9U95

Crystal structure of KRAS-G12D/Q99L mutant in complex with MRTX-1133

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Isoform 2B of GTPase KRas	polymer	189	21589.2	2	UniProt (P01116) Pfam (PF00071)	Homo sapiens (human)	GTPase KRAS,K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras
2	C, H (A, B)	4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol	non-polymer		600.6	2	Chemie (6IC) PubChem (162369732)
3	D, I (A, B)	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG) PubChem (888)
4	E, J (A, B)	GUANOSINE-5'-DIPHOSPHATE	non-polymer		443.2	2	Chemie (GDP)
5	F, G, K (A, B)	GLYCEROL	non-polymer		92.1	3	Chemie (GOL) PubChem (753)
6	L (B)	1,2-ETHANEDIOL	non-polymer		62.1	1	Chemie (EDO)
7	M, N (A, B)	water	water		18.0	228	Chemie (HOH)

Sequence modifications

A, B: 1 - 169 (UniProt: P01116)

PDB	External Database	Details
Met -19	-	initiating methionine
Gly -18	-	expression tag
Ser -17	-	expression tag
Ser -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
Ser -9	-	expression tag
Ser -8	-	expression tag
Gly -7	-	expression tag
Glu -6	-	expression tag
Asn -5	-	expression tag
Leu -4	-	expression tag
Tyr -3	-	expression tag
Phe -2	-	expression tag
Gln -1	-	expression tag
Gly 0	-	expression tag
Asp 12	Gly 12	engineered mutation
Leu 99	Gln 99	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	43178.4
Non-Polymers*	Number of molecules	10
	Total formula weight	2474.6
All*	Total formula weight	45653.1

*Water molecules are not included.