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BMRB: 30694

7Q9U

The HADDOCK structure model of GDP KRas in complex with its allosteric inhibitor E22

Authors

Wang, X., Gupta, A.K., Prakash, P., Putkey, J.P., Gorfe, A.A.

Assembly

GTPase KRas

Entity

1. GTPase KRas, entity 1 (polymer, Thiol state: all free), 169 monomers, 19245.52 Da Detail

MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHHYREQI KRVKDSEDVP MVLVGNKCDL PSRTVDTKQA QDLARSYGIP FIETSAKTRQ GVDDAFYTLV REIRKHKEK

2. GTPase KRas, entity GDP (non-polymer), 443.201 Da
3. GTPase KRas, entity MG (non-polymer), 24.305 Da
4. GTPase KRas, entity QPD (non-polymer), 308.335 Da

Total weight

20021.361 Da

Max. entity weight

19245.52 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 95.3 %, Completeness: 30.7 %, Completeness (bb): 65.9 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹⁵N
All	30.7 % (369 of 1201)	20.3 % (208 of 1023)	90.4 % (161 of 178)
Backbone	65.9 % (336 of 510)	50.7 % (175 of 345)	97.6 % (161 of 165)
Sidechain	4.8 % (33 of 691)	4.9 % (33 of 678)	0.0 % (0 of 13)
Aromatic	0.0 % (0 of 70)	0.0 % (0 of 70)
Methyl	10.5 % (10 of 95)	10.5 % (10 of 95)

1. entity 1

MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHHYREQI KRVKDSEDVP MVLVGNKCDL PSRTVDTKQA QDLARSYGIP FIETSAKTRQ GVDDAFYTLV REIRKHKEK

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 Pa, Temperature 298 K, pH 7.4, Details 0.8 mM [U-99% 13C; U-99% 15N] KRAS, 1.0 mM E22, 5 mM [U-99% 2H] DTT, 10 uM [U-99% 2H] DSS, 25 mM nature abundance sodium phosphate, 50 mM sodium chloride, 5 mM MAGNESIUM ION, 95% H2O/5% D2O

#	Name	Isotope labeling	Concentration
1	KRAS	[U-99% 13C; U-99% 15N]	0.8 mM
2	E22	natural abundance	1.0 mM
3	DTT	[U-99% 2H]	5 mM
4	DSS	[U-99% 2H]	10 uM
5	sodium phosphate	nature abundance	25 mM
6	sodium chloride	natural abundance	50 mM
7	MAGNESIUM ION	natural abundance	5 mM

Sample #2

Solvent system 100% D2O, Pressure 1 Pa, Temperature 298 K, pH 7.4, Details 0.8 mM [U-99% 13C; U-99% 15N] KRas, 1.0 mM E22, 5 mM [U-99% 2H] DTT, 10 uM [U-99% 2H] DSS, 25 mM sodium phosphate, 50 mM sodium chloride, 5 mM MAGNESIUM ION, 100% D2O

#	Name	Isotope labeling	Concentration
8	E22	natural abundance	1.0 mM
9	DTT	[U-99% 2H]	5 mM
10	DSS	[U-99% 2H]	10 uM
11	sodium phosphate	natural abundance	25 mM
12	sodium chloride	natural abundance	50 mM
13	MAGNESIUM ION	natural abundance	5 mM
14	KRas	[U-99% 13C; U-99% 15N]	0.8 mM

Protein Blocks Logo

Calculated from 10 models in PDB: 6V5L, Strand ID: A Detail

Release date

2019-12-09

Citation

Multi-target, ensemble-based virtual screening yields novel allosteric KRAS inhibitors at high success rate
Gupta, A.K., Wang, X., Pagba, C.V., Prakash, P., Putkey, J.P., Gorfe, A.A.
Chem. Biol. Drug Des. (2019), 94, 1441-1456, PubMed 30903639 , DOI 10.1111/cbdd.13519 , Abstract

Related entities 1. GTPase KRas, entity 1, : 1 : 24 : 5 : 74 : 195 entities Detail

Interaction partners 1. GTPase KRas, entity 1, : 53 interactors Detail

More details for 53 interactors identified by 17 citations