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- PDB-9axx: Crystal structure of BRAF/MEK1 complex with NST-628 and an active... -

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Basic information

Entry
Database: PDB / ID: 9axx
TitleCrystal structure of BRAF/MEK1 complex with NST-628 and an active RAF dimer
Components
  • Dual specificity mitogen-activated protein kinase kinase 1
  • Serine/threonine-protein kinase B-raf
KeywordsTRANSFERASE / Inhibitor / complex / SIGNALING PROTEIN
Function / homology
Function and homology information


epithelial cell proliferation involved in lung morphogenesis / positive regulation of endodermal cell differentiation / CD4-positive, alpha-beta T cell differentiation / JUN kinase kinase activity / regulation of axon regeneration / placenta blood vessel development / mitogen-activated protein kinase kinase / CD4-positive or CD8-positive, alpha-beta T cell lineage commitment / negative regulation of synaptic vesicle exocytosis / MAP-kinase scaffold activity ...epithelial cell proliferation involved in lung morphogenesis / positive regulation of endodermal cell differentiation / CD4-positive, alpha-beta T cell differentiation / JUN kinase kinase activity / regulation of axon regeneration / placenta blood vessel development / mitogen-activated protein kinase kinase / CD4-positive or CD8-positive, alpha-beta T cell lineage commitment / negative regulation of synaptic vesicle exocytosis / MAP-kinase scaffold activity / labyrinthine layer development / Signalling to p38 via RIT and RIN / cerebellar cortex formation / type B pancreatic cell proliferation / myeloid progenitor cell differentiation / head morphogenesis / ARMS-mediated activation / endothelial cell apoptotic process / SHOC2 M1731 mutant abolishes MRAS complex function / Gain-of-function MRAS complexes activate RAF signaling / Signaling by MAP2K mutants / negative regulation of fibroblast migration / positive regulation of D-glucose transmembrane transport / establishment of protein localization to membrane / positive regulation of axonogenesis / regulation of Golgi inheritance / regulation of T cell differentiation / mitogen-activated protein kinase kinase binding / Negative feedback regulation of MAPK pathway / trachea formation / regulation of early endosome to late endosome transport / regulation of stress-activated MAPK cascade / Frs2-mediated activation / positive regulation of axon regeneration / stress fiber assembly / MAPK3 (ERK1) activation / ERBB2-ERBB3 signaling pathway / endodermal cell differentiation / face development / MAP kinase kinase activity / synaptic vesicle exocytosis / somatic stem cell population maintenance / Bergmann glial cell differentiation / Uptake and function of anthrax toxins / thyroid gland development / protein kinase activator activity / MAP kinase kinase kinase activity / postsynaptic modulation of chemical synaptic transmission / negative regulation of endothelial cell apoptotic process / Schwann cell development / response to cAMP / keratinocyte differentiation / positive regulation of stress fiber assembly / positive regulation of substrate adhesion-dependent cell spreading / myelination / ERK1 and ERK2 cascade / protein serine/threonine/tyrosine kinase activity / cellular response to calcium ion / substrate adhesion-dependent cell spreading / insulin-like growth factor receptor signaling pathway / protein serine/threonine kinase activator activity / MAP3K8 (TPL2)-dependent MAPK1/3 activation / thymus development / animal organ morphogenesis / Signal transduction by L1 / positive regulation of protein serine/threonine kinase activity / long-term synaptic potentiation / cell motility / RAF activation / Spry regulation of FGF signaling / epidermal growth factor receptor signaling pathway / cellular response to nerve growth factor stimulus / Signaling by high-kinase activity BRAF mutants / MAP2K and MAPK activation / positive regulation of peptidyl-serine phosphorylation / visual learning / neuron differentiation / response to peptide hormone / Negative regulation of MAPK pathway / Signaling by RAF1 mutants / Signaling by moderate kinase activity BRAF mutants / Paradoxical activation of RAF signaling by kinase inactive BRAF / Signaling downstream of RAS mutants / chemotaxis / cellular senescence / MAPK cascade / Signaling by BRAF and RAF1 fusions / late endosome / cellular response to xenobiotic stimulus / T cell receptor signaling pathway / presynapse / heart development / T cell differentiation in thymus / regulation of cell population proliferation / cell body / scaffold protein binding / histone H3Y41 kinase activity / histone H2AXY142 kinase activity / negative regulation of neuron apoptotic process / eukaryotic translation initiation factor 2alpha kinase activity
