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- PDB-1n6n: Crystal Structure of Human Rab5a A30R mutant complex with GppNHp -

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Basic information

Entry
Database: PDB / ID: 1n6n
TitleCrystal Structure of Human Rab5a A30R mutant complex with GppNHp
ComponentsRas-related protein Rab-5A
KeywordsPROTEIN TRANSPORT / Rab / GTPase
Function / homology
Function and homology information


regulation of endosome size / receptor internalization involved in canonical Wnt signaling pathway / cytoplasmic side of early endosome membrane / postsynaptic early endosome / synaptic vesicle recycling / regulation of autophagosome assembly / anchored component of synaptic vesicle membrane / amyloid-beta clearance by transcytosis / regulation of filopodium assembly / RAB geranylgeranylation ...regulation of endosome size / receptor internalization involved in canonical Wnt signaling pathway / cytoplasmic side of early endosome membrane / postsynaptic early endosome / synaptic vesicle recycling / regulation of autophagosome assembly / anchored component of synaptic vesicle membrane / amyloid-beta clearance by transcytosis / regulation of filopodium assembly / RAB geranylgeranylation / early endosome to late endosome transport / RAB GEFs exchange GTP for GDP on RABs / early phagosome / TBC/RABGAPs / positive regulation of exocytosis / Synthesis of PIPs at the plasma membrane / regulation of endocytosis / axon terminus / endocytic vesicle / endomembrane system / phagocytosis / somatodendritic compartment / phagocytic vesicle / Prevention of phagosomal-lysosomal fusion / G protein activity / small monomeric GTPase / ruffle / regulation of synaptic vesicle exocytosis / clathrin-coated endocytic vesicle membrane / regulation of long-term neuronal synaptic plasticity / intracellular protein transport / terminal bouton / GDP binding / melanosome / phagocytic vesicle membrane / endocytosis / actin cytoskeleton / Clathrin-mediated endocytosis / synaptic vesicle / Factors involved in megakaryocyte development and platelet production / early endosome membrane / endosome membrane / early endosome / endosome / axon / viral RNA genome replication / GTPase activity / membrane raft / intracellular membrane-bounded organelle / neuronal cell body / dendrite / GTP binding / extracellular exosome / nucleoplasm / plasma membrane / cytosol / cytoplasm
Similarity search - Function
small GTPase Rab1 family profile. / Rho (Ras homology) subfamily of Ras-like small GTPases / Small GTPase / Ras family / Small GTP-binding protein domain / P-loop containing nucleotide triphosphate hydrolases / P-loop containing nucleoside triphosphate hydrolase / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
BETA-MERCAPTOETHANOL / PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER / Ras-related protein Rab-5A
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / FOURIER SYNTHESIS / Resolution: 1.6 Å
AuthorsZhu, G. / Liu, J. / Terzyan, S. / Zhai, P. / Li, G. / Zhang, X.C.
CitationJournal: J.Biol.Chem. / Year: 2003
Title: High Resolution Crystal Structures of Human Rab5a and Five Mutants with Substitutions in the Catalytically Important Phosphate-Binding Loop
Authors: Zhu, G. / Liu, J. / Terzyan, S. / Zhai, P. / Li, G. / Zhang, X.C.
History
DepositionNov 11, 2002Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 27, 2002Provider: repository / Type: Initial release
Revision 1.1Apr 28, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Oct 27, 2021Group: Database references / Derived calculations
Category: database_2 / pdbx_struct_conn_angle ...database_2 / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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.pdbx_leaving_atom_flag / _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.ptnr1_label_seq_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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Ras-related protein Rab-5A
hetero molecules


Theoretical massNumber of molelcules
Total (without water)19,6984
Polymers19,0741
Non-polymers6253
Water4,414245
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)35.760, 63.870, 65.990
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

#1: Protein Ras-related protein Rab-5A / Rab5A


Mass: 19073.688 Da / Num. of mol.: 1 / Fragment: GTPASE DOMAIN / Mutation: A30R
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Plasmid: pET11a / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: P20339
#2: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
#3: Chemical ChemComp-GNP / PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER / 5'-Guanylyl imidodiphosphate


