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- PDB-8x7e: Crystal Structure of the mutant Human ROR gamma Ligand Binding Do... -

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Basic information

Entry
Database: PDB / ID: 8x7e
TitleCrystal Structure of the mutant Human ROR gamma Ligand Binding Domain With JTE-151
Components
  • Nuclear receptor ROR-gamma
  • Nuclear receptor corepressor 2
KeywordsNUCLEAR PROTEIN/INHIBITOR / nuclear receptor / nuclear protein-inhibitor complex
Function / homology
Function and homology information


Loss of MECP2 binding ability to the NCoR/SMRT complex / nuclear glucocorticoid receptor binding / negative regulation of androgen receptor signaling pathway / regulation of ketone metabolic process / cellular response to sterol / T-helper 17 cell differentiation / regulation of steroid metabolic process / ligand-modulated transcription factor activity / Peyer's patch development / T-helper cell differentiation ...Loss of MECP2 binding ability to the NCoR/SMRT complex / nuclear glucocorticoid receptor binding / negative regulation of androgen receptor signaling pathway / regulation of ketone metabolic process / cellular response to sterol / T-helper 17 cell differentiation / regulation of steroid metabolic process / ligand-modulated transcription factor activity / Peyer's patch development / T-helper cell differentiation / positive regulation of circadian rhythm / RUNX3 Regulates Immune Response and Cell Migration / oxysterol binding / negative regulation of thymocyte apoptotic process / Notch binding / regulation of fat cell differentiation / NR1H2 & NR1H3 regulate gene expression to control bile acid homeostasis / Notch-HLH transcription pathway / Regulation of MECP2 expression and activity / regulation of glucose metabolic process / adipose tissue development / lymph node development / nuclear retinoid X receptor binding / estrous cycle / NR1H3 & NR1H2 regulate gene expression linked to cholesterol transport and efflux / lactation / Regulation of lipid metabolism by PPARalpha / transcription repressor complex / xenobiotic metabolic process / cerebellum development / negative regulation of miRNA transcription / SUMOylation of transcription cofactors / enzyme activator activity / HDACs deacetylate histones / Downregulation of SMAD2/3:SMAD4 transcriptional activity / circadian regulation of gene expression / PPARA activates gene expression / Cytoprotection by HMOX1 / Nuclear Receptor transcription pathway / Transcriptional regulation of white adipocyte differentiation / NOTCH1 Intracellular Domain Regulates Transcription / DNA-binding transcription repressor activity, RNA polymerase II-specific / Constitutive Signaling by NOTCH1 PEST Domain Mutants / Constitutive Signaling by NOTCH1 HD+PEST Domain Mutants / histone deacetylase binding / nuclear matrix / nuclear receptor activity / HCMV Early Events / transcription corepressor activity / sequence-specific double-stranded DNA binding / response to estradiol / MLL4 and MLL3 complexes regulate expression of PPARG target genes in adipogenesis and hepatic steatosis / Interleukin-4 and Interleukin-13 signaling / DNA-binding transcription factor activity, RNA polymerase II-specific / nuclear body / RNA polymerase II cis-regulatory region sequence-specific DNA binding / DNA-binding transcription factor activity / negative regulation of DNA-templated transcription / chromatin binding / regulation of transcription by RNA polymerase II / protein-containing complex binding / chromatin / positive regulation of DNA-templated transcription / negative regulation of transcription by RNA polymerase II / DNA binding / zinc ion binding / nucleoplasm / nucleus / membrane
Similarity search - Function
N-CoR, GPS2-interacting domain / : / G-protein pathway suppressor 2-interacting domain / Nuclear receptor ROR / Retinoid-related orphan receptors, DNA-binding domain / SANT domain profile. / Myb domain / SANT domain / Myb-like DNA-binding domain / SANT SWI3, ADA2, N-CoR and TFIIIB'' DNA-binding domains ...N-CoR, GPS2-interacting domain / : / G-protein pathway suppressor 2-interacting domain / Nuclear receptor ROR / Retinoid-related orphan receptors, DNA-binding domain / SANT domain profile. / Myb domain / SANT domain / Myb-like DNA-binding domain / SANT SWI3, ADA2, N-CoR and TFIIIB'' DNA-binding domains / SANT/Myb domain / Homeobox-like domain superfamily / Nuclear hormone receptor / Nuclear hormones receptors DNA-binding region signature. / Zinc finger, nuclear hormone receptor-type / Double treble clef zinc finger, C4 type / Nuclear hormone receptors DNA-binding domain profile. / c4 zinc finger in nuclear hormone receptors / Nuclear hormone receptor, ligand-binding domain / Nuclear hormone receptor-like domain superfamily / Ligand-binding domain of nuclear hormone receptor / Nuclear receptor (NR) ligand-binding (LBD) domain profile. / Ligand binding domain of hormone receptors / Zinc finger, NHR/GATA-type
Similarity search - Domain/homology
: / Nuclear receptor ROR-gamma / Nuclear receptor corepressor 2
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.3 Å
AuthorsAkai, S. / Nomura, A. / Yamaguchi, K. / Adachi, T.
