BMRB Entry 17807

Name: Solution structure of Ca2+/calmodulin complexed with a peptide representing the calmodulin-binding domain of L-selectin
Published: 2012-06-11

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PDB ID: 2lgf
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR17807
MolProbity Validation Chart

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Solution structure of Ca2+/calmodulin complexed with a peptide representing the calmodulin-binding domain of L-selectin PubMed: 22711531

Deposition date: 2011-07-25 Original release date: 2012-06-11

Authors: Gifford, Jessica; Ishida, Hiroaki; Vogel, Hans

Citation: Gifford, Jessica; Ishida, Hiroaki; Vogel, Hans. "Structural Insights into Calmodulin-regulated L-selectin Ectodomain Shedding." J. Biol. Chem. 287, 26513-26527 (2012).

Assembly members:
Calmodulin, polymer, 147 residues, 16535.299 Da.
L-selectin binding domain peptide, polymer, 15 residues, 1834.365 Da.
CA, non-polymer, 40.078 Da.

Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli

Experimental source: Production method: recombinant technology Host organism: Escherichia coli

Entity Sequences (FASTA):
Calmodulin: DQLTEEQIAEFKEAFSLFDK DGDGTITTKELGTVMRSLGQ NPTEAELQDMINEVDADGNG TIDFPEFLTMMARKMKDTDS EEEIREAFRVFDKDGNGYIS AAELRHVMTNLGEKLTDEEV DEMIREADIDGDGQVNYEEF VQMMTAK
L-selectin binding domain peptide: AFIIWLARRLKKGKK

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	438
15N chemical shifts	144
1H chemical shifts	287

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Entity Assembly ID	Entity Name	Entity ID
1	Calmodulin	1
2	L-selectin binding domain peptide	2
3	CALCIUM ION_1	3
4	CALCIUM ION_2	3
5	CALCIUM ION_3	3
6	CALCIUM ION_4	3

Samples:

sample_1: Calmodulin, [U-13C; U-15N], 0.5 – 0.8 mM; L-selectin binding domain peptide0.5 – 0.8 mM; CALCIUM ION 4 mM; DSS 0.5 mM; potassium chloride 100 mM; sodium azide 0.03%; Bis-Tris 20 mM; H2O 90%; D2O 10%

sample_2: Calmodulin, [U-2H; U-15N], 0.5 – 0.8 mM; L-selectin binding domain peptide0.5 – 0.8 mM; CALCIUM ION 4 mM; DSS 0.5 mM; potassium chloride 100 mM; sodium azide 0.03%; Bis-Tris 20 mM; H2O 90%; D2O 10%

sample_3: Calmodulin, [1H/13C-methyl Met; U-2H; U-15N], 0.5 – 0.8 mM; L-selectin binding domain peptide0.5 – 0.8 mM; CALCIUM ION 4 mM; DSS 0.5 mM; potassium chloride 100 mM; sodium azide 0.03%; Bis-Tris 20 mM; D2O 100%

sample_4: Calmodulin, [U-13C; U-15N], 0.5 – 0.8 mM; L-selectin binding domain peptide0.5 – 0.8 mM; CALCIUM ION 4 mM; DSS 0.5 mM; potassium chloride 300 mM; sodium azide 0.03%; Bis-Tris 20 mM; H2O 90%; D2O 10%

sample_5: Calmodulin, [U-13C; U-15N], 0.5 – 0.8 mM; L-selectin binding domain peptide0.5 – 0.8 mM; CALCIUM ION 4 mM; DSS 0.5 mM; potassium chloride 300 mM; sodium azide 0.03%; Bis-Tris 20 mM; Pf1 phage 16 w/v; D2O 10%; H2O 90%

sample_conditions_1: ionic strength: 0.1 M; pH: 6.8; pressure: 1 atm; temperature: 303 K

sample_conditions_2: ionic strength: 0.3 M; pH: 6.8; pressure: 1 atm; temperature: 303 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_3	isotropic	sample_conditions_1
2D 1H-1H COSY	sample_2	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D HBHA(CO)NH	sample_1	isotropic	sample_conditions_1
3D H(CCO)NH	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_3	isotropic	sample_conditions_1
3D HN(CA)CO	sample_1	isotropic	sample_conditions_1
2D HMBC	sample_1	isotropic	sample_conditions_1
3D LRCH	sample_1	isotropic	sample_conditions_1
F2-filtered 2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_1
2D 1H-15N IPAP HSQC	sample_4	isotropic	sample_conditions_2
2D 1H-15N IPAP HSQC	sample_5	isotropic	sample_conditions_2

