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- PDB-1r0x: Cystic fibrosis transmembrane conductance regulator (CFTR) nucleo... -

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Basic information

Entry
Database: PDB / ID: 1r0x
TitleCystic fibrosis transmembrane conductance regulator (CFTR) nucleotide-binding domain one (NBD1) with ATP
ComponentsCystic fibrosis transmembrane conductance regulator
KeywordsTRANSPORT PROTEIN / ABC transporter nucleotide binding domain
Function / homology
Function and homology information


RHO GTPases regulate CFTR trafficking / RHOQ GTPase cycle / positive regulation of mast cell activation / transepithelial chloride transport / positive regulation of establishment of Sertoli cell barrier / Aggrephagy / positive regulation of cyclic nucleotide-gated ion channel activity / Sec61 translocon complex binding / water transport / channel-conductance-controlling ATPase ...RHO GTPases regulate CFTR trafficking / RHOQ GTPase cycle / positive regulation of mast cell activation / transepithelial chloride transport / positive regulation of establishment of Sertoli cell barrier / Aggrephagy / positive regulation of cyclic nucleotide-gated ion channel activity / Sec61 translocon complex binding / water transport / channel-conductance-controlling ATPase / intracellularly ATP-gated chloride channel activity / positive regulation of enamel mineralization / transepithelial water transport / negative regulation of vascular associated smooth muscle cell apoptotic process / intracellular pH elevation / enamel mineralization / negative regulation of type B pancreatic cell development / amelogenesis / chloride channel inhibitor activity / Cargo recognition for clathrin-mediated endocytosis / ABC-family proteins mediated transport / Clathrin-mediated endocytosis / multicellular organismal-level water homeostasis / vesicle docking involved in exocytosis / Ub-specific processing proteases / cholesterol transport / membrane hyperpolarization / bicarbonate transmembrane transporter activity / bicarbonate transport / chloride transport / chloride transmembrane transporter activity / sperm capacitation / chloride channel activity / cholesterol biosynthetic process / positive regulation of exocytosis / positive regulation of insulin secretion involved in cellular response to glucose stimulus / microvillus / chloride channel complex / sodium ion transmembrane transport / ATPase-coupled transmembrane transporter activity / ABC-type transporter activity / cellular response to forskolin / cellular response to cAMP / isomerase activity / chloride transmembrane transport / response to endoplasmic reticulum stress / PDZ domain binding / establishment of localization in cell / lung development / recycling endosome / vasodilation / recycling endosome membrane / protein-folding chaperone binding / early endosome membrane / basolateral plasma membrane / early endosome / response to xenobiotic stimulus / apical plasma membrane / dendrite / neuronal cell body / endoplasmic reticulum membrane / enzyme binding / cell surface / ATP hydrolysis activity / protein-containing complex / ATP binding / membrane / nucleus / plasma membrane / cytosol / cytoplasm
Similarity search - Function
: / CFTR regulator domain / Cystic fibrosis TM conductance regulator (CFTR), regulator domain / Cystic fibrosis transmembrane conductance regulator / ABC transporter transmembrane region / ABC transporter type 1, transmembrane domain / ABC transporter integral membrane type-1 fused domain profile. / ABC transporter type 1, transmembrane domain superfamily / ABC transporter-like, conserved site / ABC transporters family signature. ...: / CFTR regulator domain / Cystic fibrosis TM conductance regulator (CFTR), regulator domain / Cystic fibrosis transmembrane conductance regulator / ABC transporter transmembrane region / ABC transporter type 1, transmembrane domain / ABC transporter integral membrane type-1 fused domain profile. / ABC transporter type 1, transmembrane domain superfamily / ABC transporter-like, conserved site / ABC transporters family signature. / ABC transporter / ABC transporter-like, ATP-binding domain / ATP-binding cassette, ABC transporter-type domain profile. / P-loop containing nucleotide triphosphate hydrolases / ATPases associated with a variety of cellular activities / AAA+ ATPase domain / P-loop containing nucleoside triphosphate hydrolase / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
ACETIC ACID / ADENOSINE-5'-TRIPHOSPHATE / Cystic fibrosis transmembrane conductance regulator
Similarity search - Component
Biological speciesMus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.2 Å
AuthorsLewis, H.A. / Buchanan, S.G. / Burley, S.K. / Conners, K. / Dickey, M. / Dorwart, M. / Fowler, R. / Gao, X. / Guggino, W.B. / Hendrickson, W.A.
CitationJournal: Embo J. / Year: 2004
Title: Structure of nucleotide-binding domain 1 of the cystic fibrosis transmembrane conductance regulator.
Authors: Lewis, H.A. / Buchanan, S.G. / Burley, S.K. / Conners, K. / Dickey, M. / Dorwart, M. / Fowler, R. / Gao, X. / Guggino, W.B. / Hendrickson, W.A. / Hunt, J.F. / Kearins, M.C. / Lorimer, D. / ...Authors: Lewis, H.A. / Buchanan, S.G. / Burley, S.K. / Conners, K. / Dickey, M. / Dorwart, M. / Fowler, R. / Gao, X. / Guggino, W.B. / Hendrickson, W.A. / Hunt, J.F. / Kearins, M.C. / Lorimer, D. / Maloney, P.C. / Post, K.W. / Rajashankar, K.R. / Rutter, M.E. / Sauder, J.M. / Shriver, S. / Thibodeau, P.H. / Thomas, P.J. / Zhang, M. / Zhao, X. / Emtage, S.
History
DepositionSep 23, 2003Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 9, 2003Provider: repository / Type: Initial release
Revision 1.1Apr 29, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Derived calculations / Version format compliance
Revision 1.3Feb 3, 2021Group: Database references / Derived calculations / Structure summary
Category: audit_author / citation_author ...audit_author / citation_author / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site
Item: _audit_author.identifier_ORCID / _citation_author.identifier_ORCID ..._audit_author.identifier_ORCID / _citation_author.identifier_ORCID / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.4Feb 14, 2024Group: Data collection / Database references / Category: chem_comp_atom / chem_comp_bond / database_2
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Cystic fibrosis transmembrane conductance regulator
B: Cystic fibrosis transmembrane conductance regulator
C: Cystic fibrosis transmembrane conductance regulator
D: Cystic fibrosis transmembrane conductance regulator
hetero molecules