Funding support1items
OrganizationGrant numberCountry
Not funded
CitationJournal: J.Med.Chem. / Year: 2024
Title: Discovery and SAR of JTE-151: A Novel ROR gamma Inhibitor for Clinical Development.
Authors: Maeba, T. / Hirata, K. / Kotoku, M. / Seki, N. / Maeda, K. / Hirashima, S. / Yamanaka, H. / Sakai, T. / Obika, S. / Hori, A. / Hara, Y. / Noji, S. / Suwa, Y. / Yokota, M. / Fujioka, S. / ...Authors: Maeba, T. / Hirata, K. / Kotoku, M. / Seki, N. / Maeda, K. / Hirashima, S. / Yamanaka, H. / Sakai, T. / Obika, S. / Hori, A. / Hara, Y. / Noji, S. / Suwa, Y. / Yokota, M. / Fujioka, S. / Yamaguchi, T. / Katsuda, Y. / Hata, T. / Miyagawa, N. / Arita, K. / Nomura, Y. / Taniguchi, T. / Asahina, K. / Aratsu, Y. / Naka, Y. / Adachi, T. / Nomura, A. / Akai, S. / Oshida, S.I. / Pai, S. / Crowe, P. / Bradley, E. / Steensma, R. / Tao, H. / Fenn, M. / Babine, R. / Li, X. / Thacher, S. / Soeta, T. / Ukaji, Y. / Shiozaki, M.
History
DepositionNov 24, 2023Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Nov 27, 2024Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Nuclear receptor ROR-gamma
B: Nuclear receptor corepressor 2
C: Nuclear receptor ROR-gamma
D: Nuclear receptor corepressor 2
E: Nuclear receptor ROR-gamma
F: Nuclear receptor corepressor 2
G: Nuclear receptor ROR-gamma
H: Nuclear receptor corepressor 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)131,42112
Polymers129,4178
Non-polymers2,0044
Water3,333185
1
A: Nuclear receptor ROR-gamma
B: Nuclear receptor corepressor 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)32,8553
Polymers32,3542
Non-polymers5011
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1440 Å2
ΔGint-12 kcal/mol
Surface area12710 Å2
MethodPISA
2
C: Nuclear receptor ROR-gamma
D: Nuclear receptor corepressor 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)32,8553
Polymers32,3542
Non-polymers5011
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1420 Å2
ΔGint-10 kcal/mol
Surface area12640 Å2
MethodPISA
3
E: Nuclear receptor ROR-gamma
F: Nuclear receptor corepressor 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)32,8553
Polymers32,3542
Non-polymers5011
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1470 Å2
ΔGint-11 kcal/mol
Surface area12520 Å2
MethodPISA
4
G: Nuclear receptor ROR-gamma
H: Nuclear receptor corepressor 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)32,8553
Polymers32,3542
Non-polymers5011
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1450 Å2
ΔGint-10 kcal/mol
Surface area12560 Å2
MethodPISA
Unit cell
Length a, b, c (Å)90.450, 79.200, 97.240
Angle α, β, γ (deg.)90.000, 115.670, 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

#1: Protein
Nuclear receptor ROR-gamma / Nuclear receptor RZR-gamma / Nuclear receptor subfamily 1 group F member 3 / RAR-related orphan ...Nuclear receptor RZR-gamma / Nuclear receptor subfamily 1 group F member 3 / RAR-related orphan receptor C / Retinoid-related orphan receptor-gamma


Mass: 29754.301 Da / Num. of mol.: 4 / Fragment: UNP residues 261-518
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: RORC, NR1F3, RORG, RZRG / Production host: Escherichia coli (E. coli) / References: UniProt: P51449
#2: Protein/peptide
Nuclear receptor corepressor 2 / N-CoR2 / CTG repeat protein 26 / SMAP270 / Silencing mediator of retinoic acid and thyroid hormone ...N-CoR2 / CTG repeat protein 26 / SMAP270 / Silencing mediator of retinoic acid and thyroid hormone receptor / SMRT / T3 receptor-associating factor / TRAC / Thyroid- / retinoic-acid-receptor-associated corepressor