Similarity search - Function
: / Raf-like Ras-binding domain / Raf-like Ras-binding / Ras-binding domain (RBD) profile. / Raf-like Ras-binding domain / Diacylglycerol/phorbol-ester binding / : / Phorbol esters/diacylglycerol binding domain (C1 domain) / Zinc finger phorbol-ester/DAG-type signature. / Zinc finger phorbol-ester/DAG-type profile. ...: / Raf-like Ras-binding domain / Raf-like Ras-binding / Ras-binding domain (RBD) profile. / Raf-like Ras-binding domain / Diacylglycerol/phorbol-ester binding / : / Phorbol esters/diacylglycerol binding domain (C1 domain) / Zinc finger phorbol-ester/DAG-type signature. / Zinc finger phorbol-ester/DAG-type profile. / Protein kinase C conserved region 1 (C1) domains (Cysteine-rich domains) / Protein kinase C-like, phorbol ester/diacylglycerol-binding domain / C1-like domain superfamily / Serine-threonine/tyrosine-protein kinase, catalytic domain / Protein tyrosine and serine/threonine kinase / Ubiquitin-like domain superfamily / Serine/threonine-protein kinase, active site / Serine/Threonine protein kinases active-site signature. / Protein kinase domain / Serine/Threonine protein kinases, catalytic domain / Protein kinase, ATP binding site / Protein kinases ATP-binding region signature. / Protein kinase domain profile. / Protein kinase domain / Protein kinase-like domain superfamily
Similarity search - Domain/homology
: / PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER / Serine/threonine-protein kinase B-raf / Dual specificity mitogen-activated protein kinase kinase 1
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.07 Å
AuthorsQuade, B. / Huang, X.
Funding support1items
OrganizationGrant numberCountry
Not funded
CitationJournal: Cancer Discov / Year: 2024
Title: The Pan-RAF-MEK Nondegrading Molecular Glue NST-628 Is a Potent and Brain-Penetrant Inhibitor of the RAS-MAPK Pathway with Activity across Diverse RAS- and RAF-Driven Cancers.
Authors: Meagan B Ryan / Bradley Quade / Natasha Schenk / Zhong Fang / Marshall Zingg / Steven E Cohen / Brooke M Swalm / Chun Li / Ayşegül Özen / Chaoyang Ye / Maria Stella Ritorto / Xin Huang / ...Authors: Meagan B Ryan / Bradley Quade / Natasha Schenk / Zhong Fang / Marshall Zingg / Steven E Cohen / Brooke M Swalm / Chun Li / Ayşegül Özen / Chaoyang Ye / Maria Stella Ritorto / Xin Huang / Arvin C Dar / Yongxin Han / Klaus P Hoeflich / Michael Hale / Margit Hagel /
Abstract: Alterations in the RAS-MAPK signaling cascade are common across multiple solid tumor types and are a driver for many cancers. NST-628 is a potent pan-RAF-MEK molecular glue that prevents the ...Alterations in the RAS-MAPK signaling cascade are common across multiple solid tumor types and are a driver for many cancers. NST-628 is a potent pan-RAF-MEK molecular glue that prevents the phosphorylation and activation of MEK by RAF, overcoming the limitations of traditional RAS-MAPK inhibitors and leading to deep durable inhibition of the pathway. Cellular, biochemical, and structural analyses of RAF-MEK complexes show that NST-628 engages all isoforms of RAF and prevents the formation of BRAF-CRAF heterodimers, a differentiated mechanism from all current RAF inhibitors. With a potent and durable inhibition of the RAF-MEK signaling complex as well as high intrinsic permeability into the brain, NST-628 demonstrates broad efficacy in cellular and patient-derived tumor models harboring diverse MAPK pathway alterations, including orthotopic intracranial models. Given its functional and pharmacokinetic mechanisms that are differentiated from previous therapies, NST-628 is positioned to make an impact clinically in areas of unmet patient need. Significance: This study introduces NST-628, a molecular glue having differentiated mechanism and drug-like properties. NST-628 treatment leads to broad efficacy with high tolerability and central nervous system activity across multiple RAS- and RAF-driven tumor models. NST-628 has the potential to provide transformative clinical benefits as both monotherapy and vertical combination anchor.
History
DepositionMar 6, 2024Deposition site: RCSB / Processing site: RCSB
Revision 1.0Apr 17, 2024Provider: repository / Type: Initial release
Revision 1.1Jul 10, 2024Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Dual specificity mitogen-activated protein kinase kinase 1
B: Serine/threonine-protein kinase B-raf
C: Dual specificity mitogen-activated protein kinase kinase 1
D: Serine/threonine-protein kinase B-raf
hetero molecules


