BMRB Entry 16751

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR16751

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Title:
NMR diffusion and relaxation study of drug-protein interaction
Deposition date:
2010-03-03
Original release date:
2010-03-24
Authors:
Luo, Ren-Sheng; Liu, Mai-Li; Mao, Xi-An
Citation:

Citation: Luo, Ren-Sheng; Liu, Mai-Li; Mao, Xi-An. "NMR diffusion and relaxation study of drug-protein interaction"  Spectrochimica acta 55, 1897-1901 (1999).
PubMed: 10474906

Assembly members:

Assembly members:
HSA, polymer, 585 residues, Formula weight is not available
SAL, non-polymer, 138.121 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: purified from the natural source

Entity Sequences (FASTA):

Entity Sequences (FASTA):
HSA: DAHKSEVAHRFKDLGEENFK ALVLIAFAQYLQQCPFEDHV KLVNEVTEFAKTCVADESAE NCDKSLHTLFGDKLCTVATL RETYGEMADCCAKQEPERNE CFLQHKDDNPNLPRLVRPEV DVMCTAFHDNEETFLKKYLY EIARRHPYFYAPELLFFAKR YKAAFTECCQAADKAACLLP KLDELRDEGKASSAKQRLKC ASLQKFGERAFKAWAVARLS QRFPKAEFAEVSKLVTDLTK VHTECCHGDLLECADDRADL AKYICENQDSISSKLKECCE KPLLEKSHCIAEVENDEMPA DLPSLAADFVESKDVCKNYA EAKDVFLGMFLYEYARRHPD YSVVLLLRLAKTYETTLEKC CAAADPHECYAKVFDEFKPL VEEPQNLIKQNCELFEQLGE YKFQNALLVRYTKKVPQVST PTLVEVSRNLGKVGSKCCKH PEAKRMPCAEDYLSVVLNQL CVLHEKTPVSDRVTKCCTES LVNRRPCFSALEVDETYVPK EFNAETFTFHADICTLSEKE EQIKKQTALVELVKHKPKAT KEQLKAVMDDFAAFVEKCCK ADDKETCFAEEGKKLVAASQ AALGL

Data sets:
  • binding constants
Data typeCount
binding constants4

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1HSA1
2salicylate2

Entities:

Entity 1, HSA 585 residues - Formula weight is not available

1   ASPALAHISLYSSERGLUVALALAHISARG
2   PHELYSASPLEUGLYGLUGLUASNPHELYS
3   ALALEUVALLEUILEALAPHEALAGLNTYR
4   LEUGLNGLNCYSPROPHEGLUASPHISVAL
5   LYSLEUVALASNGLUVALTHRGLUPHEALA
6   LYSTHRCYSVALALAASPGLUSERALAGLU
7   ASNCYSASPLYSSERLEUHISTHRLEUPHE
8   GLYASPLYSLEUCYSTHRVALALATHRLEU
9   ARGGLUTHRTYRGLYGLUMETALAASPCYS
10   CYSALALYSGLNGLUPROGLUARGASNGLU
11   CYSPHELEUGLNHISLYSASPASPASNPRO
12   ASNLEUPROARGLEUVALARGPROGLUVAL
13   ASPVALMETCYSTHRALAPHEHISASPASN
14   GLUGLUTHRPHELEULYSLYSTYRLEUTYR
15   GLUILEALAARGARGHISPROTYRPHETYR
16   ALAPROGLULEULEUPHEPHEALALYSARG
17   TYRLYSALAALAPHETHRGLUCYSCYSGLN
18   ALAALAASPLYSALAALACYSLEULEUPRO
19   LYSLEUASPGLULEUARGASPGLUGLYLYS
20   ALASERSERALALYSGLNARGLEULYSCYS
21   ALASERLEUGLNLYSPHEGLYGLUARGALA
22   PHELYSALATRPALAVALALAARGLEUSER
23   GLNARGPHEPROLYSALAGLUPHEALAGLU
24   VALSERLYSLEUVALTHRASPLEUTHRLYS
25   VALHISTHRGLUCYSCYSHISGLYASPLEU
26   LEUGLUCYSALAASPASPARGALAASPLEU
27   ALALYSTYRILECYSGLUASNGLNASPSER
28   ILESERSERLYSLEULYSGLUCYSCYSGLU
29   LYSPROLEULEUGLULYSSERHISCYSILE
30   ALAGLUVALGLUASNASPGLUMETPROALA
31   ASPLEUPROSERLEUALAALAASPPHEVAL
32   GLUSERLYSASPVALCYSLYSASNTYRALA
33   GLUALALYSASPVALPHELEUGLYMETPHE
34   LEUTYRGLUTYRALAARGARGHISPROASP
35   TYRSERVALVALLEULEULEUARGLEUALA
36   LYSTHRTYRGLUTHRTHRLEUGLULYSCYS
37   CYSALAALAALAASPPROHISGLUCYSTYR
38   ALALYSVALPHEASPGLUPHELYSPROLEU
39   VALGLUGLUPROGLNASNLEUILELYSGLN
40   ASNCYSGLULEUPHEGLUGLNLEUGLYGLU
41   TYRLYSPHEGLNASNALALEULEUVALARG
42   TYRTHRLYSLYSVALPROGLNVALSERTHR
43   PROTHRLEUVALGLUVALSERARGASNLEU
44   GLYLYSVALGLYSERLYSCYSCYSLYSHIS
45   PROGLUALALYSARGMETPROCYSALAGLU
46   ASPTYRLEUSERVALVALLEUASNGLNLEU
47   CYSVALLEUHISGLULYSTHRPROVALSER
48   ASPARGVALTHRLYSCYSCYSTHRGLUSER
49   LEUVALASNARGARGPROCYSPHESERALA
50   LEUGLUVALASPGLUTHRTYRVALPROLYS
51   GLUPHEASNALAGLUTHRPHETHRPHEHIS
52   ALAASPILECYSTHRLEUSERGLULYSGLU
53   GLUGLNILELYSLYSGLNTHRALALEUVAL
54   GLULEUVALLYSHISLYSPROLYSALATHR
55   LYSGLUGLNLEULYSALAVALMETASPASP
56   PHEALAALAPHEVALGLULYSCYSCYSLYS
57   ALAASPASPLYSGLUTHRCYSPHEALAGLU
58   GLUGLYLYSLYSLEUVALALAALASERGLN
59   ALAALALEUGLYLEU

