BMRB Entry 16764

Name: HALOTHANE BINDS TO DRUGGABLE SITES IN CALCIUM-CALMODULIN: Solution Structure of halothane-CaM N-terminal domain
Published: 2012-08-03

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PDB ID: 2kug
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR16764
MolProbity Validation Chart

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

HALOTHANE BINDS TO DRUGGABLE SITES IN CALCIUM-CALMODULIN: Solution Structure of halothane-CaM N-terminal domain

Deposition date:

2010-03-04

Original release date:

2012-08-03

Authors:

Juranic, N.; Macura, S.; Simeonov, M.; Jones, K.; Penheiter, A.; Hock, T; Streiff, J

Citation:

Citation: Juranic, N.; Macura, S.; Simeonov, M.; Jones, K.; Penheiter, A.; Hock, T; Streiff, J. "Halothane Binds to Druggable Sites in [Ca2+]4-CaM, but Does Not Inhibit [Ca2+]4-CaM Activation of Kinase" .

Assembly members:

Assembly members:
CALMODULIN, polymer, 150 residues, 8454.412 Da.
CA, non-polymer, 40.078 Da.
HAL, non-polymer, 476.459 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 Vector: Pet 15b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
CALMODULIN: ADQLTEEQIAEFKEAFSLFD KDGDGTITTKELGTVMRSLG QNPTEAELQDMINEVDADGN GTIDFPEFLTMMARKMKDTD SEEEIREAFRVFDKDGNGYI SAAELRHVMTNLGEKLTDEE VDEMIREADIDGDGQVNYEE FVQMMTAKXX

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	621
15N chemical shifts	158
1H chemical shifts	1022

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	CALMODULIN	1
2	CALCIUM ION_1	2
3	CALCIUM ION_2	2
4	Halothane_1	3
5	Halothane_2	3

Entities:

Entity 1, CALMODULIN 150 residues - 8454.412 Da.

1	ALA	ASP	GLN	LEU	THR	GLU	GLU	GLN	ILE	ALA
2	GLU	PHE	LYS	GLU	ALA	PHE	SER	LEU	PHE	ASP
3	LYS	ASP	GLY	ASP	GLY	THR	ILE	THR	THR	LYS
4	GLU	LEU	GLY	THR	VAL	MET	ARG	SER	LEU	GLY
5	GLN	ASN	PRO	THR	GLU	ALA	GLU	LEU	GLN	ASP
6	MET	ILE	ASN	GLU	VAL	ASP	ALA	ASP	GLY	ASN
7	GLY	THR	ILE	ASP	PHE	PRO	GLU	PHE	LEU	THR
8	MET	MET	ALA	ARG	LYS	MET	LYS	ASP	THR	ASP
9	SER	GLU	GLU	GLU	ILE	ARG	GLU	ALA	PHE	ARG
10	VAL	PHE	ASP	LYS	ASP	GLY	ASN	GLY	TYR	ILE
11	SER	ALA	ALA	GLU	LEU	ARG	HIS	VAL	MET	THR
12	ASN	LEU	GLY	GLU	LYS	LEU	THR	ASP	GLU	GLU
13	VAL	ASP	GLU	MET	ILE	ARG	GLU	ALA	ASP	ILE
14	ASP	GLY	ASP	GLY	GLN	VAL	ASN	TYR	GLU	GLU
15	PHE	VAL	GLN	MET	MET	THR	ALA	LYS	HAL	HAL

Entity 2, CALCIUM ION_1 - Ca - 40.078 Da.

1

CA

Entity 3, Halothane_1 - C23 H29 N2 O7 P - 476.459 Da.

1

HAL

Samples:

sample_1: CALMODULIN, [U-99% 13C; U-99% 15N], 2 mM; Halothane 20 mM; KCl 100 mM; MOPS 50 mM; CaCl2 20 mM; MgCl2 5 mM; EDTA 1 mM; H2O 95%; D2O 5%

sample_2: CALMODULIN, [U-99% 15N], 2 mM; Halothane 20 mM; KCl 100 mM; MOPS 50 mM; CaCl2 20 mM; MgCl2 5 mM; EDTA 1 mM; H2O 95%; D2O 5%

sample_conditions_1: ionic strength: 0.1 M; pH: 7.2; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HNCA	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 HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1
3D HNHA	sample_2	isotropic	sample_conditions_1
3D HCCH-COSY	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOE	sample_2	isotropic	sample_conditions_1

Software:

X-PLOR vMSI XPLOR 3.843, Brunger - geometry optimization

NMR spectrometers:

Bruker Avance 700 MHz
Bruker Avance 500 MHz

Related Database Links:

