BMRB Entry 31122

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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/BMR31122
MolProbity Validation Chart

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Title:
Solution NMR structure of pro-IL-18
Deposition date:
2023-10-26
Original release date:
2024-05-21
Authors:
Bonin, J.; Aramini, J.; Kay, L.
Citation:

Citation: Dong, Y.; Bonin, J.; Devant, P.; Liang, Z.; Sever, A.; Mintseris, J.; Aramini, J.; Gygi, S.; Kagan, J.; Kay, L.; Wu, H.. "Molecular mechanisms for conformational transitions in caspase-1-mediated IL-18 maturation"  .

Assembly members:

Assembly members:
entity_1, polymer, 193 residues, 22350.225 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: Escherichia coli

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: MAAEPVEDNCINFVAMKFID NTLYFIAEDDENLESDYFGK LESKLSVIRNLNDQVLFIDQ GNRPLFEDMTDSDCRDNAPR TIFIISMYKDSQPRGMAVTI SVKCEKISTLSCENKIISFK EMNPPDNIKDTKSDIIFFQR SVPGHDNKMQFESSSYEGYF LACEKERDLFKLILKKEDEL GDRSIMFTVQNED

Data sets:
Data typeCount
13C chemical shifts901
15N chemical shifts203
1H chemical shifts1380

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 193 residues - 22350.225 Da.

1   METALAALAGLUPROVALGLUASPASNCYS
2   ILEASNPHEVALALAMETLYSPHEILEASP
3   ASNTHRLEUTYRPHEILEALAGLUASPASP
4   GLUASNLEUGLUSERASPTYRPHEGLYLYS
5   LEUGLUSERLYSLEUSERVALILEARGASN
6   LEUASNASPGLNVALLEUPHEILEASPGLN
7   GLYASNARGPROLEUPHEGLUASPMETTHR
8   ASPSERASPCYSARGASPASNALAPROARG
9   THRILEPHEILEILESERMETTYRLYSASP
10   SERGLNPROARGGLYMETALAVALTHRILE
11   SERVALLYSCYSGLULYSILESERTHRLEU
12   SERCYSGLUASNLYSILEILESERPHELYS
13   GLUMETASNPROPROASPASNILELYSASP
14   THRLYSSERASPILEILEPHEPHEGLNARG
15   SERVALPROGLYHISASPASNLYSMETGLN
16   PHEGLUSERSERSERTYRGLUGLYTYRPHE
17   LEUALACYSGLULYSGLUARGASPLEUPHE
18   LYSLEUILELEULYSLYSGLUASPGLULEU
19   GLYASPARGSERILEMETPHETHRVALGLN
20   ASNGLUASP

Samples:

sample_1: pro-interleukin-18, [U-13C; U-15N], 0.5 mM; MES 20 mM; potassium chloride 50 mM; DTT 10 mM

sample_2: pro-interleukin-18, [U-13C; U-15N], 0.5 mM; MES 20 mM; potassium chloride 50 mM; DTT 10 mM

sample_3: pro-interleukin-18, [5% U-13C; U-15N], 0.5 mM; MES 20 mM; potassium chloride 50 mM; DTT 10 mM

sample_conditions_1: ionic strength: 50 mM; pH: 6.5; pressure: 1 atm; temperature: 298.1 K

sample_conditions_2: ionic strength: 50 mM; pH: 6.1 pD; pressure: 1 atm; temperature: 298.1 K

Experiments:

NameSampleSample stateSample conditions
3D HCH NOESYsample_2isotropicsample_conditions_2
3D HNH NOESYsample_1isotropicsample_conditions_1
3D NNH NOESYsample_1isotropicsample_conditions_1
2D NH HSQCsample_1isotropicsample_conditions_1
2D CH HSQCsample_2isotropicsample_conditions_2
3D HNCOsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HNNsample_1isotropicsample_conditions_1
3D C(CO)NH TOCSYsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D H(CCO)NH TOCSYsample_1isotropicsample_conditions_1
3D C(CA)NH TOCSYsample_1isotropicsample_conditions_1
2D CB(CGCD)HDsample_2isotropicsample_conditions_2
2D CB(CGCDCE)HEsample_2isotropicsample_conditions_2
2D CBCG(CE)HEsample_2isotropicsample_conditions_2
2D CH CT-HSQCsample_3isotropicsample_conditions_1

Software:

I-PINE, Lee, Bahrami, Dashti, Eghbalnia, Tonelli, Westler and Markley - chemical shift assignment

CYANA v3.98.15, Herrmann, Guntert and Wuthrich - structure calculation

Rosetta v3, Leaver-Fay et al. - refinement

NMRFAM-SPARKY, Lee, Tonelli and Markley - peak picking

NMR spectrometers:

  • Bruker AVANCE III HD 800 MHz
  • Bruker AVANCE III HD 600 MHz
  • Bruker AVANCE NEO 1000 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks