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BMRB: 17478

2L9M

Structure of cIAP1 CARD

Authors

Hinds, M.G., Rautureau, G.J. P., Day, C.L.

Assembly

cIAP1 CARD

Entity

1. cIAP1 CARD (polymer, Thiol state: not present), 132 monomers, 15127.23 Da Detail

GSHMLNAEDE KREEEKEKQA EEMASDDLSL IRKNRMALFQ QLTCVLPILD NLLKANVINK QEHDIIKQKT QIPLQARELI DTILVKGNAA ANIFKNCLKE IDSTLYKNLF VDKNMKYIPT EDVSGLSLEE QL

Formula weight

15127.23 Da

Source organism

Exptl. method

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 34.5 %, Completeness (bb): 54.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	34.5 % (551 of 1595)	26.0 % (218 of 840)	30.9 % (188 of 608)	98.6 % (145 of 147)
Backbone	54.3 % (427 of 786)	51.9 % (137 of 264)	41.5 % (163 of 393)	98.4 % (127 of 129)
Sidechain	14.7 % (138 of 938)	14.1 % (81 of 576)	11.3 % (39 of 344)	100.0 % (18 of 18)
Aromatic	0.0 % (0 of 54)	0.0 % (0 of 27)	0.0 % (0 of 27)
Methyl	17.7 % (29 of 164)	15.9 % (13 of 82)	19.5 % (16 of 82)

1. cIAP1-CARD

GSHMLNAEDE KREEEKEKQA EEMASDDLSL IRKNRMALFQ QLTCVLPILD NLLKANVINK QEHDIIKQKT QIPLQARELI DTILVKGNAA ANIFKNCLKE IDSTLYKNLF VDKNMKYIPT EDVSGLSLEE QL

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303.15 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
1	cIAP1-CARD	natural abundance		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		50 mM
4	TCEP	natural abundance		5 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303.15 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
7	cIAP1-CARD	[U-100% 15N]		1 mM
8	sodium phosphate	natural abundance		20 mM
9	sodium chloride	natural abundance		50 mM
10	TCEP	natural abundance		5 mM
11	H2O	natural abundance		90 %
12	D2O	natural abundance		10 %

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303.15 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
13	cIAP1-CARD	[U-100% 13C; U-100% 15N]		0.4 mM
14	sodium phosphate	natural abundance		20 mM
15	sodium chloride	natural abundance		50 mM
16	TCEP	natural abundance		5 mM
17	H2O	natural abundance		90 %
18	D2O	natural abundance		10 %

Protein Blocks Logo

Calculated from 20 models in PDB: 2L9M, Strand ID: A Detail

Release date

2011-05-11

Citation

CARD-mediated autoinhibition of cIAP1's E3 ligase activity suppresses cell proliferation and migration
Lopez, J., John, S., Tenev, T., Rautureau, G.J.P., Hinds, M.G., Francalanci, F., Wilson, R., Broemer, M., Santoro, M.M., Day, C.L., Meier, P.
Mol. Cell (2011), 42, 569-583, PubMed 21549626 , DOI 10.1016/j.molcel.2011.04.008 , Abstract

Related entities 1. cIAP1 CARD, : 1 : 22 entities Detail

Interaction partners 1. cIAP1 CARD, : 51 interactors Detail

More details for 51 interactors identified by 22 citations

Experiments performed 11 experiments Detail

1 2D 1H-1H NOESY

Instrument

Bruker Avance - 800 MHz With cryogenically cooled triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303.15 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
1	cIAP1-CARD	natural abundance		1 mM
2	sodium phosphate	natural abundance		20 mM
3	sodium chloride	natural abundance		50 mM
4	TCEP	natural abundance		5 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

2 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz With cryogenically cooled triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303.15 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
7	cIAP1-CARD	[U-100% 15N]		1 mM
8	sodium phosphate	natural abundance		20 mM
9	sodium chloride	natural abundance		50 mM
10	TCEP	natural abundance		5 mM
11	H2O	natural abundance		90 %
12	D2O	natural abundance		10 %

