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
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Title: Solution structure of Ca-bound S100A4 in complex with non-muscle myosin IIA PubMed: 22483112
Deposition date: 2011-12-30 Original release date: 2012-04-23
Authors: Barsukov, Igor; Elliott, Paul
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).
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: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: QRELEDATETADAMNREVSS
LKNKLRRGDLPFVVPRRMA
entity_2: MACPLEKALDVMVSTFHKYS
GKEGDKFKLNKSELKELLTR
ELPSFLGKRTDEAAFQKLMS
NLDSNRDNEVDFQEYCVFLS
CIAMMCNEFFEGFPDKQPRK
K
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 914 |
| 15N chemical shifts | 204 |
| 1H chemical shifts | 1658 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
| 2 | entity_2_1 | 2 |
| 3 | entity_2_2 | 2 |
| 4 | Calcium ion | 3 |
Entities:
Entity 1, entity_1 39 residues - 4509.169 Da.
| 1 | GLN | ARG | GLU | LEU | GLU | ASP | ALA | THR | GLU | THR | ||||
| 2 | ALA | ASP | ALA | MET | ASN | ARG | GLU | VAL | SER | SER | ||||
| 3 | LEU | LYS | ASN | LYS | LEU | ARG | ARG | GLY | ASP | LEU | ||||
| 4 | PRO | PHE | VAL | VAL | PRO | ARG | ARG | MET | ALA |
Entity 2, entity_2_1 101 residues - 11745.619 Da.
| 1 | MET | ALA | CYS | PRO | LEU | GLU | LYS | ALA | LEU | ASP | ||||
| 2 | VAL | MET | VAL | SER | THR | PHE | HIS | LYS | TYR | SER | ||||
| 3 | GLY | LYS | GLU | GLY | ASP | LYS | PHE | LYS | LEU | ASN | ||||
| 4 | LYS | SER | GLU | LEU | LYS | GLU | LEU | LEU | THR | ARG | ||||
| 5 | GLU | LEU | PRO | SER | PHE | LEU | GLY | LYS | ARG | THR | ||||
| 6 | ASP | GLU | ALA | ALA | PHE | GLN | LYS | LEU | MET | SER | ||||
| 7 | ASN | LEU | ASP | SER | ASN | ARG | ASP | ASN | GLU | VAL | ||||
| 8 | ASP | PHE | GLN | GLU | TYR | CYS | VAL | PHE | LEU | SER | ||||
| 9 | CYS | ILE | ALA | MET | MET | CYS | ASN | GLU | PHE | PHE | ||||
| 10 | GLU | GLY | PHE | PRO | ASP | LYS | GLN | PRO | ARG | LYS | ||||
| 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:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D 1H-13C NOESY aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aromatic | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H filtered NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H filtered TOCSY | sample_1 | isotropic | sample_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, . - 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 |
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