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BMRB: 18205

2LOB

PDZ Domain of CAL (Cystic Fibrosis Transmembrane Regulator-Associated Ligand)

Authors

Piserchio, A., Fellows, A., Maden, D.R., Mierke, D.F.

Assembly

PDZ Domain of CAL and C-terminus of the CFTR

Entity

1. PDZ Domain of CAL (polymer), 112 monomers, 12500.92 Da Detail

HHHHHHHHHH SSGHIEGRHM ENLYFQGIRK VLLLKEDHEG LGISITGGKE HGVPILISEI HPGQPADRCG GLHVGDAILA VNGVNLRDTK HKEAVTILSQ QRGEIEFEVV YV

2. C-terminus of the CFTR (polymer, Thiol state: not present), 8 monomers, 989.0371 Da Detail

EEVQDTRL

Total weight

13489.957 Da

Max. entity weight

12500.92 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

DGSA-distance geometry simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 73.3 %, Completeness: 46.7 %, Completeness (bb): 52.1 % Detail

Polymer type: polypeptide(L)

	Total	¹³C	¹⁵N
All	46.7 % (309 of 662)	42.5 % (228 of 537)	64.8 % (81 of 125)
Backbone	52.1 % (241 of 463)	46.8 % (162 of 346)	67.5 % (79 of 117)
Sidechain	44.9 % (137 of 305)	45.5 % (135 of 297)	25.0 % (2 of 8)
Aromatic	0.0 % (0 of 52)	0.0 % (0 of 52)
Methyl	78.6 % (55 of 70)	78.6 % (55 of 70)

1. PDZ Domain of CAL

HHHHHHHHHH SSGHIEGRHM ENLYFQGIRK VLLLKEDHEG LGISITGGKE HGVPILISEI HPGQPADRCG GLHVGDAILA VNGVNLRDTK HKEAVTILSQ QRGEIEFEVV YV

2. C-terminus of the CFTR

EEVQDTRL

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.8

#	Name	Isotope labeling	Concentration
1	PDZ Domain of CAL	[U-100% 13C; U-100% 15N]	1.0 mM
2	H2O	natural abundance	90 %
3	D2O	natural abundance	10 %

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: 1.88 ppm, Outliers: 2 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: 1.88 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 7 models in PDB: 2LOB, Strand ID: A, B Detail

Release date

2015-09-01

Citation

Association of the cystic fibrosis transmembrane regulator with CAL: structural features and molecular dynamics
Piserchio, A., Fellows, A., Madden, D.R., Mierke, D.F.
Biochemistry (2005), 44, 16158-16166, PubMed 16331976 , DOI 10.1021/bi0516475 , Abstract

Related entities 1. PDZ Domain of CAL, : 22 entities Detail

Experiments performed 2 experiments Detail

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_18205_2lob.nef
Input source #2: Coordindates	2lob.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

--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100
HHHHHHHHHHSSGHIEGRHMENLYFQGIRKVLLLKEDHEGLGISITGGKEHGVPILISEIHPGQPADRCGGLHVGDAILAVNGVNLRDTKHKEAVTILSQ
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HHHHHHHHHHSSGHIEGRHMENLYFQGIRKVLLLKEDHEGLGISITGGKEHGVPILISEIHPGQPADRCGGLHVGDAILAVNGVNLRDTKHKEAVTILSQ

-------110--
QRGEIEFEVVYV
||||||||||||
QRGEIEFEVVYV

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

-----120
EEVQDTRL
||||||||
EEVQDTRL
--------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	112	0	0	100.0
B	B	8	0	0	100.0

Content subtype: combined_18205_2lob.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	303		77.7 (chain: A, length: 112)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1338 (1)	noe	75.9 (chain: A, length: 112), 87.5 (chain: B, length: 8)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 112, Sequence coverage: 77.7%
- Total number of assignments
  - ¹³C chemical shifts: 224
  - ¹⁵N chemical shifts: 79
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	502	222	44.2
¹⁵N chemical shifts	121	79	65.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	224	87	38.8
¹⁵N chemical shifts	109	77	70.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	278	135	48.6
¹⁵N chemical shifts	12	2	16.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	66	55	83.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹³C chemical shifts	52	0	0.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 112, Sequence coverage: 75.9%
  - Entity_assembly_ID: B, Chain length: 8, Sequence coverage: 87.5%
- Total number of restraints: 1336
- Weight of restraints: 1.0 (1336)
- Potential type of restraints: square-well-parabolic (1336)
- Range of distance target values: 1.54, 7.58 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
- Distance restraints on contact map

Keywords CFTR-Associated Ligand, GOPC, PDZ domain, PIST

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Found 1 Document (0.641 seconds)

BMRB: 18205

Sample

Chemical shift reference

Chemical shift reference

Related entities 1. PDZ Domain of CAL, : 22 entities Detail

Experiments performed 2 experiments Detail

Instrument

Sample

Instrument

Sample

NMR combined restraints 3 contents Detail