Mass: 522.196 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C10H17N6O13P3
Comment: GppNHp, GMPPNP, energy-carrying molecule analogue*YM
#4: Chemical ChemComp-BME / BETA-MERCAPTOETHANOL / 2-Mercaptoethanol


Mass: 78.133 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H6OS
#5: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 245 / 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: 2 Å3/Da / Density % sol: 37.5 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6
Details: PEG 6000, sodium chloride, MES, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal grow
*PLUS
pH: 8
Components of the solutions
*PLUS
IDConc.Common nameCrystal-IDSol-IDDetailsChemical formula
115 mg/mlprotein1drop
220 mMTris-HCl1droppH8.0
35 mMGppNHp1drop
410 %(w/v)PEG60001reservoir
550-100 mMMES1reservoirpH6.0
60.2 M1reservoirNaCl
71 mM1reservoirMgCl2
80.1 %(v/v)beta-mercaptoethanol1reservoir

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU / Wavelength: 1.5418 Å
DetectorType: MARRESEARCH / Detector: IMAGE PLATE / Date: Mar 23, 2002
RadiationMonochromator: OSMIC OPTICS / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
ReflectionResolution: 1.6→20 Å / Num. all: 20607 / Num. obs: 19898 / % possible obs: 96.7 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 4.3 % / Biso Wilson estimate: 20.6 Å2 / Rmerge(I) obs: 0.064 / Net I/σ(I): 21.5
Reflection shellResolution: 1.6→1.66 Å / Rmerge(I) obs: 0.43 / Mean I/σ(I) obs: 3.3 / % possible all: 91.2
Reflection
*PLUS
Lowest resolution: 20 Å / Num. obs: 20607 / % possible obs: 99.7 % / Num. measured all: 88810
Reflection shell
*PLUS
% possible obs: 100 %

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Processing

Software
NameClassification
DENZOdata reduction
SCALEPACKdata scaling
CNSrefinement
CNSphasing
RefinementMethod to determine structure: FOURIER SYNTHESIS / Resolution: 1.6→20 Å / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber
RfactorNum. reflection% reflectionSelection details
Rfree0.207 961 -RANDOM
Rwork0.176 ---
all0.18 20607 --
obs0.18 19898 96.7 %-
Displacement parameters
Baniso -1Baniso -2Baniso -3
1-0.981 Å20 Å20 Å2
2--0.105 Å20 Å2
3----1.086 Å2
Refine analyze
FreeObs
Luzzati coordinate error0.2 Å0.17 Å
Luzzati d res low-5 Å
Luzzati sigma a0.15 Å0.11 Å
Refinement stepCycle: LAST / Resolution: 1.6→20 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms1331 0 37 245 1613
Refine LS restraints
Refine-IDTypeDev idealDev ideal target
X-RAY DIFFRACTIONc_bond_d0.01
X-RAY DIFFRACTIONc_angle_deg1.49
X-RAY DIFFRACTIONc_mcbond_it1.8531.5
X-RAY DIFFRACTIONc_mcangle_it2.5562
X-RAY DIFFRACTIONc_scangle_it4.8352
X-RAY DIFFRACTIONc_scbond_it3.5132.5
Xplor file
Refine-IDSerial noParam fileTopol file
X-RAY DIFFRACTION1protein_rep.paramprotein.top
X-RAY DIFFRACTION2bme.paramdna-rna.top
X-RAY DIFFRACTION3water_rep.paramwater.top
X-RAY DIFFRACTION4ion.paramion.top
X-RAY DIFFRACTION5gnp.paramgnp.top
Refinement
*PLUS
Lowest resolution: 20 Å
Solvent computation
*PLUS
Displacement parameters
*PLUS
Refine LS restraints
*PLUS
Refine-IDTypeDev ideal target
X-RAY DIFFRACTIONc_mcangle_it2
X-RAY DIFFRACTIONc_scangle_it2

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