Theoretical massNumber of molelcules
Total (without water)130,88018
Polymers128,3934
Non-polymers2,48614
Water6,557364
1
A: Cystic fibrosis transmembrane conductance regulator
hetero molecules


Theoretical massNumber of molelcules
Total (without water)32,7505
Polymers32,0981
Non-polymers6524
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Cystic fibrosis transmembrane conductance regulator
hetero molecules


Theoretical massNumber of molelcules
Total (without water)32,6904
Polymers32,0981
Non-polymers5923
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Cystic fibrosis transmembrane conductance regulator
hetero molecules


Theoretical massNumber of molelcules
Total (without water)32,6904
Polymers32,0981
Non-polymers5923
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Cystic fibrosis transmembrane conductance regulator
hetero molecules


Theoretical massNumber of molelcules
Total (without water)32,7505
Polymers32,0981
Non-polymers6524
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
A: Cystic fibrosis transmembrane conductance regulator
B: Cystic fibrosis transmembrane conductance regulator
hetero molecules

A: Cystic fibrosis transmembrane conductance regulator
B: Cystic fibrosis transmembrane conductance regulator
hetero molecules

A: Cystic fibrosis transmembrane conductance regulator
B: Cystic fibrosis transmembrane conductance regulator
hetero molecules

A: Cystic fibrosis transmembrane conductance regulator
B: Cystic fibrosis transmembrane conductance regulator
hetero molecules