Theoretical massNumber of molelcules
Total (without water)136,09023
Polymers132,7414
Non-polymers3,34919
Water5,657314
1
B: Serine/threonine-protein kinase B-raf
C: Dual specificity mitogen-activated protein kinase kinase 1
hetero molecules

A: Dual specificity mitogen-activated protein kinase kinase 1
D: Serine/threonine-protein kinase B-raf
hetero molecules


Theoretical massNumber of molelcules
Total (without water)136,09023
Polymers132,7414
Non-polymers3,34919
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation1_565x,y+1,z1
Unit cell
Length a, b, c (Å)72.213, 82.408, 121.552
Angle α, β, γ (deg.)90.000, 105.650, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z

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Components

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Protein , 2 types, 4 molecules ACBD

#1: Protein Dual specificity mitogen-activated protein kinase kinase 1 / MAP kinase kinase 1 / MAPKK 1 / MKK1 / ERK activator kinase 1 / MAPK/ERK kinase 1 / MEK 1


Mass: 34543.836 Da / Num. of mol.: 2 / Mutation: S218A S222A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: MAP2K1, MEK1, PRKMK1 / Production host: Homo sapiens (human)
References: UniProt: Q02750, mitogen-activated protein kinase kinase
#2: Protein Serine/threonine-protein kinase B-raf / Proto-oncogene B-Raf / p94 / v-Raf murine sarcoma viral oncogene homolog B1


Mass: 31826.807 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: BRAF, BRAF1, RAFB1 / Production host: Homo sapiens (human)
References: UniProt: P15056, non-specific serine/threonine protein kinase

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Non-polymers , 6 types, 333 molecules

#3: Chemical ChemComp-A1AHE / N-[3-fluoro-4-({7-[(3-fluoropyridin-2-yl)oxy]-4-methyl-2-oxo-2H-1-benzopyran-3-yl}methyl)pyridin-2-yl]-N'-methylsulfuric diamide


Mass: 488.464 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C22H18F2N4O5S / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical ChemComp-ANP / PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER


Mass: 506.196 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C10H17N6O12P3 / Comment: AMP-PNP, energy-carrying molecule analogue*YM
#5: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#6: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: C2H6O2
#7: Chemical ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER


Mass: 122.143 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C4H12NO3 / Comment: pH buffer*YM
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 314 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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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: 2.62 Å3/Da / Density % sol: 53.12 %
Crystal growTemperature: 291 K / Method: vapor diffusion, hanging drop / pH: 8
Details: 0.24 M di-ammonium hydrogen phosphate pH 8.0, 20% w/v PEG 3350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.97629 Å
DetectorType: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: Jul 6, 2023
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97629 Å / Relative weight: 1
ReflectionResolution: 2.07→58.52 Å / Num. obs: 83556 / % possible obs: 99.2 % / Redundancy: 7.1 % / Biso Wilson estimate: 39.54 Å2 / Rmerge(I) obs: 0.068 / Net I/σ(I): 17.6
Reflection shellResolution: 2.07→2.11 Å / Rmerge(I) obs: 0.709 / Num. unique obs: 2636

