BMRB Entry 27261

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR27261

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Title:
Isoleucine d1 methyl assignments for human adenosine receptor A2A with antagonist ZM241385
Deposition date:
2017-09-21
Original release date:
2017-09-28
Authors:
Dikiy, Igor; Clark, Lindsay; Rosenbaum, Daniel; Gardner, Kevin
Citation:

Citation: Clark, Lindsay; Dikiy, Igor; Chapman, Karen; Rodstrom, Karin; Aramini, James; LeVine, Michael; Khelashvili, George; Rasmussen, Soren; Gardner, Kevin; Rosenbaum, Daniel. "Ligand modulation of sidechain dynamics in a wild-type human GPCR"  Elife 6, e28505-e28505 (2017).
PubMed: 28984574

Assembly members:

Assembly members:
A2A, polymer, 349 residues, Formula weight is not available
4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol, non-polymer, 337.336 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: recombinant technology   Host organism: Pichia pastoris   Vector: pPICZ

Entity Sequences (FASTA):

Entity Sequences (FASTA):
A2A: GTWSHPQFEKPIMGSSVYIT VELAIAVLAILGNVLVCWAV WLNSNLQNVTNYFVVSLAAA DIAVGVLAIPFAITISTGFC AACHGCLFIACFVLVLTQSS IFSLLAIAIDRYIAIRIPLR YNGLVTGTRAKGIIAICWVL SFAIGLTPMLGWNNCGQPKE GKQHSQGCGEGQVACLFEDV VPMNYMVYFNFFACVLVPLL LMLGVYLRIFLAARRQLKQM ESQPLPGERARSTLQKEVHA AKSLAIIVGLFALCWLPLHI INCFTFFCPDCSHAPLWLMY LAIVLSHTNSVVNPFIYAYR IREFRQTFRKIIRSHVLRQQ EPFKAHHHHHHHHHHGSEDQ VDPRLIDGK

Data sets:
Data typeCount
13C chemical shifts5
1H chemical shifts15

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1A2A1
2ZM2

Entities:

Entity 1, A2A 349 residues - Formula weight is not available

1   GLYTHRTRPSERHISPROGLNPHEGLULYS
2   PROILEMETGLYSERSERVALTYRILETHR
3   VALGLULEUALAILEALAVALLEUALAILE
4   LEUGLYASNVALLEUVALCYSTRPALAVAL
5   TRPLEUASNSERASNLEUGLNASNVALTHR
6   ASNTYRPHEVALVALSERLEUALAALAALA
7   ASPILEALAVALGLYVALLEUALAILEPRO
8   PHEALAILETHRILESERTHRGLYPHECYS
9   ALAALACYSHISGLYCYSLEUPHEILEALA
10   CYSPHEVALLEUVALLEUTHRGLNSERSER
11   ILEPHESERLEULEUALAILEALAILEASP
12   ARGTYRILEALAILEARGILEPROLEUARG
13   TYRASNGLYLEUVALTHRGLYTHRARGALA
14   LYSGLYILEILEALAILECYSTRPVALLEU
15   SERPHEALAILEGLYLEUTHRPROMETLEU
16   GLYTRPASNASNCYSGLYGLNPROLYSGLU
17   GLYLYSGLNHISSERGLNGLYCYSGLYGLU
18   GLYGLNVALALACYSLEUPHEGLUASPVAL
19   VALPROMETASNTYRMETVALTYRPHEASN
20   PHEPHEALACYSVALLEUVALPROLEULEU
21   LEUMETLEUGLYVALTYRLEUARGILEPHE
22   LEUALAALAARGARGGLNLEULYSGLNMET
23   GLUSERGLNPROLEUPROGLYGLUARGALA
24   ARGSERTHRLEUGLNLYSGLUVALHISALA
25   ALALYSSERLEUALAILEILEVALGLYLEU
26   PHEALALEUCYSTRPLEUPROLEUHISILE
27   ILEASNCYSPHETHRPHEPHECYSPROASP
28   CYSSERHISALAPROLEUTRPLEUMETTYR
29   LEUALAILEVALLEUSERHISTHRASNSER
30   VALVALASNPROPHEILETYRALATYRARG
31   ILEARGGLUPHEARGGLNTHRPHEARGLYS
32   ILEILEARGSERHISVALLEUARGGLNGLN
33   GLUPROPHELYSALAHISHISHISHISHIS
34   HISHISHISHISHISGLYSERGLUASPGLN
35   VALASPPROARGLEUILEASPGLYLYS

Entity 2, ZM - C16 H15 N7 O2 - 337.336 Da.

1   ZMA

Samples:

sample_1: A2A, [U-2H],[d1-methyl-13C,1H-Ile], 100 uM; ZM241385 100 uM; DDM, [acyl-chain-2H], 0.5%; HEPES 20 mM

sample_conditions_1: ionic strength: 0.1 M; pH: 7.4; pressure: 1 atm; temperature: 303 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-13C HMQCsample_1isotropicsample_conditions_1

Software:

NMRView v9, Johnson, One Moon Scientific - data analysis, peak picking

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

TOPSPIN v3.5pl5, Bruker Biospin - collection

NMR spectrometers:

  • Bruker Avance 800 MHz

Related Database Links:

UNP P29274
AlphaFold B2R7E0