6FA2

Antibody derived (Abd-5) 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 (A)	GTPase KRas	polymer	167	19023.5	1	UniProt (P01116) Pfam (PF00071)	Homo sapiens (Human)	K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras
2	B, D, E, F (B, D, E, F)	GTPase KRas	polymer	170	19355.8	4	UniProt (P01116) Pfam (PF00071)	Homo sapiens (Human)	K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras
3	C (C)	GTPase KRas	polymer	171	19519.0	1	UniProt (P01116) Pfam (PF00071)	Homo sapiens (Human)	K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras
4	G, J, M, P, S... (A, B, C, D, E...)	MAGNESIUM ION	non-polymer		24.3	6	Chemie (MG)
5	H, K, N, Q, T... (A, B, C, D, E...)	PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER	non-polymer		522.2	6	Chemie (GNP)
6	I, L, O, R, U... (A, B, C, D, E...)	4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide	non-polymer		463.5	6	Chemie (D2W)
7	AA, BA, CA, DA, Y... (C, D, E, F, A...)	water	water		18.0	28	Chemie (HOH)

Sequence modifications

A: 1 - 167 (UniProt: P01116)

PDB	External Database	Details
His 61	Gln 61	engineered mutation

B, D, E, F: 1 - 167 (UniProt: P01116)

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

C: 1 - 167 (UniProt: P01116)

PDB	External Database	Details
Tyr -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	115965.9
Non-Polymers*	Number of molecules	18
	Total formula weight	6060.2
All*	Total formula weight	122026.0

*Water molecules are not included.