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Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
DIALSdata reduction
DIALSdata scaling
PHASERphasing
REFMAC5refinement
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.07→41.2 Å / SU ML: 0.28 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 27.271
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.248 4072 4.92 %
Rwork0.213 78704 -
obs0.2147 82776 99.08 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 59.81 Å2
Refinement stepCycle: LAST / Resolution: 2.07→41.2 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms8730 0 215 314 9259
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0039140
X-RAY DIFFRACTIONf_angle_d0.557412378
X-RAY DIFFRACTIONf_chiral_restr0.04351383
X-RAY DIFFRACTIONf_plane_restr0.00421560
X-RAY DIFFRACTIONf_dihedral_angle_d15.0273316
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.07-2.10.37521560.30822636X-RAY DIFFRACTION98.34
2.1-2.120.33421240.29392706X-RAY DIFFRACTION98.2
2.12-2.150.30611420.2712685X-RAY DIFFRACTION98.85
2.15-2.180.30971240.26622673X-RAY DIFFRACTION98.14
2.18-2.210.29521560.27352674X-RAY DIFFRACTION99.12
2.21-2.240.31691370.29682702X-RAY DIFFRACTION98.2
2.24-2.270.34411530.34222639X-RAY DIFFRACTION97.28
2.27-2.310.3281480.27072661X-RAY DIFFRACTION98.6
2.31-2.340.31351410.25452695X-RAY DIFFRACTION97.83
2.34-2.390.31451400.2542700X-RAY DIFFRACTION99.34
2.39-2.430.29061180.26092707X-RAY DIFFRACTION98.3
2.43-2.480.30651300.25652711X-RAY DIFFRACTION99.82
2.48-2.530.31251320.25312712X-RAY DIFFRACTION98.82
2.53-2.580.30141280.2512718X-RAY DIFFRACTION98.68
2.58-2.640.26741490.2422697X-RAY DIFFRACTION99.75
2.64-2.710.26731430.242699X-RAY DIFFRACTION99.16
2.71-2.780.31271530.23582711X-RAY DIFFRACTION99.13
2.78-2.860.2681390.24062725X-RAY DIFFRACTION99.27
2.86-2.950.26791400.25172722X-RAY DIFFRACTION99.34
2.95-3.060.30991440.24462715X-RAY DIFFRACTION99.44
3.06-3.180.29991250.23412732X-RAY DIFFRACTION99.65
3.18-3.330.25451550.22642729X-RAY DIFFRACTION99.69
3.33-3.50.23891500.21742719X-RAY DIFFRACTION99.65
3.5-3.720.2281300.20442753X-RAY DIFFRACTION99.76
3.72-4.010.24271390.18792755X-RAY DIFFRACTION99.69
4.01-4.410.19551630.1562722X-RAY DIFFRACTION99.9
4.41-5.050.1751450.15782770X-RAY DIFFRACTION99.93
5.05-6.360.20981400.18782779X-RAY DIFFRACTION99.93
6.36-41.20.20191280.1772857X-RAY DIFFRACTION99.63
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
13.93075425555-2.179387332630.1241683790123.32555634110.3711013275821.283569773780.5877574592450.5169705185710.126228655985-0.592826504207-0.1558401406370.0241199221438-0.447179081685-0.392636966888-0.1658462090360.8710605107760.3766029190530.5169494761791.004126143680.638939258371.6914719833-5.8756451281124.7331147421-57.1122114655
22.7180592791-0.415518588921.808066453411.446951338820.7886916320412.07062601073-0.03508055578780.456836625621-0.0395260136250.1521550753910.349590917550.8868467000210.0391858792445-0.747953917226-0.345279061810.406614332637-0.0661234728614-0.08379770338240.948356794820.382251762830.872850165257-10.24207393693.1553323235-56.3640448697
30.473284901331-0.480381084340.7652852115182.49817280718-0.1920943720631.422520029470.5326056621810.5221116875390.9650447134430.6221096629210.3920559441271.01155847171-0.492167606715-1.058768356170.125345599580.5263317189860.1332146324370.4063892285140.6002954937470.2940974359851.10744156414-8.269350430977.8619856844-44.3206134632
43.460668160261.14606472131-0.6226393062252.04201547359-1.21296117592.199616374720.07330280739110.3593656210160.2175670241570.1631386748910.5326357395290.741555993493-0.0157863366279-0.353603751285-0.5154123206650.2832637617530.0569168106118-0.01503209506830.4593511171830.1776313688620.5685387008215.128591803917.08169035322-57.3825246167
51.857725569890.619445691095-0.1079887410631.06425233204-0.2216295298950.05969622459950.754028310470.1417893177530.9622945473620.6422581031810.2086018471280.827862604498-0.776451711681-0.259974376339-0.5290295159280.5371071235550.02541780804720.3186707416310.3716568301240.08898676929210.6309413605727.8590724849417.222602753-50.0116352686
