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BMRB: 25588

2N27

Direct attack of vanilloids on the regulation of the pain receptor TRPV1

Authors

Hetenyi, A., Nemeth, L., Weber, E., Szakonyi, G., Winter, Z., Josvay, K., Olah, Z., Martinek, T.A.

Assembly

High-affinity calmodulin complexes with vanilloid ligands of TRPV1

Entity

1. Calmodulin (polymer, Thiol state: not present), 148 monomers, 16706.21 Da Detail

ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMMTAK

2. High-affinity calmodulin complexes with vanilloid ligands of TRPV1, entity CA (non-polymer), 40.078 × 4 Da
3. High-affinity calmodulin complexes with vanilloid ligands of TRPV1, entity 4DY (non-polymer), 305.412 Da

Total weight

17171.936 Da

Max. entity weight

16706.21 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

molecular dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 100.0 %, Completeness: 72.7 %, Completeness (bb): 96.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	72.7 % (1214 of 1670)	67.6 % (586 of 867)	74.9 % (483 of 645)	91.8 % (145 of 158)
Backbone	96.4 % (852 of 884)	96.4 % (294 of 305)	95.4 % (413 of 433)	99.3 % (145 of 146)
Sidechain	52.4 % (484 of 923)	52.0 % (292 of 562)	55.0 % (192 of 349)	0.0 % (0 of 12)
Aromatic	6.0 % (6 of 100)	12.0 % (6 of 50)	0.0 % (0 of 50)
Methyl	76.8 % (109 of 142)	80.3 % (57 of 71)	73.2 % (52 of 71)

1. Calmodulin

ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMMTAK

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Calmodulin	[U-98% 13C; U-98% 15N]		60 uM
2	CaCl2	natural abundance		30 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0

#	Name	Isotope labeling	Concentration
3	Calmodulin	[U-98% 13C; U-98% 15N]	60 uM
4	capsaicin	natural abundance	300 uM
5	CaCl2	natural abundance	30 mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0

#	Name	Isotope labeling	Concentration
6	Calmodulin	[U-98% 13C; U-98% 15N]	60 uM
7	resiniferatoxin	natural abundance	180 uM
8	CaCl2	natural abundance	30 mM

Chem. Shift Complete2

Sequence coverage: 100.0 %, Completeness: 74.4 %, Completeness (bb): 97.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	74.4 % (2484 of 3340)	69.4 % (1203 of 1734)	76.4 % (986 of 1290)	93.4 % (295 of 316)
Backbone	97.2 % (1719 of 1768)	96.7 % (590 of 610)	96.9 % (839 of 866)	99.3 % (290 of 292)
Sidechain	55.2 % (1019 of 1846)	54.5 % (613 of 1124)	57.4 % (401 of 698)	20.8 % (5 of 24)
Aromatic	12.0 % (24 of 200)	22.0 % (22 of 100)	2.0 % (2 of 100)
Methyl	76.1 % (216 of 284)	80.3 % (114 of 142)	71.8 % (102 of 142)

1. Calmodulin

ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMMTAK

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Calmodulin	[U-98% 13C; U-98% 15N]		60 uM
2	CaCl2	natural abundance		30 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0

#	Name	Isotope labeling	Concentration
3	Calmodulin	[U-98% 13C; U-98% 15N]	60 uM
4	capsaicin	natural abundance	300 uM
5	CaCl2	natural abundance	30 mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0

#	Name	Isotope labeling	Concentration
6	Calmodulin	[U-98% 13C; U-98% 15N]	60 uM
7	resiniferatoxin	natural abundance	180 uM
8	CaCl2	natural abundance	30 mM

Chem. Shift Complete3

Sequence coverage: 98.6 %, Completeness: 70.2 %, Completeness (bb): 92.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	70.2 % (3516 of 5010)	66.2 % (1722 of 2601)	70.3 % (1361 of 1935)	91.4 % (433 of 474)
Backbone	92.2 % (2446 of 2652)	93.0 % (851 of 915)	90.1 % (1170 of 1299)	97.0 % (425 of 438)
Sidechain	51.3 % (1421 of 2769)	51.7 % (871 of 1686)	51.8 % (542 of 1047)	22.2 % (8 of 36)
Aromatic	14.7 % (44 of 300)	22.7 % (34 of 150)	6.7 % (10 of 150)
Methyl	64.3 % (274 of 426)	67.6 % (144 of 213)	61.0 % (130 of 213)

1. Calmodulin

ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMMTAK

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	Calmodulin	[U-98% 13C; U-98% 15N]		60 uM
2	CaCl2	natural abundance		30 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0

#	Name	Isotope labeling	Concentration
3	Calmodulin	[U-98% 13C; U-98% 15N]	60 uM
4	capsaicin	natural abundance	300 uM
5	CaCl2	natural abundance	30 mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303 K, pH 7.0

#	Name	Isotope labeling	Concentration
6	Calmodulin	[U-98% 13C; U-98% 15N]	60 uM
7	resiniferatoxin	natural abundance	180 uM
8	CaCl2	natural abundance	30 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 2.77 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 2.77 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.03 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 1.87 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2N27, Strand ID: A Detail

Release date

2016-06-29

Citation

Competitive inhibition of TRPV1 - calmodulin interaction by vanilloids
Hetenyi, A., Nemeth, L., Weber, E., Szakonyi, G., Winter, Z., Josvay, K., Olah, Z., Martinek, T.A.
FEBS Lett. (2016), 590, 2768-2775, PubMed 27339229 , DOI 10.1002/1873-3468.12267 , Abstract

Related entities 1. Calmodulin, : 1 : 111 : 6 : 3 : 178 entities Detail

Interaction partners 1. Calmodulin, : 1 interactors Detail

More details for 1 interactors identified by 1 citations