Entity 2, salicylate - C7 H6 O3 - 138.121 Da.

1   SAL

Samples:

sample_1: HSA 1 mM; salicylate 0.0105 mM; NaH2PO4 0.2 M; DMF 0.2 M; H2O 90%; D2O 10%

sample_2: HSA 1 mM; salicylate 0.0118 mM; NaH2PO4 0.2 M; DMF 0.2 M; H2O 90%; D2O 10%

sample_3: HSA 1 mM; salicylate 0.0133 mM; NaH2PO4 0.2 M; Na2HPO4 0.2 M; DMF 0.2 M; H2O 90%; D2O 10%

sample_4: HSA 1 mM; salicylate 0.0146 mM; NaH2PO4 0.2 M; DMF 0.2 M; H2O 90%; D2O 10%

sample_5: HSA 1 mM; salicylate 0.0163 mM; Na2HPO4 0.2 M; DMF 0.2 M; H2O 90%; D2O 10%

sample_6: HSA 1 mM; salicylate 0.0222 mM; NaH2PO4 0.2 M; DMF 0.2 M; H2O 90%; D2O 10%

sample_conditions_1: pH: 7.4; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
NMR diffusionsample_1isotropicsample_conditions_1
NMR relaxationsample_1isotropicsample_conditions_1
NMR diffusionsample_2isotropicsample_conditions_1
NMR relaxationsample_2isotropicsample_conditions_1
NMR diffusionsample_3isotropicsample_conditions_1
NMR relaxationsample_3isotropicsample_conditions_1
NMR diffusionsample_4isotropicsample_conditions_1
NMR relaxationsample_4isotropicsample_conditions_1
NMR diffusionsample_5isotropicsample_conditions_1
NMR relaxationsample_5isotropicsample_conditions_1
NMR diffusionsample_6isotropicsample_conditions_1
NMR relaxationsample_6isotropicsample_conditions_1

Software:

not_given, not given - not given

NMR spectrometers:

  • Bruker ARX 500 MHz

Related Database Links:

BMRB 17178 17180
PDB
DBJ BAF85444 BAG37325 BAG60658
EMBL CAA23753 CAA23754 CAH18185 CAI29688
GB AAA98797 AAA98798 AAF01333 AAF69594 AAH34023
REF NP_000468 NP_001127106 XP_003265777 XP_003832390 XP_004038851
SP P02768 Q5NVH5
AlphaFold P02768 Q5NVH5