BMRB Entry 16822

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PDB ID: 2kgk
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR16822
MolProbity Validation Chart

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Title:
Solution structure of Bacillus anthracis dihydrofolate reductase
Deposition date:
2010-04-01
Original release date:
2010-04-29
Authors:
deshmukh, lalit; vinogradova, olga; beierlein, jennifer; frey, kathleen; anderson, amy
Citation:

Citation: Beierlein, Jennifer; Deshmukh, Lalit; Frey, Kathleen; Vinogradova, Olga; Anderson, Amy. "The solution structure of Bacillus anthracis dihydrofolate reductase yields insight into the analysis of structure-activity relationships for novel inhibitors."  Biochemistry 48, 4100-4108 (2009).
PubMed: 19323450

Assembly members:

Assembly members:
DHFR, polymer, 162 residues, 19149.008 Da.
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, non-polymer, 743.405 Da.
5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, non-polymer, 312.366 Da.

Natural source:

Natural source:   Common Name: anthrax bacteria   Taxonomy ID: 1392   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Bacillus anthracis

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET 41

Entity Sequences (FASTA):

Entity Sequences (FASTA):
DHFR: MIVSFMVAMDENRVIGKDNN LPWRLPSELQYVKKTTMGHP LIMGRKNYEAIGRPLPGRRN IIVTRNEGYHVEGCEVAHSV EEVFELCKNEEEIFIFGGAQ IYDLFLPYVDKLYITKIHHA FEGDTFFPEMDMTNWKEVFV EKGLTDEKNPYTYYYHVYEK QQ

Data sets:
Data typeCount
13C chemical shifts581
15N chemical shifts149
1H chemical shifts638

Additional metadata:

  • Assembly
  • Samples and Experiments
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Assembly:

Entity Assembly IDEntity NameEntity ID
1DHFR1
2NAP2
3N223

Entities:

Entity 1, DHFR 162 residues - 19149.008 Da.

1   METILEVALSERPHEMETVALALAMETASP
2   GLUASNARGVALILEGLYLYSASPASNASN
3   LEUPROTRPARGLEUPROSERGLULEUGLN
4   TYRVALLYSLYSTHRTHRMETGLYHISPRO
5   LEUILEMETGLYARGLYSASNTYRGLUALA
6   ILEGLYARGPROLEUPROGLYARGARGASN
7   ILEILEVALTHRARGASNGLUGLYTYRHIS
8   VALGLUGLYCYSGLUVALALAHISSERVAL
9   GLUGLUVALPHEGLULEUCYSLYSASNGLU
10   GLUGLUILEPHEILEPHEGLYGLYALAGLN
11   ILETYRASPLEUPHELEUPROTYRVALASP
12   LYSLEUTYRILETHRLYSILEHISHISALA
13   PHEGLUGLYASPTHRPHEPHEPROGLUMET
14   ASPMETTHRASNTRPLYSGLUVALPHEVAL
15   GLULYSGLYLEUTHRASPGLULYSASNPRO
16   TYRTHRTYRTYRTYRHISVALTYRGLULYS
17   GLNGLN

Entity 2, NAP - C21 H28 N7 O17 P3 - 743.405 Da.

1   NAP

Entity 3, N22 - C17 H20 N4 O2 - 312.366 Da.

1   N22

Related Database Links:

PDB 2KGK 2QK8 3DAT 3E0B 3FL8 3FL9 3JVX 3JW3 3JW5 3JWC 3JWF 3JWK 3JWM 3S9U 3SA1 3SA2 3SAI 4ELB 4ELE 4ELF 4ELG 4ELH
DBJ BAL17957 BAR77036 BAR84614 GAE38630 GAE97667
EMBL CCW07550 CDN35653 CGF82795 CGG65241 CIZ56348
GB AAP09158 AAP26114 AAS41186 AAT31357 AAT40581
REF NP_831957 NP_844628 WP_000637196 WP_000637197 WP_000637198

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