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- PDB-4urx: The crystal structure of H-Ras and SOS in complex with ligands -

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Basic information

Entry
Database: PDB / ID: 4urx
TitleThe crystal structure of H-Ras and SOS in complex with ligands
Components
  • GTPASE HRASHRAS
  • SON OF SEVENLESS HOMOLOG 1
KeywordsSIGNALING PROTEIN
Function / homology
Function and homology information


midbrain morphogenesis / regulation of pro-B cell differentiation / vitellogenesis / pericardium morphogenesis / cardiac atrium morphogenesis / heart trabecula morphogenesis / regulation of T cell differentiation in thymus / GTPase complex / Signaling by FGFR3 in disease / positive regulation of small GTPase mediated signal transduction ...midbrain morphogenesis / regulation of pro-B cell differentiation / vitellogenesis / pericardium morphogenesis / cardiac atrium morphogenesis / heart trabecula morphogenesis / regulation of T cell differentiation in thymus / GTPase complex / Signaling by FGFR3 in disease / positive regulation of small GTPase mediated signal transduction / positive regulation of epidermal growth factor receptor signaling pathway / Activation of RAC1 / regulation of neurotransmitter receptor localization to postsynaptic specialization membrane / Interleukin-15 signaling / positive regulation of ruffle assembly / blood vessel morphogenesis / regulation of MAP kinase activity / positive regulation of miRNA metabolic process / NRAGE signals death through JNK / regulation of T cell proliferation / T-helper 1 type immune response / positive regulation of wound healing / Regulation of KIT signaling / negative regulation of GTPase activity / roof of mouth development / defense response to protozoan / eyelid development in camera-type eye / RAS GTPase cycle mutants / Activation of RAS in B cells / leukocyte migration / Signaling by FGFR3 fusions in cancer / RAS signaling downstream of NF1 loss-of-function variants / neurotrophin TRK receptor signaling pathway / positive regulation of actin cytoskeleton reorganization / B cell homeostasis / Fc-epsilon receptor signaling pathway / SOS-mediated signalling / RET signaling / Activated NTRK3 signals through RAS / Activated NTRK2 signals through RAS / GRB2:SOS provides linkage to MAPK signaling for Integrins / hair follicle development / positive regulation of protein targeting to membrane / SHC1 events in ERBB4 signaling / Signaling by FGFR3 point mutants in cancer / Signalling to RAS / fibroblast growth factor receptor signaling pathway / SHC-related events triggered by IGF1R / Activated NTRK2 signals through FRS2 and FRS3 / adipose tissue development / PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases / Estrogen-stimulated signaling through PRKCZ / Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants / Signaling by PDGFRA extracellular domain mutants / Interleukin receptor SHC signaling / Signaling by FGFR4 in disease / Role of LAT2/NTAL/LAB on calcium mobilization / SHC-mediated cascade:FGFR3 / Signal attenuation / MET activates RAS signaling / positive regulation of phospholipase C activity / SHC-mediated cascade:FGFR2 / Signaling by FLT3 ITD and TKD mutants / Erythropoietin activates RAS / SHC-mediated cascade:FGFR4 / SHC-mediated cascade:FGFR1 / FRS-mediated FGFR3 signaling / Tie2 Signaling / FRS-mediated FGFR2 signaling / G protein activity / FRS-mediated FGFR4 signaling / EPHB-mediated forward signaling / FRS-mediated FGFR1 signaling / Signaling by FGFR2 in disease / GRB2 events in EGFR signaling / Ras activation upon Ca2+ influx through NMDA receptor / RAC1 GTPase cycle / Signaling by FLT3 fusion proteins / SHC1 events in EGFR signaling / p38MAPK events / FLT3 Signaling / small monomeric GTPase / EGFR Transactivation by Gastrin / intrinsic apoptotic signaling pathway / Signaling by FGFR1 in disease / GRB2 events in ERBB2 signaling / GTPase activator activity / CD209 (DC-SIGN) signaling / Downstream signal transduction / SHC1 events in ERBB2 signaling / NCAM signaling for neurite out-growth / guanyl-nucleotide exchange factor activity / FCERI mediated Ca+2 mobilization / Insulin receptor signalling cascade / Constitutive Signaling by Overexpressed ERBB2 / Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants / Antigen activates B Cell Receptor (BCR) leading to generation of second messengers / VEGFR2 mediated cell proliferation / G alpha (12/13) signalling events / positive regulation of epithelial cell proliferation
