29MA

Inhibitor of GTP-Bound KRASG12C

This is a non-PDB format compatible entry.

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	187	21496.1	2	UniProt (P01116)	Homo sapiens (human)	K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras
2	C, F (A, B)	PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER	non-polymer		521.2	2	Chemie (GCP)
3	D, G (A, B)	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG) PubChem (888)
4	E, H (A, B)	N-[4-[8-[1,2-dimethyl-6-(trifluoromethyl)benzimidazol-5-yl]indolizin-3-yl]carbonyl-2,6-bis(fluoranyl)phenyl]-4-[(4-methoxycyclohexyl)amino]butanamide	non-polymer		681.7	2	Chemie (A1J23)
5	I, J (A, B)	water	water		18.0	320	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Met -17	-	initiating methionine
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
Cys 12	Gly 12	engineered mutation
Ser 51	Cys 51	engineered mutation
Leu 80	Cys 80	engineered mutation
Ser 118	Cys 118	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	42992.2
Non-Polymers*	Number of molecules	6
	Total formula weight	2454.4
All*	Total formula weight	45446.7

*Water molecules are not included.