Theoretical massNumber of molelcules
Total (without water)261,75936
Polymers256,7878
Non-polymers4,97328
Water1448
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_755-x+2,-y,z1
crystal symmetry operation7_646y+1,x-1,-z+11
crystal symmetry operation8_666-y+1,-x+1,-z+11
Buried area25870 Å2
ΔGint-235 kcal/mol
Surface area80840 Å2
MethodPQS
6
C: Cystic fibrosis transmembrane conductance regulator
D: Cystic fibrosis transmembrane conductance regulator
hetero molecules

C: Cystic fibrosis transmembrane conductance regulator
D: Cystic fibrosis transmembrane conductance regulator
hetero molecules

C: Cystic fibrosis transmembrane conductance regulator
D: Cystic fibrosis transmembrane conductance regulator
hetero molecules

C: Cystic fibrosis transmembrane conductance regulator
D: Cystic fibrosis transmembrane conductance regulator
hetero molecules


Theoretical massNumber of molelcules
Total (without water)261,75936
Polymers256,7878
Non-polymers4,97328
Water1448
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_655-x+1,-y,z1
crystal symmetry operation3_545-y+1/2,x-1/2,z1
crystal symmetry operation4_555y+1/2,-x+1/2,z1
MethodPQS
Unit cell
Length a, b, c (Å)173.292, 173.292, 110.460
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number90
Space group name H-MP4212

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Components

#1: Protein
Cystic fibrosis transmembrane conductance regulator / / CFTR / cAMP- dependent chloride channel


Mass: 32098.324 Da / Num. of mol.: 4 / Fragment: NBD1 domain (residues 389-673)
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Gene: CFTR OR ABCC7 / Plasmid: pET26b / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: P26361
#2: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#3: Chemical
ChemComp-ATP / ADENOSINE-5'-TRIPHOSPHATE / Adenosine triphosphate


Mass: 507.181 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C10H16N5O13P3 / Comment: ATP, energy-carrying molecule*YM
#4: Chemical
ChemComp-ACY / ACETIC ACID / Acetic acid


Mass: 60.052 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C2H4O2
#5: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 364 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 3.23 Å3/Da / Density % sol: 61.91 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 7.5
Details: sodium acetate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal grow
*PLUS
Temperature: 4, 20 ℃ / Method: vapor diffusion, hanging drop
Components of the solutions
*PLUS
IDConc.Common nameCrystal-IDSol-ID
15-10 mg/mlprotein1drop
23.5-4.0 Msodium acetate1reservoir

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 5.0.1 / Wavelength: 1 Å
DetectorType: ADSC QUANTUM 4 / Detector: CCD / Date: May 16, 2003
RadiationMonochromator: Silicon 220 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.2→39.2 Å / Num. obs: 75175 / % possible obs: 98.5 % / Rsym value: 0.073
Reflection shellResolution: 2.2→2.28 Å / Rsym value: 0.5 / % possible all: 92.7
Reflection
*PLUS
Redundancy: 7 % / Rmerge(I) obs: 0.073
Reflection shell
*PLUS
% possible obs: 92.7 % / Redundancy: 5.7 % / Rmerge(I) obs: 0.5 / Mean I/σ(I) obs: 4

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Processing

Software
NameClassification
DENZOdata reduction
SCALEPACKdata scaling
EPMRphasing
REFMACrefinement
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.2→39.2 Å / σ(F): 0 / Stereochemistry target values: Engh & Huber
RfactorNum. reflectionSelection details
Rfree0.266 3767 Random
Rwork0.211 --
all0.234 75175 -
obs0.234 75175 -
Refinement stepCycle: LAST / Resolution: 2.2→39.2 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms8336 0 152 364 8852
Refine LS restraints
Refine-IDTypeDev ideal
X-RAY DIFFRACTIONx_bond_d0.021
X-RAY DIFFRACTIONx_angle_d2
Refinement
*PLUS
Rfactor Rwork: 0.234
Solvent computation
*PLUS
Displacement parameters
*PLUS

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