BMRB	15184 15185 15186 15187 15188 15191 15470 15624 15650 15852 1634 16418 16465 1648 17264 17360 17771 17807 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
DBJ	BAA08302 BAA11896 BAA19786 BAA19787 BAA19788
EMBL	CAA10601 CAA32050 CAA32062 CAA32119 CAA32120
GB	AAA35635 AAA35641 AAA37365 AAA40862 AAA40863
PIR	JC1305 MCON
PRF	0409298A 0608335A
REF	NP_001008160 NP_001009759 NP_001027633 NP_001039714 NP_001040234
SP	O02367 O16305 O96081 P02594 P05932
TPG	DAA13808 DAA18029 DAA19590 DAA24777 DAA24988
AlphaFold	O02367 O16305 O96081 P02594 P05932 O02367 O16305 O96081 P02594 P05932

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

1	ALA	ASP	GLN	LEU	THR	GLU	GLU	GLN	ILE	ALA
2	GLU	PHE	LYS	GLU	ALA	PHE	SER	LEU	PHE	ASP
3	LYS	ASP	GLY	ASP	GLY	THR	ILE	THR	THR	LYS
4	GLU	LEU	GLY	THR	VAL	MET	ARG	SER	LEU	GLY
5	GLN	ASN	PRO	THR	GLU	ALA	GLU	LEU	GLN	ASP
6	MET	ILE	ASN	GLU	VAL	ASP	ALA	ASP	GLY	ASN
7	GLY	THR	ILE	ASP	PHE	PRO	GLU	PHE	LEU	THR
8	MET	MET	ALA	ARG	LYS	MET	LYS	ASP	THR	ASP
9	SER	GLU	GLU	GLU	ILE	ARG	GLU	ALA	PHE	ARG
10	VAL	PHE	ASP	LYS	ASP	GLY	ASN	GLY	TYR	ILE
11	SER	ALA	ALA	GLU	LEU	ARG	HIS	VAL	MET	THR
12	ASN	LEU	GLY	GLU	LYS	LEU	THR	ASP	GLU	GLU
13	VAL	ASP	GLU	MET	ILE	ARG	GLU	ALA	ASP	ILE
14	ASP	GLY	ASP	GLY	GLN	VAL	ASN	TYR	GLU	GLU
15	PHE	VAL	GLN	MET	MET	THR	ALA	LYS	HAL	HAL

1	ALA	ASP	GLN	LEU	THR	GLU	GLU	GLN	ILE	ALA
2	GLU	PHE	LYS	GLU	ALA	PHE	SER	LEU	PHE	ASP
3	LYS	ASP	GLY	ASP	GLY	THR	ILE	THR	THR	LYS
4	GLU	LEU	GLY	THR	VAL	MET	ARG	SER	LEU	GLY
5	GLN	ASN	PRO	THR	GLU	ALA	GLU	LEU	GLN	ASP
6	MET	ILE	ASN	GLU	VAL	ASP	ALA	ASP	GLY	ASN
7	GLY	THR	ILE	ASP	PHE	PRO	GLU	PHE	LEU	THR
8	MET	MET	ALA	ARG	LYS	MET	LYS	ASP	THR	ASP
9	SER	GLU	GLU	GLU	ILE	ARG	GLU	ALA	PHE	ARG
10	VAL	PHE	ASP	LYS	ASP	GLY	ASN	GLY	TYR	ILE
11	SER	ALA	ALA	GLU	LEU	ARG	HIS	VAL	MET	THR
12	ASN	LEU	GLY	GLU	LYS	LEU	THR	ASP	GLU	GLU
13	VAL	ASP	GLU	MET	ILE	ARG	GLU	ALA	ASP	ILE
14	ASP	GLY	ASP	GLY	GLN	VAL	ASN	TYR	GLU	GLU
15	PHE	VAL	GLN	MET	MET	THR	ALA	LYS	HAL	HAL

1	ALA	ASP	GLN	LEU	THR	GLU	GLU	GLN	ILE	ALA
2	GLU	PHE	LYS	GLU	ALA	PHE	SER	LEU	PHE	ASP
3	LYS	ASP	GLY	ASP	GLY	THR	ILE	THR	THR	LYS
4	GLU	LEU	GLY	THR	VAL	MET	ARG	SER	LEU	GLY
5	GLN	ASN	PRO	THR	GLU	ALA	GLU	LEU	GLN	ASP
6	MET	ILE	ASN	GLU	VAL	ASP	ALA	ASP	GLY	ASN
7	GLY	THR	ILE	ASP	PHE	PRO	GLU	PHE	LEU	THR
8	MET	MET	ALA	ARG	LYS	MET	LYS	ASP	THR	ASP
9	SER	GLU	GLU	GLU	ILE	ARG	GLU	ALA	PHE	ARG
10	VAL	PHE	ASP	LYS	ASP	GLY	ASN	GLY	TYR	ILE
11	SER	ALA	ALA	GLU	LEU	ARG	HIS	VAL	MET	THR
12	ASN	LEU	GLY	GLU	LYS	LEU	THR	ASP	GLU	GLU
13	VAL	ASP	GLU	MET	ILE	ARG	GLU	ALA	ASP	ILE
14	ASP	GLY	ASP	GLY	GLN	VAL	ASN	TYR	GLU	GLU
15	PHE	VAL	GLN	MET	MET	THR	ALA	LYS	HAL	HAL