Mass: 2599.999 Da / Num. of mol.: 4 / Fragment: UNP residues 2346-2367 / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human) / References: UniProt: Q9Y618
#3: Chemical
ChemComp-YAL / (4~{S})-6-[(2-chloranyl-4-methyl-phenyl)amino]-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxidanylidene-hexanoic acid


Mass: 501.057 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C28H37ClN2O4 / Feature type: SUBJECT OF INVESTIGATION
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 185 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY
Has protein modificationN

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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: 2.43 Å3/Da / Density % sol: 49.29 %
Crystal growTemperature: 295 K / Method: vapor diffusion, sitting drop / Details: 0.1M MES pH 6.5, 13.6% PEG6000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Photon Factory / Beamline: BL-1A / Wavelength: 1.1 Å
DetectorType: DECTRIS PILATUS 2M-F / Detector: PIXEL / Date: May 29, 2012
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.1 Å / Relative weight: 1
ReflectionResolution: 2.3→81.52 Å / Num. obs: 53184 / % possible obs: 96.3 % / Redundancy: 5.7 % / Biso Wilson estimate: 25.49 Å2 / CC1/2: 0.993 / Rmerge(I) obs: 0.126 / Rpim(I) all: 0.058 / Rrim(I) all: 0.139 / Net I/σ(I): 12.5
Reflection shellResolution: 2.3→2.37 Å / Rmerge(I) obs: 0.422 / Num. unique obs: 4396 / CC1/2: 0.823 / Rpim(I) all: 0.185 / Rrim(I) all: 0.463

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Processing

Software
NameVersionClassification
PHENIX1.20_4459refinement
XDSdata reduction
Aimlessdata scaling
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.3→38.34 Å / SU ML: 0.3447 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 28.1124
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2632 2515 4.73 %
Rwork0.2192 50652 -
obs0.2214 53167 96.24 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 38.26 Å2
Refinement stepCycle: LAST / Resolution: 2.3→38.34 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7846 0 140 185 8171
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00238153
X-RAY DIFFRACTIONf_angle_d0.447110985
X-RAY DIFFRACTIONf_chiral_restr0.03061217
X-RAY DIFFRACTIONf_plane_restr0.00281386
X-RAY DIFFRACTIONf_dihedral_angle_d12.23453069
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.3-2.340.32671490.29552648X-RAY DIFFRACTION90.87
2.34-2.390.33111280.27842682X-RAY DIFFRACTION92.19
2.39-2.440.35581240.2862769X-RAY DIFFRACTION94.2
2.44-2.50.34541430.26822802X-RAY DIFFRACTION95.59
2.5-2.560.28671430.25922781X-RAY DIFFRACTION96.25
2.56-2.630.33651300.26152793X-RAY DIFFRACTION96.72
2.63-2.710.28641050.25852853X-RAY DIFFRACTION97.72
2.71-2.80.3031450.24462859X-RAY DIFFRACTION97.88
2.8-2.90.31751140.25732861X-RAY DIFFRACTION97.89
2.9-3.010.32241570.25052851X-RAY DIFFRACTION97.66
3.01-3.150.29391460.24372820X-RAY DIFFRACTION96.71
3.15-3.320.29311630.22532824X-RAY DIFFRACTION98
3.32-3.520.24821370.22162882X-RAY DIFFRACTION98.6
3.52-3.80.27621260.20412901X-RAY DIFFRACTION98.06
3.8-4.180.22681600.18182836X-RAY DIFFRACTION97.56
4.18-4.780.22131260.17782856X-RAY DIFFRACTION96.5
4.78-6.020.22231660.19372709X-RAY DIFFRACTION92.47
6.02-38.340.16941530.15852925X-RAY DIFFRACTION97.5
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)