Similarity search - Function
Son of sevenless (SoS) protein; Chain S, domain 1 / Son of sevenless (SoS) protein Chain: S domain 1 / Son of Sevenless (SoS) protein; Chain S, domain 2 / Ras guanine-nucleotide exchange factors catalytic domain / Ras guanine-nucleotide exchange factor, conserved site / Ras Guanine-nucleotide exchange factors domain signature. / RasGEF N-terminal motif / Guanine nucleotide exchange factor for Ras-like GTPases; N-terminal motif / Ras guanine-nucleotide exchange factors N-terminal domain profile. / Ras-like guanine nucleotide exchange factor, N-terminal ...Son of sevenless (SoS) protein; Chain S, domain 1 / Son of sevenless (SoS) protein Chain: S domain 1 / Son of Sevenless (SoS) protein; Chain S, domain 2 / Ras guanine-nucleotide exchange factors catalytic domain / Ras guanine-nucleotide exchange factor, conserved site / Ras Guanine-nucleotide exchange factors domain signature. / RasGEF N-terminal motif / Guanine nucleotide exchange factor for Ras-like GTPases; N-terminal motif / Ras guanine-nucleotide exchange factors N-terminal domain profile. / Ras-like guanine nucleotide exchange factor, N-terminal / Ras-like guanine nucleotide exchange factor / Ras guanine-nucleotide exchange factor, catalytic domain superfamily / RasGEF domain / Ras guanine nucleotide exchange factor domain superfamily / Ras guanine-nucleotide exchange factors catalytic domain profile. / Guanine nucleotide exchange factor for Ras-like small GTPases / Ras guanine-nucleotide exchange factors catalytic domain / Guanine nucleotide exchange factor for Rho/Rac/Cdc42-like GTPases / RhoGEF domain / Dbl homology (DH) domain superfamily / Dbl homology (DH) domain profile. / Dbl homology (DH) domain / Small GTPase, Ras-type / small GTPase Ras family profile. / PH domain / PH domain profile. / Rho (Ras homology) subfamily of Ras-like small GTPases / Pleckstrin homology domain. / Pleckstrin homology domain / Small GTPase / Ras family / Histone H2A/H2B/H3 / Core histone H2A/H2B/H3/H4 / Histone-fold / Small GTP-binding protein domain / PH-like domain superfamily / P-loop containing nucleotide triphosphate hydrolases / Up-down Bundle / P-loop containing nucleoside triphosphate hydrolase / Rossmann fold / Orthogonal Bundle / 3-Layer(aba) Sandwich / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
GTPase HRas / 6-bromo-1H-indole / FORMIC ACID / 1-(4-bromobenzyl)pyrrolidine / Son of sevenless homolog 1
Similarity search - Component
Biological speciesHOMO SAPIENS (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.49 Å
AuthorsWinter, J.J.G. / Anderson, M. / Blades, K. / Brassington, C. / Breeze, A.L. / Chresta, C. / Embrey, K. / Fairley, G. / Faulder, P. / Finlay, M.R.V. ...Winter, J.J.G. / Anderson, M. / Blades, K. / Brassington, C. / Breeze, A.L. / Chresta, C. / Embrey, K. / Fairley, G. / Faulder, P. / Finlay, M.R.V. / Kettle, J.G. / Nowak, T. / Overman, R. / Patel, S.J. / Perkins, P. / Spadola, L. / Tart, J. / Tucker, J. / Wrigley, G.
CitationJournal: J.Med.Chem. / Year: 2015
Title: Small Molecule Binding Sites on the Ras:SOS Complex Can be Exploited for Inhibition of Ras Activation.
Authors: Winter, J. / Anderson, M. / Blades, K. / Chresta, C. / Embrey, K.J. / Fairley, G. / Faulder, P. / Finlay, M.R.V. / Kettle, J.G. / Nowak, T. / Overman, R. / Patel, S.J. / Perkins, P. / ...Authors: Winter, J. / Anderson, M. / Blades, K. / Chresta, C. / Embrey, K.J. / Fairley, G. / Faulder, P. / Finlay, M.R.V. / Kettle, J.G. / Nowak, T. / Overman, R. / Patel, S.J. / Perkins, P. / Spadola, L. / Tart, J. / Tucker, J.A. / Wrigley, G.
History
DepositionJul 2, 2014Deposition site: PDBE / Processing site: PDBE
Revision 1.0Mar 4, 2015Provider: repository / Type: Initial release
Revision 1.1Mar 25, 2015Group: Database references

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
R: GTPASE HRAS
S: SON OF SEVENLESS HOMOLOG 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)78,7435
Polymers78,2612
Non-polymers4823
Water3,513195
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3850 Å2
ΔGint-4.7 kcal/mol
Surface area28910 Å2
MethodPISA
Unit cell
Length a, b, c (Å)149.874, 149.874, 199.701
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number97
Space group name H-MI422

