5OCO

Discovery of small molecules binding to KRAS via high affinity antibody fragment competition method.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	B, A, C, D, E...	GTPase KRas	polymer	187	21498.2	6	UniProt (P01116) Pfam (PF00071) In PDB	Homo sapiens (Human)	K-Ras 2,Ki-Ras,c-K-ras,c-Ki-ras
2	B, A, C, D, E...	PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER	non-polymer		522.2	6	Chemie (GNP)
3	B, C, D, E, F	~{N}-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]furan-2-carboxamide	non-polymer		259.3	5	Chemie (9RK)
4	B	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	1	Chemie (PEG)
5	F, B, A, C, D...	MAGNESIUM ION	non-polymer		24.3	6	Chemie (MG)
6	A, D	CITRIC ACID	non-polymer		192.1	3	Chemie (CIT)
7		water	water		18.0	554	Chemie (HOH)

Sequence modifications

B, A, C, D, E, F: 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
His 61	Gln 61	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	6
	Total formula weight	128989.0
Non-Polymers*	Number of molecules	21
	Total formula weight	5257.8
All*	Total formula weight	134246.8

*Water molecules are not included.