BMRB Entry 18169

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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/BMR18169
MolProbity Validation Chart

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Title:
Solution structure of Ca-bound S100A4 in complex with non-muscle myosin IIA
Deposition date:
2011-12-30
Original release date:
2012-04-23
Authors:
Barsukov, Igor; Elliott, Paul
Citation:

Citation: Elliott, Paul; Irvine, Andrew; Jung, Hyun; Tozawa, Kaeko; Pastok, Martyna; Picone, Remigio; Badyal, Sandip; Basran, Jaswir; Rudland, Philip; Barraclough, Roger; Lian, Lu-Yun; Bagshaw, Clive; Kriajevska, Marina; Barsukov, Igor. "Asymmetric Mode of Ca(2+)-S100A4 Interaction with Nonmuscle Myosin IIA Generates Nanomolar Affinity Required for Filament Remodeling"  Structure 20, 654-666 (2012).
PubMed: 22483112

Assembly members:

Assembly members:
entity_1, polymer, 39 residues, 4509.169 Da.
entity_2, polymer, 101 residues, 11745.619 Da.
CA, non-polymer, 40.078 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: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: QRELEDATETADAMNREVSS LKNKLRRGDLPFVVPRRMA
entity_2: MACPLEKALDVMVSTFHKYS GKEGDKFKLNKSELKELLTR ELPSFLGKRTDEAAFQKLMS NLDSNRDNEVDFQEYCVFLS CIAMMCNEFFEGFPDKQPRK K

Data sets:
Data typeCount
13C chemical shifts914
15N chemical shifts204
1H chemical shifts1658

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_2_12
3entity_2_22
4Calcium ion3

Entities:

Entity 1, entity_1 39 residues - 4509.169 Da.

1   GLNARGGLULEUGLUASPALATHRGLUTHR
2   ALAASPALAMETASNARGGLUVALSERSER
3   LEULYSASNLYSLEUARGARGGLYASPLEU
4   PROPHEVALVALPROARGARGMETALA

Entity 2, entity_2_1 101 residues - 11745.619 Da.

1   METALACYSPROLEUGLULYSALALEUASP
2   VALMETVALSERTHRPHEHISLYSTYRSER
3   GLYLYSGLUGLYASPLYSPHELYSLEUASN
4   LYSSERGLULEULYSGLULEULEUTHRARG
5   GLULEUPROSERPHELEUGLYLYSARGTHR
6   ASPGLUALAALAPHEGLNLYSLEUMETSER
7   ASNLEUASPSERASNARGASPASNGLUVAL
8   ASPPHEGLNGLUTYRCYSVALPHELEUSER
9   CYSILEALAMETMETCYSASNGLUPHEPHE
10   GLUGLYPHEPROASPLYSGLNPROARGLYS
11   LYS

Entity 3, Calcium ion - Ca - 40.078 Da.

1   CA

Samples:

sample_1: entity_1 0.5 mM; entity_2, [U-100% 13C; U-100% 15N], 1 mM; CALCIUM ION 5 mM; MES 20 mM; sodium chloride 20 mM; TCEP 4 mM; H2O 95%; D2O 5%

sample_conditions_1: ionic strength: 0.02 M; pH: 6.1; pressure: 1 atm; temperature: 313 K

Experiments:

NameSampleSample stateSample conditions
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1
2D 1H-1H filtered NOESYsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
2D 1H-1H filtered TOCSYsample_1isotropicsample_conditions_1

Software:

CCPN_Analysi v2.1, CCPN - chemical shift assignment

TOPSPIN v2.1, Bruker Biospin - processing

CNS v1.1, Brunger, Adams, Clore, Gros, Nilges and Read - refinement, structure solution

ARIA v1.2, Linge, O'Donoghue and Nilges - structure solution

ProcheckNMR, Laskowski and MacArthur - geometry optimization

NMR spectrometers:

  • Bruker Avance 600 MHz
  • Bruker Avance 800 MHz

Related Database Links:

PDB
DBJ BAC85130 BAD52439 BAG06729 BAG10214 BAF84772 BAG74210
EMBL CAG30412 CAJ31056 CAK54557 CAK54856 CAA79474 CAA83880 CAG29341
GB AAA36349 AAC19403 AAI50170 AAI50171 ADK09905 AAA51920 AAH00838 AAH16300 AAV74399 AAX29777
REF NP_001104237 NP_001179691 NP_002464 XP_001083662 XP_001376000 NP_001239534 NP_002952 NP_062427 XP_001110635 XP_001110673
SP P35579 Q258K2 P26447
TPG DAA29476
BMRB 4892
AlphaFold P35579 Q258K2 P26447

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