6FA3

Antibody derived (Abd-6) small molecule binding to KRAS.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, C, D, E, F (B, C, D, E, F)	GTPase KRas	polymer	172	19572.0	5	UniProt (P01116) Pfam (PF00071)	Homo sapiens (Human)	K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras
2	B (A)	GTPase KRas	polymer	172	19556.0	1	UniProt (P01116) Pfam (PF00071)	Homo sapiens (Human)	K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras
3	G, K, M, Q, R... (B, A, C, D, E...)	MAGNESIUM ION	non-polymer		24.3	6	Chemie (MG)
4	H, L, N, P, S... (B, A, C, D, E...)	PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER	non-polymer		522.2	6	Chemie (GNP)
5	I, J, O, T (B, A, C, F)	~{N}-[[(3~{R})-5-[5-[[3-[(dimethylamino)methyl]phenyl]amino]-6-methoxy-pyridin-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide	non-polymer		532.6	4	Chemie (D1Z)
6	W (F)	DIMETHYL SULFOXIDE	non-polymer		78.1	1	Chemie (DMS)
7	AA, BA, CA, X, Y... (D, E, F, B, A...)	water	water		18.0	361	Chemie (HOH)

Sequence modifications

B, C, D, E, F: 1 - 168 (UniProt: P01116)

PDB	External Database	Details
Ala -3	-	expression tag
Phe -2	-	expression tag
Gln -1	-	expression tag
Gly 0	-	expression tag
His 61	Gln 61	engineered mutation

A: 1 - 168 (UniProt: P01116)

PDB	External Database	Details
Ala -3	-	expression tag
Phe -2	-	expression tag
Gln -1	-	expression tag
Gly 0	-	expression tag
His 61	Gln 61	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	117416.2
Non-Polymers*	Number of molecules	17
	Total formula weight	5487.7
All*	Total formula weight	122903.8

*Water molecules are not included.