Related Database Links:

BMRB	15184 15185 15186 15187 15188 15191 15470 15624 15650 15852 1634 16418 16465 1648 16764 17264 17360 17771 18027 18028 18556 19036 19238 19586 19604 25253 25257 26503 26626 26627 4056 4270 4284 4310
PDB	1A29 1CFC 1CFD 1CFF 1CKK 1CLL 1CM1 1CM4 1CTR 1DMO 1G4Y 1IQ5 1IWQ 1K90 1K93 1L7Z 1LIN 1LVC 1MUX 1MXE 1NWD 1OOJ 1PRW 1QIV 1QIW 1QX5 1S26 1SK6 1SY9 1UP5 1WRZ 1X02 1XA5 1XFU 1XFV 1XFW 1XFY 1XFZ 1Y0V 1YR5 2BBM 2BBN 2BCX 2BKH 2BKI 2DFS 2F2O 2F2P 2F3Y 2F3Z 2FOT 2HQW 2JZI 2K0E 2K0F 2K0J 2K61 2KDU 2KNE 2L53 2L7L 2LGF 2LL6 2LL7 2LV6 2M0J 2M0K 2M55 2MG5 2MGU 2O5G 2O60 2R28 2V01 2V02 2VAS 2VAY 2VB6 2W73 2WEL 2X0G 2X51 2Y4V 2YGG 3BXK 3BXL 3BYA 3CLN 3DVE 3DVJ 3DVK 3DVM 3EK4 3EK7 3EK8 3EKH 3EVU 3EVV 3EWT 3EWV 3G43 3GN4 3GOF 3HR4 3IF7 3J41 3L9I 3O77 3O78 3OXQ 3SG2 3SG3 3SG4 3SG5 3SG6 3SG7 3SJQ 3SUI 3U0K 3WFN 4ANJ 4BW7 4BW8 4BYF 4CLN 4DBP 4DBQ 4DCK 4DJC 4E50 4EHQ 4G27 4G28 4HEX 4IK1 4IK3 4IK4 4IK5 4IK8 4IK9 4J9Y 4J9Z 4JPZ 4JQ0 4L79 4LZX 4M1L 4PJJ 4Q5U 4QNH 4R8G 4UMO 4UPU 4V0C 2LGF
DBJ	BAA08302 BAA11896 BAA19786 BAA19787 BAA19788 BAA01613 BAF46391 BAG35555 BAG60862 BAI47122
EMBL	CAA10601 CAA32050 CAA32062 CAA32119 CAA32120 CAA34203 CAA34275 CAB43536 CAB55488
GB	AAA35635 AAA35641 AAA37365 AAA40862 AAA40863 AAA67896 AAB18246 AAB18247 AAB18248 AAB40903
PIR	JC1305 MCON
PRF	0409298A 0608335A 1516348A
REF	NP_001008160 NP_001009759 NP_001027633 NP_001039714 NP_001040234 NP_000646 NP_001009074 NP_001036228 NP_001075821 NP_001082779
SP	O02367 O16305 O96081 P02594 P05932 P14151 P30836 Q28768 Q95198 Q95235
TPG	DAA13808 DAA18029 DAA19590 DAA24777 DAA24988

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Biological Magnetic Resonance Data Bank

BMRB Entry 17807

Title: Solution structure of Ca2+/calmodulin complexed with a peptide representing the calmodulin-binding domain of L-selectin PubMed: 22711531

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