10.2226207309220.04336800510680.8298105994096.545130550160.6534092489063.28542215669-0.131722489693-0.109345347255-0.4036525387860.6708912075040.105208129481-0.6921128255460.3515906748030.585756485655-0.09348512651950.1688990624880.03841513554410.01202987653690.212118396790.06029304888350.349277299515-27.6809109132-25.99141541011.48720926164
21.704264143530.461582191479-0.3366698710230.2607827182120.9902520325158.93195125424-0.176322097746-0.13462663125-0.001111311462850.514506039523-0.129519375425-0.629792975913-0.4816751520110.9167658056490.158174769550.648560439319-0.028790352485-0.1497103647740.2358400299210.04147837952060.402109823844-28.4582768894-11.710160744918.2372912044
30.0801951931954-0.00701703534787-0.07966710865750.316032191226-0.007948984309420.0736209542613-0.0186147415753-0.0482394520620.1924582990580.0789148272393-0.05792192468880.0313913595733-0.518324165826-0.1711533815010.9328225369260.8493691959050.203014730992-0.3264037648040.344356727152-0.1799374205810.418749207027-37.55082523045.7129369393224.6308717391
41.90747137087-1.106567195351.273651725751.74624900622-0.878204464252.35552327484-0.453764160236-0.2463120544590.3719262642950.2952270350360.175280113035-0.37562889339-0.90686425863-0.16565632198-0.6628241327980.177050833941-0.0606225719336-0.01085243056280.000737339614950.0668402060160.22752227734-34.8162792184-1.172876902335.15696611619
51.596540832120.40627108158-0.1222035308334.242584331590.1978877239031.75529781664-0.1169677342950.2037253772270.104038068858-0.5274817519630.0811099776465-0.0729150483956-0.338538965152-0.124308380071-0.03565432735790.475242928388-0.0355431582568-0.04041869119960.1354121766980.00908091934050.339044023478-36.8589851044-12.4700318232-3.19810057298
61.3063473719-1.03844243880.5765870849960.852607319932-0.1979272714812.345491517110.0179653637018-0.176670646019-0.2447380074470.2858022315970.0645245267475-0.0147172035990.0873378869953-0.31024906384-0.3082665968420.661947049177-0.0435964122384-0.1269481813190.1494947193050.09803161256440.25463440684-40.5052881456-3.3273967538820.561270216
71.70012425707-0.378981855901-0.5050896008342.414556260451.417846114016.04112336301-0.1939796914520.0200942075892-0.0572410058898-0.0304708512990.002809959659740.02600182011330.231643253842-0.5188696741190.1891817985750.400758802482-0.0875276028095-0.1030403113150.2184930448830.01085892669130.275568706681-42.8713057607-15.57199652575.61670849295
80.34072873056-0.1920388527790.01558427566640.8862926102590.1806611478160.3894496788570.1634313132890.0766911371582-0.127612663082-0.101056649831-0.039728620949-0.1580594172120.126917521131-0.03873468375390.4550340626990.7051087756170.007030684469630.0162336251401-0.00489245986128-0.0504081326360.40106535971-38.3018813166-28.2479719921-3.62606243093
92.508298571661.63245671001-1.400615195169.044501546592.607941985742.339282977-0.395667844722-0.1214049595790.1666715533980.743229144961-0.1979812583660.27571713213-0.4616079232030.2104562381110.5032601822990.322182530297-0.0545810406857-0.1522759671570.2428326489990.06381496229830.354242775708-45.9321470442-25.50747085389.84709417831
104.633708717952.379435401340.8438963770124.789488491160.8690258801035.339941970510.01563453220820.2806502532960.4973909202550.402478544070.0980710434991-0.0455614528855-0.2248421168220.13449325542-0.1217751904450.2888945492170.07370199033650.02272845723410.2843001401740.02184109018640.258179348041-44.22805904115.355080625331.94308531801
