7JUV

Crystal Structure of KSR2:MEK1 in complex with AMP-PNP, and allosteric MEK inhibitor APS-9-95-1

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	B	Kinase suppressor of Ras 2	polymer	342	39748.7	1	UniProt (Q6VAB6) Pfam (PF07714) In PDB	Homo sapiens (Human)	hKSR2
2	C	Dual specificity mitogen-activated protein kinase kinase 1	polymer	384	43119.4	1	UniProt (P29678) Pfam (PF00069) In PDB	Oryctolagus cuniculus (Rabbit)	MAPKK 1,ERK activator kinase 1,MAPK/ERK kinase 1,MEK 1
3	B, C	PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER	non-polymer		506.2	2	Chemie (ANP)
4	B, C	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
5	C	N-(3-{3-cyclopropyl-5-[(2-fluoro-4-iodophenyl)amino]-6,8-dimethyl-2,4,7-trioxo-3,4,6,7-tetrahydropyrido[4,3-d]pyrimidin-1(2H)-yl}phenyl)-N'-methylsulfuric diamide	non-polymer		666.5	1	Chemie (VKG)
6		water	water		18.0	12	Chemie (HOH)

Sequence modifications

B: 634 - 950 (UniProt: Q6VAB6)

PDB	External Database	Details
Met 609	-	initiating methionine
Ser 610	-	expression tag
Tyr 611	-	expression tag
Tyr 612	-	expression tag
His 613	-	expression tag
His 614	-	expression tag
His 615	-	expression tag
His 616	-	expression tag
His 617	-	expression tag
His 618	-	expression tag
Asp 619	-	expression tag
Tyr 620	-	expression tag
Asp 621	-	expression tag
Ile 622	-	expression tag
Pro 623	-	expression tag
Thr 624	-	expression tag
Thr 625	-	expression tag
Glu 626	-	expression tag
Asn 627	-	expression tag
Leu 628	-	expression tag
Tyr 629	-	expression tag
Phe 630	-	expression tag
Gln 631	-	expression tag
Gly 632	-	expression tag
Ala 633	-	expression tag

C: 35 - 393 (UniProt: P29678)

PDB	External Database	Details
Met 10	-	initiating methionine
Ser 11	-	expression tag
Tyr 12	-	expression tag
Tyr 13	-	expression tag
His 14	-	expression tag
His 15	-	expression tag
His 16	-	expression tag
His 17	-	expression tag
His 18	-	expression tag
His 19	-	expression tag
Asp 20	-	expression tag
Tyr 21	-	expression tag
Asp 22	-	expression tag
Ile 23	-	expression tag
Pro 24	-	expression tag
Thr 25	-	expression tag
Thr 26	-	expression tag
Glu 27	-	expression tag
Asn 28	-	expression tag
Leu 29	-	expression tag
Tyr 30	-	expression tag
Phe 31	-	expression tag
Gln 32	-	expression tag
Gly 33	-	expression tag
Ala 34	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	82868.1
Non-Polymers*	Number of molecules	5
	Total formula weight	1727.5
All*	Total formula weight	84595.6

*Water molecules are not included.