3 3D HNCA

Instrument

Bruker Avance - 800 MHz With cryogenically cooled triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303.15 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
13	cIAP1-CARD	[U-100% 13C; U-100% 15N]		0.4 mM
14	sodium phosphate	natural abundance		20 mM
15	sodium chloride	natural abundance		50 mM
16	TCEP	natural abundance		5 mM
17	H2O	natural abundance		90 %
18	D2O	natural abundance		10 %

4 3D HNCACB

Instrument

Bruker Avance - 800 MHz With cryogenically cooled triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303.15 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
13	cIAP1-CARD	[U-100% 13C; U-100% 15N]		0.4 mM
14	sodium phosphate	natural abundance		20 mM
15	sodium chloride	natural abundance		50 mM
16	TCEP	natural abundance		5 mM
17	H2O	natural abundance		90 %
18	D2O	natural abundance		10 %

5 CC(CO)NH

Instrument

Bruker Avance - 800 MHz With cryogenically cooled triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303.15 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
13	cIAP1-CARD	[U-100% 13C; U-100% 15N]		0.4 mM
14	sodium phosphate	natural abundance		20 mM
15	sodium chloride	natural abundance		50 mM
16	TCEP	natural abundance		5 mM
17	H2O	natural abundance		90 %
18	D2O	natural abundance		10 %

6 3D HNCO

Instrument

Bruker Avance - 800 MHz With cryogenically cooled triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303.15 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
13	cIAP1-CARD	[U-100% 13C; U-100% 15N]		0.4 mM
14	sodium phosphate	natural abundance		20 mM
15	sodium chloride	natural abundance		50 mM
16	TCEP	natural abundance		5 mM
17	H2O	natural abundance		90 %
18	D2O	natural abundance		10 %

7 3D HCCH-TOCSY

Instrument

Bruker Avance - 800 MHz With cryogenically cooled triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303.15 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
13	cIAP1-CARD	[U-100% 13C; U-100% 15N]		0.4 mM
14	sodium phosphate	natural abundance		20 mM
15	sodium chloride	natural abundance		50 mM
16	TCEP	natural abundance		5 mM
17	H2O	natural abundance		90 %
18	D2O	natural abundance		10 %

8 3D HNHA

Instrument

Bruker Avance - 800 MHz With cryogenically cooled triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303.15 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
7	cIAP1-CARD	[U-100% 15N]		1 mM
8	sodium phosphate	natural abundance		20 mM
9	sodium chloride	natural abundance		50 mM
10	TCEP	natural abundance		5 mM
11	H2O	natural abundance		90 %
12	D2O	natural abundance		10 %

9 3D HNHB

Instrument

Bruker Avance - 800 MHz With cryogenically cooled triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303.15 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
7	cIAP1-CARD	[U-100% 15N]		1 mM
8	sodium phosphate	natural abundance		20 mM
9	sodium chloride	natural abundance		50 mM
10	TCEP	natural abundance		5 mM
11	H2O	natural abundance		90 %
12	D2O	natural abundance		10 %

10 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz With cryogenically cooled triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303.15 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
7	cIAP1-CARD	[U-100% 15N]		1 mM
8	sodium phosphate	natural abundance		20 mM
9	sodium chloride	natural abundance		50 mM
10	TCEP	natural abundance		5 mM
11	H2O	natural abundance		90 %
12	D2O	natural abundance		10 %

11 3D 1H-13C NOESY

Instrument

Bruker Avance - 800 MHz With cryogenically cooled triple resonance probe

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 303.15 K, pH 5.5

#	Name	Isotope labeling	Type	Concentration
13	cIAP1-CARD	[U-100% 13C; U-100% 15N]		0.4 mM
14	sodium phosphate	natural abundance		20 mM
15	sodium chloride	natural abundance		50 mM
16	TCEP	natural abundance		5 mM
17	H2O	natural abundance		90 %
18	D2O	natural abundance		10 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17478_2l9m.nef
Input source #2: Coordindates	2l9m.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

