7T47

KRAS G12D (GppCp) 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 (A)	GTPase KRas	polymer	188	21565.1	1	UniProt (P01116) Pfam (PF00071)	Homo sapiens (human)	K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras
2	B (A)	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	1	Chemie (6IC)
3	C (A)	PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER	non-polymer		521.2	1	Chemie (GCP)
4	D (A)	GUANOSINE-5'-DIPHOSPHATE	non-polymer		443.2	1	Chemie (GDP)
5	E (A)	GLYCEROL	non-polymer		92.1	1	Chemie (GOL)
6	F (A)	ACETATE ION	non-polymer		59.0	1	Chemie (ACT)
7	G (A)	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
8	H (A)	water	water		18.0	232	Chemie (HOH)

Sequence modifications

A: 1 - 164 (UniProt: P01116)

PDB	External Database	Details
Met -18	-	expression tag
Gly -17	-	expression tag
His -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
Ser -10	-	expression tag
Ser -9	-	expression tag
Gly -8	-	expression tag
Arg -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
Ser 51	Cys 51	engineered mutation
Leu 80	Cys 80	engineered mutation
Ser 118	Cys 118	engineered mutation
Gly 151	Arg 151	conflict
Asp 153	Glu 153	conflict
Lys 165	-	expression tag
His 166	-	expression tag
Lys 167	-	expression tag
Glu 168	-	expression tag
Lys 169	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	21565.1
Non-Polymers*	Number of molecules	6
	Total formula weight	1740.5
All*	Total formula weight	23305.6

*Water molecules are not included.