BMRB Entry 17054

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR17054

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Title:
Determination of the modified 'affinity index' of small ligands and macromolecular receptors from NMR spin-lattice relaxation data
Deposition date:
2010-07-13
Original release date:
2010-09-08
Authors:
Martini, Silvia; Bonechi, Claudia; Corbini, Gianfranco; Rossi, Claudio
Citation:

Citation: Martini, Silvia; Bonechi, Claudia; Corbini, Gianfranco; Rossi, Claudio. "Determination of the modified 'affinity index' of small ligands and macromolecular receptors from NMR spin-lattice relaxation data"  CHEM PHYS LETT 447, 147-153 (2007).

Assembly members:

Assembly members:
BSA, polymer, 607 residues, 224.210 Da.
SXX, non-polymer, 224.210 Da.

Natural source:

Natural source:   Common Name: cattle   Taxonomy ID: 9913   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Bos taurus

Experimental source:

Experimental source:   Production method: obtained from a vendor

Entity Sequences (FASTA):

Entity Sequences (FASTA):
BSA: MKWVTFISLLLLFSSAYSRG VFRRDTHKSEIAHRFKDLGE EHFKGLVLIAFSQYLQQCPF DEHVKLVNELTEFAKTCVAD ESHAGCEKSLHTLFGDELCK VASLRETYGDMADCCEKQEP ERNECFLSHKDDSPDLPKLK PDPNTLCDEFKADEKKFWGK YLYEIARRHPYFYAPELLYY ANKYNGVFQECCQAEDKGAC LLPKIETMREKVLTSSARQR LRCASIQKFGERALKAWSVA RLSQKFPKAEFVEVTKLVTD LTKVHKECCHGDLLECADDR ADLAKYICDNQDTISSKLKE CCDKPLLEKSHCIAEVEKDA IPENLPPLTADFAEDKDVCK NYQEAKDAFLGSFLYEYSRR HPEYAVSVLLRLAKEYEATL EECCAKDDPHACYSTVFDKL KHLVDEPQNLIKQNCDQFEK LGEYGFQNALIVRYTRKVPQ VSTPTLVEVSRSLGKVGTRC CTKPESERMPCTEDYLSLIL NRLCVLHEKTPVSEKVTKCC TESLVNRRPCFSALTPDETY VPKAFDEKLFTFHADICTLP DTEKQIKKQTALVELLKHKP KATEEQLKTVMENFVAFVDK CCAADDKEACFAVEGPKLVV STQTALA

Data sets:
  • binding_constants
Data typeCount
binding constants1

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1BSA1
2SXX2

Entities:

Entity 1, BSA 607 residues - 224.210 Da.

1   METLYSTRPVALTHRPHEILESERLEULEU
2   LEULEUPHESERSERALATYRSERARGGLY
3   VALPHEARGARGASPTHRHISLYSSERGLU
4   ILEALAHISARGPHELYSASPLEUGLYGLU
5   GLUHISPHELYSGLYLEUVALLEUILEALA
6   PHESERGLNTYRLEUGLNGLNCYSPROPHE
7   ASPGLUHISVALLYSLEUVALASNGLULEU
8   THRGLUPHEALALYSTHRCYSVALALAASP
9   GLUSERHISALAGLYCYSGLULYSSERLEU
10   HISTHRLEUPHEGLYASPGLULEUCYSLYS
11   VALALASERLEUARGGLUTHRTYRGLYASP
12   METALAASPCYSCYSGLULYSGLNGLUPRO
13   GLUARGASNGLUCYSPHELEUSERHISLYS
14   ASPASPSERPROASPLEUPROLYSLEULYS
15   PROASPPROASNTHRLEUCYSASPGLUPHE
16   LYSALAASPGLULYSLYSPHETRPGLYLYS
17   TYRLEUTYRGLUILEALAARGARGHISPRO
18   TYRPHETYRALAPROGLULEULEUTYRTYR
19   ALAASNLYSTYRASNGLYVALPHEGLNGLU
20   CYSCYSGLNALAGLUASPLYSGLYALACYS
21   LEULEUPROLYSILEGLUTHRMETARGGLU
22   LYSVALLEUTHRSERSERALAARGGLNARG
23   LEUARGCYSALASERILEGLNLYSPHEGLY
24   GLUARGALALEULYSALATRPSERVALALA
25   ARGLEUSERGLNLYSPHEPROLYSALAGLU
26   PHEVALGLUVALTHRLYSLEUVALTHRASP
27   LEUTHRLYSVALHISLYSGLUCYSCYSHIS
28   GLYASPLEULEUGLUCYSALAASPASPARG
29   ALAASPLEUALALYSTYRILECYSASPASN
30   GLNASPTHRILESERSERLYSLEULYSGLU
31   CYSCYSASPLYSPROLEULEUGLULYSSER
32   HISCYSILEALAGLUVALGLULYSASPALA
33   ILEPROGLUASNLEUPROPROLEUTHRALA
34   ASPPHEALAGLUASPLYSASPVALCYSLYS
35   ASNTYRGLNGLUALALYSASPALAPHELEU
36   GLYSERPHELEUTYRGLUTYRSERARGARG
37   HISPROGLUTYRALAVALSERVALLEULEU
38   ARGLEUALALYSGLUTYRGLUALATHRLEU
39   GLUGLUCYSCYSALALYSASPASPPROHIS
40   ALACYSTYRSERTHRVALPHEASPLYSLEU
41   LYSHISLEUVALASPGLUPROGLNASNLEU
42   ILELYSGLNASNCYSASPGLNPHEGLULYS
43   LEUGLYGLUTYRGLYPHEGLNASNALALEU
44   ILEVALARGTYRTHRARGLYSVALPROGLN
45   VALSERTHRPROTHRLEUVALGLUVALSER
46   ARGSERLEUGLYLYSVALGLYTHRARGCYS
47   CYSTHRLYSPROGLUSERGLUARGMETPRO
48   CYSTHRGLUASPTYRLEUSERLEUILELEU
49   ASNARGLEUCYSVALLEUHISGLULYSTHR
50   PROVALSERGLULYSVALTHRLYSCYSCYS
51   THRGLUSERLEUVALASNARGARGPROCYS
52   PHESERALALEUTHRPROASPGLUTHRTYR
53   VALPROLYSALAPHEASPGLULYSLEUPHE
54   THRPHEHISALAASPILECYSTHRLEUPRO
55   ASPTHRGLULYSGLNILELYSLYSGLNTHR
56   ALALEUVALGLULEULEULYSHISLYSPRO
57   LYSALATHRGLUGLUGLNLEULYSTHRVAL
58   METGLUASNPHEVALALAPHEVALASPLYS
59   CYSCYSALAALAASPASPLYSGLUALACYS
60   PHEALAVALGLUGLYPROLYSLEUVALVAL
61   SERTHRGLNTHRALALEUALA

Entity 2, SXX - C11 H12 O5 - 224.210 Da.

1   SXX

Samples:

sample_1: BSA0 – 1.5 mM; SXX 0.04 M; D2O 100%

sample_conditions_1: pH: 1; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
1H NMRsample_1isotropicsample_conditions_1

Software:

xwinnmr v2.5, Bruker Biospin - processing

NMR spectrometers:

  • Bruker AC 200 MHz

Related Database Links:

PDB
EMBL CAA41735 CAA76847
GB AAA51411 AAI02743 AAI42273 AAI51547 AAN17824
REF NP_851335 XP_005891305 XP_010836494
SP P02769
TPG DAA28523
AlphaFold P02769