112.502771027461.03490943469-0.6087260826142.33982567966-2.056931037082.58331038448-0.1826898740220.2299840175360.199812371785-0.1507877647690.24146354980.116213147981-0.0112197132439-0.2010401417950.2254585181470.6685438285250.1474536821070.06432538459490.34881781630.1684366469420.253839741795-36.6396948979-2.210447816-7.23327153421
125.11427434208-1.459192919351.690003539316.0444914946-0.7264215425050.5726556012860.341509284440.97974847321.03553117966-0.763089599042-0.1923325267230.00705846814932-0.5746730472420.6247304108190.1494359342480.861629621373-0.1433925472190.07907667871060.4641869675040.1135379086490.437335862489-14.1976759608-10.036781011327.5394537349
132.385885065772.330091242530.9838999954513.668412664190.8018669364030.971875694555-0.09302758680780.358396877373-0.485314981996-0.5135497399930.422335718964-0.1509324415010.533816127506-0.03594022291250.09306228637710.713345201031-0.0841748015825-0.1266892083120.2666251493440.009060527265250.269547324649-31.3547190016-27.120191547222.0687647536
146.059375565921.91166079248-0.1122174305421.950738494011.969254104666.84646275694-0.02718326211960.168703165594-0.768049109382-1.184798746920.1456539955160.687256231712-0.119996179051-0.524763262257-0.04291031735440.599397780465-0.127319877049-0.1951631696380.3020113894240.04452054470410.518914867134-41.1101720819-44.671008475429.1048070466
153.817490830552.29132869199-0.2800430728684.41899582517-1.633364980022.09837631904-0.07855531319740.325850944529-0.679867092894-0.1690495261050.422013665214-0.1956734899040.284816907643-0.158036413181-0.1275497124980.268741685729-0.0140541327153-0.003415032238870.164323834483-0.03227281821330.198238227188-21.7313970028-35.674959961632.6277032495
165.736863292110.7806297375442.167310907042.71699472273-0.1844040566272.47626814834-0.0729035206281-0.2783488892340.222491962818-0.2269644582010.09052077613550.0131899819491-0.0212342257289-0.2136481615250.01360783972670.2302992491430.01183814665290.02486868865780.0836415401611-0.01319180185740.154123015095-22.9336336795-26.345759798834.6263379733
172.61904333262.224721523460.1318532308773.313776908620.2838498809361.508926277650.316460117293-0.37797309852-0.05794388415210.1874224805930.2293937770320.4254938757230.246894327071-0.255566403353-0.0902238457920.171848378294-0.052792154211-0.05159945190690.2684938427160.06118671495230.239256385932-37.0140613236-31.883566084939.320308767
185.83201849839-0.5454744386882.760829391325.52724303503-0.1361072310914.5924375071-0.03386440905750.07668600581280.288983909426-0.218643274215-0.00663489273514-0.4088371519990.3913431330520.1616056406590.04694275706710.391162431932-0.02531430529710.03364258790570.161106513497-0.01705697661080.256752478797-18.6312896467-17.406719965239.0763373018
194.90330571239-1.501986902151.277323220672.94853953260.3040539135813.03216665441-0.141181949108-0.0769280700453-0.18448632741-0.2149589598140.421859871308-0.389486229392-0.06630354081260.302377230001-0.2746881735940.451973666145-0.0571699318527-0.04114924278720.162635076487-0.06097023917480.446618578807-14.4443771669-8.4598982287338.7466646692
200.792254894237-0.999129350880.2817582865684.07263874707-5.220843185738.56868003144-0.0257650776793-0.4582431796890.428728073998-0.01173271790260.4851668243570.511792796236-0.208477584135-0.0293465785055-0.5699941805920.3997540651480.103198349259-0.09096738607060.284847010556-0.05218654016560.552639903114-30.0506366368-10.858237565940.2182488709
214.84521931647-2.011626486710.9823769487748.224596519810.1191502206363.58737287703-0.2592065907160.098139613371-0.200325795820.2587983647490.418371509491-0.275128760720.697693864018-0.0347715062177-0.1010369033530.425846084168-0.0563936879223-0.03607214431430.2684348096460.03528495751760.155412189098-22.6704120785-42.149344787842.0512313509
