BMRB Entry 5746

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR5746
MolProbity Validation Chart

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Title:
15N Relaxation Data of Escherichia coli Adenylate Kinase in Complex with Inhibitor Ap5A Obtained at Magnetic Fields of 14.10 and 18.79 T
Deposition date:
2003-03-09
Original release date:
2003-05-01
Authors:
Shapiro, Yury; Kahana, Edith; Tugarinov, Vitali; Liang, Zhichun; Freed, Jack; Meirovitch, Eva
Citation:

Citation: Shapiro, Yury; Kahana, Edith; Tugarinov, Vitali; Liang, Zhichun; Freed, Jack; Meirovitch, Eva. "Domain Flexibility in Ligand-Free and Inhibitor-Bound Escherichia coli Adenylate Kinase Based on a Mode-Coupling Analysis of 15N Spin Relaxation"  Biochemistry 41, 6271-6281 (2002).
PubMed: 12009888

Assembly members:

Assembly members:
Adenylate Kinase from Escherichia coli, polymer, 214 residues, 23571 Da.
AP5, non-polymer, 916.367 Da.

Natural source:

Natural source:   Common Name: E. coli   Taxonomy ID: 562   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Escherichia coli

Experimental source:

Experimental source:   Production method: recombinant technology

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Adenylate Kinase from Escherichia coli: MRIILLGAPGAGKGTQAQFI MEKYGIPQISTGDMLRAAVK SGSELGKQAKDIMDAGKLVT DELVIALVKERIAQEDCRNG FLLDGFPRTIPQADAMKEAG INVDYVLEFDVPDELIVDRI VGRRVHAPSGRVYHVKFNPP KVEGKDDVTGEELTTRKDDQ EETVRKRLVEYHQMTAPLIG YYSKEAEAGNTKYAKVDGTK PVAEVRADLEKILG

Data sets:
Data typeCount
1H chemical shifts202
15N chemical shifts202
T1 relaxation values404
T2 relaxation values404

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1AKeco kinase1
2inhibitor Ap5A2

Entities:

Entity 1, AKeco kinase 214 residues - 23571 Da.

1   METARGILEILELEULEUGLYALAPROGLY
2   ALAGLYLYSGLYTHRGLNALAGLNPHEILE
3   METGLULYSTYRGLYILEPROGLNILESER
4   THRGLYASPMETLEUARGALAALAVALLYS
5   SERGLYSERGLULEUGLYLYSGLNALALYS
6   ASPILEMETASPALAGLYLYSLEUVALTHR
7   ASPGLULEUVALILEALALEUVALLYSGLU
8   ARGILEALAGLNGLUASPCYSARGASNGLY
9   PHELEULEUASPGLYPHEPROARGTHRILE
10   PROGLNALAASPALAMETLYSGLUALAGLY
11   ILEASNVALASPTYRVALLEUGLUPHEASP
12   VALPROASPGLULEUILEVALASPARGILE
13   VALGLYARGARGVALHISALAPROSERGLY
14   ARGVALTYRHISVALLYSPHEASNPROPRO
15   LYSVALGLUGLYLYSASPASPVALTHRGLY
16   GLUGLULEUTHRTHRARGLYSASPASPGLN
17   GLUGLUTHRVALARGLYSARGLEUVALGLU
18   TYRHISGLNMETTHRALAPROLEUILEGLY
19   TYRTYRSERLYSGLUALAGLUALAGLYASN
20   THRLYSTYRALALYSVALASPGLYTHRLYS
21   PROVALALAGLUVALARGALAASPLEUGLU
22   LYSILELEUGLY

Entity 2, inhibitor Ap5A - C20 H29 N10 O22 P5 - 916.367 Da.

1   AP5

Samples:

sample_1: Adenylate Kinase from Escherichia coli, [U-15N], 1.75 mM

condition_1: pH: 6.8; temperature: 303 K

Experiments:

NameSampleSample stateSample conditions
15N R1 inversion recoverysample_1not availablecondition_1
15N R2 CPMGsample_1not availablecondition_1
15N-{1H} steady-state NOEsample_1not availablecondition_1
15N CSA - 15N-1H cross-correlation rate, eta(xy)sample_1not availablecondition_1

Software:

nmrPipe - processing

NMR spectrometers:

  • Bruker DMX 600 MHz
  • Bruker DRX 800 MHz

Related Database Links:

BMRB 18683 18685 18686 18687 19089 19090 19091 19092 19093 4152 4193 4350 5720
PDB
DBJ BAA14303 BAB33950 BAE76253 BAG76023 BAI23848
EMBL CAA26840 CAF33430 CAF33431 CAF33432 CAF33433
GB AAA23461 AAB40228 AAC73576 AAG54823 AAM94352
REF NP_286215 NP_308554 NP_415007 NP_706367 NP_752528
SP A7ZIN4 A7ZXD2 B1IZC0 B1LJN2 B1XFR1
AlphaFold A7ZIN4 A7ZXD2 B1IZC0 B1LJN2 B1XFR1

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