65.561825663780.9757038247480.230472087081.68678362592-0.04835596136671.238344950740.784495912298-0.2320428363470.5335941815950.88689029471-0.32864198220.365409303124-0.4541762933050.121815762435-0.3838874535870.693874567699-0.1556224917440.1887225223660.387625914144-0.04930952345360.4710935396017.636215477985.87018430517-38.5568934443
71.339516157440.5309068398220.2529074363370.3626715656380.2226101236592.832589072320.532313443624-0.2205819856320.2389425447640.624189107287-0.3777080254330.270766826338-0.5722177036160.465475039546-0.1656232480030.546216352165-0.2247202011910.1297463398530.431860375319-0.07613566083430.35075548204221.85561636911.9509400151-45.4126715095
85.675037408333.05583030881.02554475169.812071630191.706884236916.653038139260.2248290969070.5591175631370.685305957194-0.06212119365280.1306421451330.938885718518-0.642764015591-0.125572078843-0.2762665479530.3216765644780.06392847537150.1609378644340.3609404428650.1329861852970.42138486569413.151888182319.2011468426-63.4925692991
98.605499993041.42460294048-1.028865816555.50978900587-0.8576498121927.55432541047-0.224210797755-1.26571513577-1.305212183760.306630793576-0.112964940707-0.8091147555080.5140097185190.4772012308790.3456487704850.3703656021040.0104678206005-0.08724875634790.5213989170490.1703394945420.667227549012-1.8557449210738.2812881635-22.9555560512
104.136409855131.637073695561.608615946712.142026418611.186575430825.727277281120.0821359021052-0.0753818698754-0.815890883125-0.218753787663-0.167512151836-0.6371364066831.172006532670.1243953862320.03008348913920.630453315817-0.04387826805880.0424101700380.4066440897910.04002352181630.509352546098-5.6838676936132.4947480349-30.0501580746
115.631390311051.3312668875-1.78844584922.76792570631-0.05557700278182.20643488609-0.0833093473649-0.2635032974430.1149032642410.0974299365053-0.05136721523320.1406380334090.161417246147-0.02809589560770.1192467960870.360230643153-0.125527484348-0.03383374208680.308272994336-0.01620238216390.292618910098-19.114107458243.0557529415-29.1704958999
124.673616165851.784095664350.4108682628736.24759936892-3.608744508372.59000192685-0.09123414437960.421188099551-0.4467476833460.416985791912-0.4135361967540.3833544347131.19368093645-0.1711286258320.431253420360.371594866781-0.1547441262860.0438887581480.416776644405-0.06052129863940.397285616516-17.794048724333.5730620186-36.884986143
132.6166027892.047902172640.07777110159073.094108018480.07791399202521.47196830196-0.2818932554790.2786609753060.12082412302-0.1040361380050.2638816439060.0800052384090.508557002423-0.2842554503820.02820421483550.479843255269-0.259688312526-0.01522547706910.506198834968-0.05519219113840.405109302043-32.347220617229.7237223438-32.4915100359
142.130109100011.44955711422-0.1302459620782.911905419350.09661966982191.89577780752-0.4370917876760.5994953725930.589841769938-0.5655178453440.2039906739591.049911400660.158488094807-0.5441064537560.2241672892670.388767350318-0.221974262138-0.1535065873180.6660793739910.01733439047990.702520031291-39.222170990837.607554161-36.7502845862
151.584024530910.101966212606-1.511059557561.583104416361.342838415674.550577980940.07156279612780.01993576833070.804044767751-0.42163116759-0.4608778768920.852783226334-0.925274901782-0.3354502125930.4900470172650.671461967206-0.348965290612-0.3346791667950.7173250076470.09382688741440.836303213051-32.49399488351.3456007052-40.8781854225
164.419315517770.927179262841-1.371610310341.727771134870.528217745160.863618279348-0.520334515681-1.25825126333-0.3790360991940.575550484357-0.0556534179354-0.4993170392330.7083529639820.0418345616060.2964700153021.80542128059-0.227727165677-0.3838161345111.267788256680.2387299285950.676609153388-27.8290037824.422005771726.61371781775
176.00160246826-1.3725471312-1.629283308083.88241584871-0.1379664286595.271845643060.245894634242-0.5135576527670.4506855769240.5813550000820.564737714272-1.229414683840.02205998545221.07606924063-0.6828935341430.80284080523-0.123148122123-0.3585901200250.648061896322-0.02069048518670.885424686286-14.768576813719.0597155768-2.50168999486