228.768757667620.594237305256-3.328097507436.32983041524-2.892099823493.838851683720.0140941919334-0.8353123674910.08271790247990.536990094761-0.0506808273698-0.104251165225-0.3273732004380.270501239970.0262632203350.209922981060.0424118457802-0.09839928648540.234973894006-0.03225068089620.644956941347-11.1031056486-34.766259914439.2461606857
230.279122044786-0.3721489361630.3828552509983.64060925808-0.784929821590.744760025631-0.06774990753790.0911019732048-0.7959207073340.24513803185-0.019427570554-0.5115741850880.7765321935870.548247298581-0.2035380643630.3867199875680.08821892511560.00292347467050.234523346778-0.02621411152120.46503629748917.609702258413.20435569593.70025156825
240.06681334516890.183147756052-0.6451989799540.51291617542-1.812542183366.45144606231-0.302738021167-0.1967853917530.02966122211940.498142428549-0.0962841685725-0.1945563343480.3212696727930.6733027088820.07416366873870.7775414397580.0750246347763-0.1652482833550.2693301650370.006437300048290.29536903679614.29084413727.361512849920.5508358931
250.1090986461610.079922066463-0.02288235809180.1587191506890.0562842393470.0584385104820.0369333664661-0.1211617795170.1100424061170.0349509510797-0.09333618636210.0895271728113-0.177431606902-0.0345605843252-0.1817886804210.9551421488730.16739849176-0.2641266998320.351297502978-0.2286559808620.3198323655724.0647780930944.742253867325.3697405424
261.89601037421-2.70273948403-0.6686992742026.457410135222.370702783221.25106996972-0.00103086235661-0.08844702464960.528337324391-0.4568328756450.297061654214-0.70768539231-0.683414392490.171162540539-0.1451381084340.369378167954-0.0145664192218-0.03524419781370.151284858496-0.01831040512360.2244446880599.6531315786137.90971353216.52793514001
270.935337072480.06790005258530.2208480964041.968257260921.925204368442.56376200010.01049831505380.006944315540950.0720471520310.1014057627040.0749170169135-0.2596394290290.0301213090949-0.0716559996443-0.07072519058410.413157031932-0.0154637231416-0.02772443368080.1215556350920.01715021504680.2304582242247.2961429145528.67375416176.73061000517
281.874172894840.9181466351560.7454656117913.387862994112.900588279533.408180881330.200208771472-0.134229588619-0.0396073517870.378840672219-0.0794490375877-0.04907436695410.437929539493-0.3008817519680.5380092932410.4431088265710.1316060434240.1446740296860.309963473771-0.03809125417150.156400493916-3.8010846175233.630991026616.1227871413
292.29938329192-1.142051013240.6747645642523.04056326895-1.642418650982.1482498232-0.08358397171840.01839517861380.108911086473-0.2757926025940.2287384253450.278323533628-0.104389599453-0.09048923205810.01287533877580.378638871417-0.0191131209386-0.04867032311690.09982376093380.05494660684540.2749833863065.595485526719.81235996120.297115210018
301.20349379308-0.1842072327550.009113824420180.65228426361-0.01843527373230.002399166649330.02298126894950.0421787104178-0.540581975669-0.07142878001450.0734169839855-0.1585238261160.178727182715-0.04880739777040.2210655628360.448231517435-0.05337731374460.01507780070110.0593852723458-0.04628951298110.2417913450557.6215749346910.7428243167-2.47520152585
312.24792523534-1.552710715941.077365949545.42814219225-2.030981287631.73689070118-0.1170912189290.006317881367050.260437675117-0.08934293378880.1894569128610.287795150983-0.0538040697087-0.0913915242002-0.06301023061040.2433509196290.06259078168720.01259164548420.233657466386-0.01122206133920.0483642042108-0.072169783707233.97634088244.5807404402
