BMRB Entry 17180

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR17180

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Title:
The influence of dietary habits and pathological conditions on the binding of theophylline to serum albumin
Deposition date:
2010-09-10
Original release date:
2015-07-24
Authors:
Bojko, B.; Sulkowska, A.; Maciazek-Jurczyk, M.; Rownicka, J.; Sulkowski, W.
Citation:

Citation: Bojko, B.; Sulkowska, A.; Maciazek-Jurczyk, M.; Rownicka, J.; Sulkowski, W.. "The influence of dietary habits and pathological conditions on the binding of theophylline to serum albumin"  J. Pharmaceut. Biomed. 52, 384-390 (2010).
PubMed: 19800191

Assembly members:

Assembly members:
HSA, polymer, 609 residues, Formula weight is not available
THEOPHYLLINE, non-polymer, 180.164 Da.

Natural source:

Natural source:   Common Name: Human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

Experimental source:

Experimental source:   Production method: obtained from a vendor

Entity Sequences (FASTA):

Entity Sequences (FASTA):
HSA: MKWVTFISLLFLFSSAYSRG VFRRDAHKSEVAHRFKDLGE ENFKALVLIAFAQYLQQCPF EDHVKLVNEVTEFAKTCVAD ESAENCDKSLHTLFGDKLCT VATLRETYGEMADCCAKQEP ERNECFLQHKDDNPNLPRLV RPEVDVMCTAFHDNEETFLK KYLYEIARRHPYFYAPELLF FAKRYKAAFTECCQAADKAA CLLPKLDELRDEGKASSAKQ RLKCASLQKFGERAFKAWAV ARLSQRFPKAEFAEVSKLVT DLTKVHTECCHGDLLECADD RADLAKYICENQDSISSKLK ECCEKPLLEKSHCIAEVEND EMPADLPSLAADFVESKDVC KNYAEAKDVFLGMFLYEYAR RHPDYSVVLLLRLAKTYETT LEKCCAAADPHECYAKVFDE FKPLVEEPQNLIKQNCELFE QLGEYKFQNALLVRYTKKVP QVSTPTLVEVSRNLGKVGSK CCKHPEAKRMPCAEDYLSVV LNQLCVLHEKTPVSDRVTKC CTESLVNRRPCFSALEVDET YVPKEFNAETFTFHADICTL SEKERQIKKQTALVELVKHK PKATKEQLKAVMDDFAAFVE KCCKADDKETCFAEEGKKLV AASQAALGL

Data sets:
Data typeCount

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1HSA1
2TEP2

Entities:

Entity 1, HSA 609 residues - Formula weight is not available

1   METLYSTRPVALTHRPHEILESERLEULEU
2   PHELEUPHESERSERALATYRSERARGGLY
3   VALPHEARGARGASPALAHISLYSSERGLU
4   VALALAHISARGPHELYSASPLEUGLYGLU
5   GLUASNPHELYSALALEUVALLEUILEALA
6   PHEALAGLNTYRLEUGLNGLNCYSPROPHE
7   GLUASPHISVALLYSLEUVALASNGLUVAL
8   THRGLUPHEALALYSTHRCYSVALALAASP
9   GLUSERALAGLUASNCYSASPLYSSERLEU
10   HISTHRLEUPHEGLYASPLYSLEUCYSTHR
11   VALALATHRLEUARGGLUTHRTYRGLYGLU
12   METALAASPCYSCYSALALYSGLNGLUPRO
13   GLUARGASNGLUCYSPHELEUGLNHISLYS
14   ASPASPASNPROASNLEUPROARGLEUVAL
15   ARGPROGLUVALASPVALMETCYSTHRALA
16   PHEHISASPASNGLUGLUTHRPHELEULYS
17   LYSTYRLEUTYRGLUILEALAARGARGHIS
18   PROTYRPHETYRALAPROGLULEULEUPHE
19   PHEALALYSARGTYRLYSALAALAPHETHR
20   GLUCYSCYSGLNALAALAASPLYSALAALA
21   CYSLEULEUPROLYSLEUASPGLULEUARG
22   ASPGLUGLYLYSALASERSERALALYSGLN
23   ARGLEULYSCYSALASERLEUGLNLYSPHE
24   GLYGLUARGALAPHELYSALATRPALAVAL
25   ALAARGLEUSERGLNARGPHEPROLYSALA
26   GLUPHEALAGLUVALSERLYSLEUVALTHR
27   ASPLEUTHRLYSVALHISTHRGLUCYSCYS
28   HISGLYASPLEULEUGLUCYSALAASPASP
29   ARGALAASPLEUALALYSTYRILECYSGLU
30   ASNGLNASPSERILESERSERLYSLEULYS
31   GLUCYSCYSGLULYSPROLEULEUGLULYS
32   SERHISCYSILEALAGLUVALGLUASNASP
33   GLUMETPROALAASPLEUPROSERLEUALA
34   ALAASPPHEVALGLUSERLYSASPVALCYS
35   LYSASNTYRALAGLUALALYSASPVALPHE
36   LEUGLYMETPHELEUTYRGLUTYRALAARG
37   ARGHISPROASPTYRSERVALVALLEULEU
38   LEUARGLEUALALYSTHRTYRGLUTHRTHR
39   LEUGLULYSCYSCYSALAALAALAASPPRO
40   HISGLUCYSTYRALALYSVALPHEASPGLU
41   PHELYSPROLEUVALGLUGLUPROGLNASN
42   LEUILELYSGLNASNCYSGLULEUPHEGLU
43   GLNLEUGLYGLUTYRLYSPHEGLNASNALA
44   LEULEUVALARGTYRTHRLYSLYSVALPRO
45   GLNVALSERTHRPROTHRLEUVALGLUVAL
46   SERARGASNLEUGLYLYSVALGLYSERLYS
47   CYSCYSLYSHISPROGLUALALYSARGMET
48   PROCYSALAGLUASPTYRLEUSERVALVAL
49   LEUASNGLNLEUCYSVALLEUHISGLULYS
50   THRPROVALSERASPARGVALTHRLYSCYS
51   CYSTHRGLUSERLEUVALASNARGARGPRO
52   CYSPHESERALALEUGLUVALASPGLUTHR
53   TYRVALPROLYSGLUPHEASNALAGLUTHR
54   PHETHRPHEHISALAASPILECYSTHRLEU
55   SERGLULYSGLUARGGLNILELYSLYSGLN
56   THRALALEUVALGLULEUVALLYSHISLYS
57   PROLYSALATHRLYSGLUGLNLEULYSALA
58   VALMETASPASPPHEALAALAPHEVALGLU
59   LYSCYSCYSLYSALAASPASPLYSGLUTHR
60   CYSPHEALAGLUGLUGLYLYSLYSLEUVAL
61   ALAALASERGLNALAALALEUGLYLEU

Entity 2, TEP - C7 H8 N4 O2 - 180.164 Da.

1   TEP

Samples:

sample_1: sodium phosphate buffer 0.05 M; TEP 0.002 M; HSA 0.00025 M; D2O 100%

sample_2: sodium phosphate buffer 0.05 M; TEP 0.002 M; HSA 0.00025 M; NaOD 0.01 M; HCl 0.1 M; FAphys0 – 2.40 mM; D2O 100%

sample_3: sodium phosphate buffer 0.05 M; TEP 0.002 M; HSA 0.00025 M; NaOD 0.01 M; HCl 0.1 M; FA4s0 – 2.40 mM; D2O 100%

sample_4: sodium phosphate buffer 0.05 M; TEP 0.002 M; HSA 0.00025 M; NaOD 0.01 M; HCl 0.1 M; FA8s0 – 2.40 mM; D2O 100%

sample_5: sodium phosphate buffer 0.05 M; TEP 0.002 M; HSA 0.00025 M; NaOD 0.01 M; HCl 0.1 M; FA4us0 – 2.40 mM; D2O 100%

sample_6: sodium phosphate buffer 0.05 M; TEP 0.002 M; HSA 0.00025 M; NaOD 0.01 M; HCl 0.1 M; FA8us0 – 2.40 mM; D2O 100%

sample_conditions_1: pH: 7.47; pressure: 1 atm; temperature: 310 K

Experiments:

NameSampleSample stateSample conditions
1H NMRsample_1isotropicsample_conditions_1
1H NMRsample_2isotropicsample_conditions_1
1H NMRsample_3isotropicsample_conditions_1
1H NMRsample_4isotropicsample_conditions_1
1H NMRsample_5isotropicsample_conditions_1
1H NMRsample_6isotropicsample_conditions_1

Software:

ACDHNMR_Predictor v7.07, 2009 Advanced Chemistry Development - chemical shift assignment

NMR spectrometers:

  • Bruker Avance 400 MHz

Related Database Links:

GB AAA98797