-------440-------450-------460-------470-------480-------490-------500-------510-------520-------530
GSHMLNAEDEKREEEKEKQAEEMASDDLSLIRKNRMALFQQLTCVLPILDNLLKANVINKQEHDIIKQKTQIPLQARELIDTILVKGNAAANIFKNCLKE
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GSHMLNAEDEKREEEKEKQAEEMASDDLSLIRKNRMALFQQLTCVLPILDNLLKANVINKQEHDIIKQKTQIPLQARELIDTILVKGNAAANIFKNCLKE
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

-------540-------550-------560--
IDSTLYKNLFVDKNMKYIPTEDVSGLSLEEQL
||||||||||||||||||||||||||||||||
IDSTLYKNLFVDKNMKYIPTEDVSGLSLEEQL
-------110-------120-------130--

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	132	0	0	100.0

Content subtype: combined_17478_2l9m.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	470		100.0 (chain: A, length: 132)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	3980 (1)	noe	96.2 (chain: A, length: 132)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	209 (209)	.	100.0 (chain: A, length: 132)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1

Status: Warning

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 132, Sequence coverage: 100.0%

-------440-------450-------460-------470-------480-------490-------500-------510-------520-------530
GSHMLNAEDEKREEEKEKQAEEMASDDLSLIRKNRMALFQQLTCVLPILDNLLKANVINKQEHDIIKQKTQIPLQARELIDTILVKGNAAANIFKNCLKE
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GSHMLNAEDEKREEEKEKQAEEMASDDLSLIRKNRMALFQQLTCVLPILDNLLKANVINKQEHDIIKQKTQIPLQARELIDTILVKGNAAANIFKNCLKE

-------540-------550-------560--
IDSTLYKNLFVDKNMKYIPTEDVSGLSLEEQL
||||||||||||||||||||||||||||||||
IDSTLYKNLFVDKNMKYIPTEDVSGLSLEEQL

Total number of assignments
- ¹³C chemical shifts: 156
- ¹H chemical shifts: 165
- ¹⁵N chemical shifts: 149

Completeness of assignments

Entity_assemble_ID: A

Excluded Atom_ID in statistics

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
436	ASN	CG	177.052
439	ASP	CG	179.688
449	GLN	CD	180.536
456	ASP	CG	180.009
457	ASP	CG	177.76
464	ASN	CG	177.685
470	GLN	CD	180.061
471	GLN	CD	179.398
477	PRO	N	133.989
480	ASP	CG	178.108
481	ASN	CG	175.789
486	ASN	CG	178.28
489	ASN	CG	175.637
491	GLN	CD	180.725
494	ASP	CG	179.776
498	GLN	CD	180.691
501	GLN	CD	180.038
503	PRO	N	134.716
505	GLN	CD	178.216
511	ASP	CG	179.142
518	ASN	CG	175.418
522	ASN	CG	175.846
526	ASN	CG	176.186
532	ASP	CG	180.317
538	ASN	CG	175.58
542	ASP	CG	178.644
544	ASN	CG	177.183
552	ASP	CG	180.107
561	GLN	CD	180.775

All atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	608	129	21.2
¹H chemical shifts	840	165	19.6
¹⁵N chemical shifts	151	147	97.4

Backbone atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	264	129	48.9
¹H chemical shifts	264	126	47.7
¹⁵N chemical shifts	129	126	97.7

Side chain atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	344	0	0.0
¹H chemical shifts	576	39	6.8
¹⁵N chemical shifts	22	21	95.5

Methyl group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	86	0	0.0
¹H chemical shifts	86	0	0.0

Aromatic group atoms

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	27	0	0.0
¹H chemical shifts	27	0	0.0

Histogram of normalized assigned chemical shifts
Random coil index and derived parameters (S² and NMR RMSD)
- Chain_ID: A

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 132, Sequence coverage: 96.2%
- Total number of restraints: 3968
- Weight of restraints: 1.0 (3968)
- Potential type of restraints: square-well-parabolic (3968)
- Range of distance target values: 1.44, 7.68 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 132, Sequence coverage: 100.0%
- Total number of restraints: 209
- Total number of restraints per polymer type: 209
- Weight of restraints: 1.0 (209)
- Potential type of restraints: square-well-parabolic (209)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords apoptosis, CARD, caspase, IAP, inhibitor of apoptosis