322.541832628692.36194516586-0.5935194019614.874793924271.162591584635.327948327540.2242638915570.2092179961430.626092656079-0.397448138688-0.2502560225920.800919101175-0.15990567895-0.2826881898220.0975401457820.5986791992150.09755760228020.07081619675070.1741430602020.04425865350050.4958655066429.514479829236.8546275616-6.09633655258
330.9655542481231.089002844071.14248546163.794305430630.5249158617121.61109073172-0.2387556208610.4541068736190.717209518303-0.388225850731-0.0923992322613-0.65745626488-0.7441196345350.648590196315-0.3108377734310.468753796235-0.09935436042420.1147791478510.2875720768330.05333990872140.57431690021535.847903929324.554330694329.960373613
343.874573869950.35967271634.74614489454.883572479892.703991143576.87508305863-0.6536515914391.16069179890.832948136827-0.9445976420690.0302895648642-0.530612907834-0.7445011268121.052175554660.5723300426950.854949970419-0.0782735060981-0.1162734602250.4990174523010.1023434953630.48124018361222.873971000710.47609972219.0103605326
350.136411909186-0.120761550398-0.5917166601570.8251403835030.5025160074762.56187558372-0.02986366700470.161372092791-0.0261227816156-0.5021923763980.02617149046190.335809129781-0.129363202981-0.4952036777251.025164703420.971016374412-0.187150702406-0.3319421899690.4086387131320.006781359101040.46979992928611.1509219837-6.8410121961621.2070293845
366.370827238526.985351692470.06518490795318.48720583141-1.023576081082.49251146854-0.4297335945870.515015076653-0.457702677735-0.6486028815470.68717605321-0.2356556796020.5280014333740.130653634038-0.1069733364620.291693901270.0525400720818-0.08171793217280.2320177612180.01493787826830.42759691992127.5344646521-0.02173780197932.8240605492
372.509465991821.402459175761.15990173281.439287764051.687429741112.213691015770.179274945387-0.143208873738-0.233296216948-0.31536232508-0.0173091053169-0.05884753461090.2417942210620.0232295917003-0.1118049940260.36850682444-0.0401997415423-0.05630907120550.1196848016290.01735399405560.37812292608832.070740853511.193674716839.9015308353
381.733678159340.6223960751410.1819478772783.00562474401-1.455488771924.270320644390.1954856231330.2821588464430.147173385538-0.00200766180028-0.02280737484140.390806373859-0.0882425689216-0.328725300346-0.5162688993540.61439049741-0.0294252824538-0.2660121513860.289185462690.1062104474610.42591991325312.61389094372.0590032719726.0912905366
391.867543686551.815048083580.3925402200641.831639608220.3379810261240.998365984757-0.3063394649110.09869135386630.135795556533-0.2602419267840.1791011101850.151725514221-0.170869934811-0.09425680078070.1260666907890.3445231912270.0736184321522-0.02295395007490.137632969245-0.01102112058380.2900945235221.691568952914.613696243738.0543856704
401.39966038212-0.6246998437320.1822430716221.095370182140.1888016867390.5257761096590.275599651227-0.02750420037270.200099979352-0.139616695352-0.206802316418-0.3969872897010.0216758423265-0.0721712861260.3243917181010.603466160787-0.00444999064826-0.2017787204830.1536272682110.005038159405810.49589905494431.86483724827.2152960241.1164941508
410.559825806128-0.053852327182-0.05621163285980.63028687846-0.6190977097070.634932440654-0.154271637117-0.05999849076630.09923968729860.132937300652-0.0543732976182-0.108824115335-0.1544183254210.1329563256510.007582138020710.7792704607490.0340441536774-0.1102014678840.2867293906180.1589981669920.32276623370716.871121921924.821877936636.9643799447
