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BMRB: 16822

2KGK

Solution structure of Bacillus anthracis dihydrofolate reductase

Authors

deshmukh, L., vinogradova, O., beierlein, J.M., frey, K.M., anderson, A.C.

Assembly

Bacillus anthracis dihydrofolate reductase

Entity

1. DHFR (polymer, Thiol state: unknown), 162 monomers, 19124.64 Da Detail

MIVSFMVAMD ENRVIGKDNN LPWRLPSELQ YVKKTTMGHP LIMGRKNYEA IGRPLPGRRN IIVTRNEGYH VEGCEVAHSV EEVFELCKNE EEIFIFGGAQ IYDLFLPYVD KLYITKIHHA FEGDTFFPEM DMTNWKEVFV EKGLTDEKNP YTYYYHVYEK QQ

2. NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE (non-polymer), 743.405 Da
3. 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine (non-polymer), 312.366 Da

Total weight

20180.41 Da

Max. entity weight

19124.64 Da

Source organism

Bacillus anthracis

Exptl. method

solution NMR

Refine. method

DGSA-distance geometry simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 93.8 %, Completeness: 70.7 %, Completeness (bb): 91.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	70.7 % (1406 of 1988)	63.6 % (660 of 1037)	75.7 % (592 of 782)	91.1 % (154 of 169)
Backbone	91.2 % (872 of 956)	90.5 % (296 of 327)	90.9 % (432 of 475)	93.5 % (144 of 154)
Sidechain	56.8 % (672 of 1183)	51.3 % (364 of 710)	65.1 % (298 of 458)	66.7 % (10 of 15)
Aromatic	10.6 % (24 of 226)	17.7 % (20 of 113)	1.8 % (2 of 111)	100.0 % (2 of 2)
Methyl	61.7 % (100 of 162)	32.1 % (26 of 81)	91.4 % (74 of 81)

1. DHFR

MIVSFMVAMD ENRVIGKDNN LPWRLPSELQ YVKKTTMGHP LIMGRKNYEA IGRPLPGRRN IIVTRNEGYH VEGCEVAHSV EEVFELCKNE EEIFIFGGAQ IYDLFLPYVD KLYITKIHHA FEGDTFFPEM DMTNWKEVFV EKGLTDEKNP YTYYYHVYEK QQ

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7

#	Name	Isotope labeling	Concentration
1	DHFR	[U-100% 13C; U-100% 15N]	1 mM
2	UCP120B	natural abundance	2 mM
3	NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE	natural abundance	2 mM
4	EDTA	natural abundance	0.5 mM
5	DTT	natural abundance	10 mM
6	potassium chloride	natural abundance	50 mM
7	TES	natural abundance	20 mM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.101329

Referencing offset: 0.0 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.101329

Referencing offset: 0.0 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.101329

Referencing offset: -0.06 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.101329

Referencing offset: 0.36 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 15 models in PDB: 2KGK, Strand ID: A Detail

Release date

2010-04-28

Citation

The solution structure of Bacillus anthracis dihydrofolate reductase yields insight into the analysis of structure-activity relationships for novel inhibitors
Beierlein, J.M., Deshmukh, L., Frey, K.M., Vinogradova, O., Anderson, A.C.
Biochemistry (2009), 48, 4100-4108, PubMed 19323450 , DOI 10.1021/bi802319w , Abstract

Related entities 1. DHFR, : 1 : 10 : 8 : 168 entities Detail

Experiments performed 9 experiments Detail

1 2D 1H-15N HSQC