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Components

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Protein , 2 types, 2 molecules RS

#1: Protein GTPASE HRAS / HRAS / H-RAS-1 / HA-RAS / TRANSFORMING PROTEIN P21 / C-H-RAS / P21RAS / H-RAS


Mass: 21083.557 Da / Num. of mol.: 1 / Fragment: RESIDUES 1-166
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) HOMO SAPIENS (human) / Production host: ESCHERICHIA COLI (E. coli) / References: UniProt: P01112
#2: Protein SON OF SEVENLESS HOMOLOG 1 / SOS-1 / SON OF SEVENLESS-1


Mass: 57177.426 Da / Num. of mol.: 1 / Fragment: RESIDUES 564-1049
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) HOMO SAPIENS (human) / Production host: ESCHERICHIA COLI (E. coli) / References: UniProt: Q07889

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Non-polymers , 4 types, 198 molecules

#3: Chemical ChemComp-FK1 / 6-bromo-1H-indole


Mass: 196.044 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C8H6BrN
#4: Chemical ChemComp-HXY / 1-(4-bromobenzyl)pyrrolidine


Mass: 240.140 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C11H14BrN
#5: Chemical ChemComp-FMT / FORMIC ACID / Formic acid


Mass: 46.025 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: CH2O2
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 195 / 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: 3.58 Å3/Da / Density % sol: 65.66 % / Description: NONE

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: ID23-1 / Wavelength: 0.975
DetectorDate: Jul 2, 2010
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.975 Å / Relative weight: 1
ReflectionResolution: 2.48→119.87 Å / Num. obs: 40264 / % possible obs: 100 % / Observed criterion σ(I): 0 / Redundancy: 12 % / Biso Wilson estimate: 62.02 Å2 / Rmerge(I) obs: 0.06 / Net I/σ(I): 33.4
Reflection shellResolution: 2.48→2.62 Å / Redundancy: 11.3 % / Rmerge(I) obs: 0.51 / Mean I/σ(I) obs: 5.1 / % possible all: 100

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Processing

Software
NameVersionClassification
BUSTER2.11.5refinement
MOSFLMdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1BKD

1bkd


Resolution: 2.49→59.94 Å / Cor.coef. Fo:Fc: 0.9377 / Cor.coef. Fo:Fc free: 0.9227 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.251 / SU Rfree Blow DPI: 0.201
RfactorNum. reflection% reflectionSelection details
Rfree0.2265 2013 5.03 %RANDOM
Rwork0.1937 ---
obs0.1954 40039 99.98 %-
Displacement parametersBiso mean: 54.98 Å2
Baniso -1Baniso -2Baniso -3
1--0.0812 Å20 Å20 Å2
2---0.0812 Å20 Å2
3---0.1624 Å2
Refine analyzeLuzzati coordinate error obs: 0.283 Å
Refinement stepCycle: LAST / Resolution: 2.49→59.94 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5043 0 26 195 5264
Refine LS restraints
Refine-IDTypeDev idealNumberRestraint functionWeight
X-RAY DIFFRACTIONt_bond_d0.0110190HARMONIC2
X-RAY DIFFRACTIONt_angle_deg1.0118429HARMONIC2
X-RAY DIFFRACTIONt_dihedral_angle_d2248SINUSOIDAL2
X-RAY DIFFRACTIONt_incorr_chiral_ct
X-RAY DIFFRACTIONt_pseud_angle
X-RAY DIFFRACTIONt_trig_c_planes142HARMONIC2
X-RAY DIFFRACTIONt_gen_planes1452HARMONIC5
X-RAY DIFFRACTIONt_it10190HARMONIC20
X-RAY DIFFRACTIONt_nbd0SEMIHARMONIC5
X-RAY DIFFRACTIONt_omega_torsion3.22
X-RAY DIFFRACTIONt_other_torsion16.16
X-RAY DIFFRACTIONt_improper_torsion
X-RAY DIFFRACTIONt_chiral_improper_torsion673SEMIHARMONIC5
X-RAY DIFFRACTIONt_sum_occupancies
X-RAY DIFFRACTIONt_utility_distance
X-RAY DIFFRACTIONt_utility_angle
X-RAY DIFFRACTIONt_utility_torsion
X-RAY DIFFRACTIONt_ideal_dist_contact11024SEMIHARMONIC4
LS refinement shellResolution: 2.49→2.56 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.249 167 5.7 %
Rwork0.2056 2762 -
all0.2081 2929 -
obs--99.98 %

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