422.77219694585-0.05555182102611.078630059637.11835197041-1.665155033315.89089036869-0.09038864599090.0385423351506-0.2638151622090.009803709939980.347242492873-0.1402441794660.744066235183-0.312450313899-0.2513395670340.307291175552-0.0540125779977-0.03971482540580.2561266577960.08697239755570.32786072531323.4207624495-6.5681224489141.4671359726
439.394987103036.45240196616-3.831202834418.13017743698-2.643037553457.675797427620.815068872685-0.9984188355580.5773835495070.532973597951-0.4733848247480.1212040607070.3167028324510.593899210802-0.2974149343680.475767875092-0.0708439343699-0.2301172643180.345672234577-0.01993711195560.62718281734734.83443981181.0380519512342.8590757462
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 266 through 284 )AA266 - 2841 - 19
22chain 'A' and (resid 285 through 297 )AA285 - 29720 - 32
33chain 'A' and (resid 298 through 312 )AA298 - 31233 - 47
44chain 'A' and (resid 313 through 337 )AA313 - 33748 - 72
55chain 'A' and (resid 338 through 368 )AA338 - 36873 - 103
66chain 'A' and (resid 369 through 393 )AA369 - 393104 - 128
77chain 'A' and (resid 394 through 435 )AA394 - 435129 - 170
88chain 'A' and (resid 436 through 457 )AA436 - 457171 - 192
99chain 'A' and (resid 458 through 469 )AA458 - 469193 - 204
1010chain 'A' and (resid 470 through 492 )AA470 - 492205 - 227
1111chain 'B' and (resid 2346 through 2359 )BC2346 - 23591 - 14
1212chain 'C' and (resid 266 through 282 )CD266 - 2821 - 17
1313chain 'C' and (resid 283 through 301 )CD283 - 30118 - 36
1414chain 'C' and (resid 302 through 312 )CD302 - 31237 - 47
1515chain 'C' and (resid 313 through 337 )CD313 - 33748 - 72
1616chain 'C' and (resid 338 through 384 )CD338 - 38473 - 119
1717chain 'C' and (resid 385 through 409 )CD385 - 409120 - 144
1818chain 'C' and (resid 410 through 435 )CD410 - 435145 - 170
1919chain 'C' and (resid 436 through 457 )CD436 - 457171 - 192
2020chain 'C' and (resid 458 through 469 )CD458 - 469193 - 204
2121chain 'C' and (resid 470 through 493 )CD470 - 493205 - 228
2222chain 'D' and (resid 2346 through 2360 )DF2346 - 23601 - 15
2323chain 'E' and (resid 266 through 284 )EG266 - 2841 - 19
2424chain 'E' and (resid 285 through 297 )EG285 - 29720 - 32
2525chain 'E' and (resid 298 through 312 )EG298 - 31233 - 47
2626chain 'E' and (resid 313 through 337 )EG313 - 33748 - 72
2727chain 'E' and (resid 338 through 384 )EG338 - 38473 - 119
2828chain 'E' and (resid 385 through 410 )EG385 - 410120 - 145
2929chain 'E' and (resid 411 through 435 )EG411 - 435146 - 170
3030chain 'E' and (resid 436 through 457 )EG436 - 457171 - 192
3131chain 'E' and (resid 458 through 492 )EG458 - 492193 - 227
3232chain 'F' and (resid 2346 through 2360 )FI2346 - 23601 - 15
3333chain 'G' and (resid 266 through 284 )GJ266 - 2841 - 19
3434chain 'G' and (resid 285 through 297 )GJ285 - 29720 - 32
3535chain 'G' and (resid 298 through 312 )GJ298 - 31233 - 47
3636chain 'G' and (resid 313 through 337 )GJ313 - 33748 - 72
3737chain 'G' and (resid 338 through 368 )GJ338 - 36873 - 103
3838chain 'G' and (resid 369 through 393 )GJ369 - 393104 - 128
3939chain 'G' and (resid 394 through 435 )GJ394 - 435129 - 170
4040chain 'G' and (resid 436 through 457 )GJ436 - 457171 - 192
4141chain 'G' and (resid 458 through 469 )GJ458 - 469193 - 204
4242chain 'G' and (resid 470 through 493 )GJ470 - 493205 - 228
4343chain 'H' and (resid 2346 through 2359 )HL2346 - 23591 - 14

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