6P3D

The co-crystal structure of BRAF(V600E) with ponatinib

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Serine/threonine-protein kinase B-raf	polymer	297	33752.7	1	UniProt (P15056) Pfam (PF07714) In PDB	Homo sapiens (Human)	Proto-oncogene B-Raf,p94,v-Raf murine sarcoma viral oncogene homolog B1
2	A	3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide	non-polymer		532.6	1	Chemie (0LI)
3	A	SULFATE ION	non-polymer		96.1	8	Chemie (SO4)
4	A	AMMONIUM ION	non-polymer		18.0	1	Chemie (NH4)
5	A	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
6		water	water		18.0	97	Chemie (HOH)

Sequence modifications

A: 448 - 721 (UniProt: P15056)

PDB	External Database	Details
Met 427	-	initiating methionine
Gly 428	-	expression tag
Ser 429	-	expression tag
Ser 430	-	expression tag
His 431	-	expression tag
His 432	-	expression tag
His 433	-	expression tag
His 434	-	expression tag
His 435	-	expression tag
His 436	-	expression tag
Ser 437	-	expression tag
Ser 438	-	expression tag
Gly 439	-	expression tag
Leu 440	-	expression tag
Val 441	-	expression tag
Pro 442	-	expression tag
Arg 443	-	expression tag
Gly 444	-	expression tag
Ser 445	-	expression tag
Lys 446	-	expression tag
Met 447	-	expression tag
Ala 543	Ile 543	conflict
Ser 544	Ile 544	conflict
Lys 551	Ile 551	conflict
Arg 562	Gln 562	conflict
Asn 588	Leu 588	conflict
Glu 600	Val 600	conflict
Ser 630	Lys 630	conflict
Glu 667	Phe 667	conflict
Ser 673	Tyr 673	conflict
Arg 688	Ala 688	conflict
Ser 706	Leu 706	conflict
Arg 709	Gln 709	conflict
Glu 713	Ser 713	conflict
Glu 716	Leu 716	conflict
Glu 720	Ser 720	conflict
Ser 722	-	expression tag
Gly 723	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	33752.7
Non-Polymers*	Number of molecules	12
	Total formula weight	1443.2
All*	Total formula weight	35195.9

*Water molecules are not included.