6FA1

Antibody derived (Abd-4) 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 (B)	GTPase KRas	polymer	173	19701.2	1	UniProt (P01116) Pfam (PF00071)	Homo sapiens (Human)	K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras
2	B, C, D, F (A, C, D, F)	GTPase KRas	polymer	172	19572.0	4	UniProt (P01116) Pfam (PF00071)	Homo sapiens (Human)	K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras
3	E (E)	GTPase KRas	polymer	173	19685.2	1	UniProt (P01116) Pfam (PF00071)	Homo sapiens (Human)	K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras
4	G, J, M, P, Q... (B, A, C, D, E...)	MAGNESIUM ION	non-polymer		24.3	6	Chemie (MG)
5	H, K, N, O, R... (B, A, C, D, E...)	PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER	non-polymer		522.2	6	Chemie (GNP)
6	I, L, U (B, A, F)	2-[4-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenoxy]ethyl-dimethyl-azanium	non-polymer		357.4	3	Chemie (D2Z)
7	AA, V, W, X, Y... (F, B, A, C, D...)	water	water		18.0	451	Chemie (HOH)

Sequence modifications

B: 1 - 169 (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, C, D, 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

E: 1 - 169 (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	117674.5
Non-Polymers*	Number of molecules	15
	Total formula weight	4351.3
All*	Total formula weight	122025.8

*Water molecules are not included.