-polymer		1057.1	2	Chemie (6NB)
6	B, D	CHLORIDE ION	non-polymer		35.5	3	Chemie (CL)
7	B	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
8		water	water		18.0	291	Chemie (HOH)

Sequence modifications

A, B, C, D: 448 - 723 (UniProt: P15056)

PDB	External Database	Details
Gly 444	-	expression tag
Ser 445	-	expression tag
Glu 446	-	expression tag
Phe 447	-	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	4
	Total formula weight	127518.0
Non-Polymers*	Number of molecules	17
	Total formula weight	3159.9
All*	Total formula weight	130677.9

*Water molecules are not included.