182.212243075840.00432106586964-0.1853310411454.01864534399-0.5680207880882.083322886330.415490021909-0.541133071169-0.3359019205920.955745328884-0.266954754439-0.5846102790130.778484434709-0.0901686700769-0.1133328932861.11805735563-0.290187005982-0.2187434694130.5878653847650.06545938968390.47776668672-27.929598166112.7626328396-8.17334697437
190.408890008512-0.08617816617630.7127441408485.460137738133.565786373545.45950628280.0490691677179-0.1483840010810.1009258131110.2730572180170.079926858018-0.07772013028780.385610388158-0.19183573036-0.1563360002380.666294416949-0.3388178265070.03615372920720.587584879358-0.02186013247440.382224164833-35.1009062817.9020717029-19.58577612
202.325413228760.9386836397780.08754285234661.32795414913-0.8637553223961.1054449208-0.05370510358890.310790792958-0.50397305950.1735509473470.12624173784-0.4355039097630.933319614505-0.271407314216-0.0581718729621.01704810938-0.3537386881180.02576607331920.471381431042-0.0983183143880.509531670634-32.98488864667.03870032848-27.3967076372
211.115079462280.24075634168-0.1947982448980.7563316060890.5802568674320.877880206762-0.0314206972946-0.176905472371-0.7906895766430.907405913083-0.0311081495283-0.3470622195171.35645245308-0.1484566049080.1417061057691.67928020183-0.511501515761-0.08133296421080.5055434763630.0423334053450.729896560423-36.3817579593-4.631609812-18.2551670793
227.97301400910.0876841739922-1.1319809152.12241500003-1.141619186882.18159974560.1182379070630.5341165403490.356314838069-0.3953160686880.09153021786610.0603559996920.107600148861-0.481443406273-0.212135488320.345541885424-0.0688151636935-0.009615458811250.428170504089-0.006159607293850.265510483432-7.32972431511-23.6409666822-47.3407248926
232.481487754491.15825569511-0.7876493086593.80024211990.9152433598942.12517313610.183836143877-0.1023883852910.1001968568060.223345377812-0.1177187587520.165373776388-0.121632471405-0.170537338679-0.05984887669740.259239124687-0.09641522119350.02190624460510.360794294160.02160062195670.326700918086-6.64928409429-22.1111434946-31.2336484162
241.109695472591.26370019497-0.2891807224013.238440166390.1034719410132.346249891770.398032640825-0.4243579177710.03292966244660.485061567269-0.294011170454-0.202044294363-0.3918786982420.3705065857-0.1023730424450.391165464506-0.209873425044-0.0372071320350.47313607580.001099374542170.3227902868477.47583609378-14.9028259566-29.4141409924
255.17883114907-1.390796163012.898771878438.882212739880.6820113669711.872270396380.285244300177-1.47585590177-0.05756130416661.62065003722-0.305739918004-0.05087643233070.3586757113930.35525314166-0.006061832975810.637505108732-0.309189490376-0.1187955219190.7222184749580.1038123535140.409340372633.46161529839-25.2098412285-14.7695219616
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11(chain A and resseq 41:59)AA41 - 591 - 19
22(chain A and resseq 60:92)AA60 - 9220 - 52
33(chain A and resseq 93:137)AA93 - 13753 - 97
44(chain A and resseq 138:162)AA138 - 16298 - 122
55(chain A and resseq 163:206)AA163 - 206123 - 166
66(chain A and resseq 207:241)AA207 - 241167 - 201
77(chain A and resseq 242:358)AA242 - 358202 - 276
88(chain A and resseq 359:383)AA359 - 382277 - 300
99(chain B and resseq 449:475)BC449 - 4751 - 21
1010(chain B and resseq 476:507)BC476 - 50722 - 53
1111(chain B and resseq 508:587)BC508 - 58754 - 133
1212(chain B and resseq 588:614)BC588 - 614134 - 154
1313(chain B and resseq 615:670)BC615 - 670155 - 210
1414(chain B and resseq 671:706)BC671 - 706211 - 246
1515(chain B and resseq 707:722)BC707 - 721247 - 261
1616(chain C and resseq 41:59)CD41 - 595 - 23
1717(chain C and resseq 60:92)CD60 - 9224 - 55
1818(chain C and resseq 93:206)CD93 - 20656 - 169
1919(chain C and resseq 207:241)CD207 - 241170 - 204
2020(chain C and resseq 242:319)CD242 - 319205 - 240
2121(chain C and resseq 320:383)CD320 - 378241 - 299
2222(chain D and resseq 449:507)DF449 - 5071 - 59
2323(chain D and resseq 508:569)DF508 - 56960 - 121
2424(chain D and resseq 570:706)DF570 - 706122 - 258
2525(chain D and resseq 707:722)DF707 - 720259 - 272

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