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- PDB-7un0: Structure of MAP kinase phosphatase 5 in complex with 3,3-dimethy... -

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Basic information

Entry
Database: PDB / ID: 7un0
TitleStructure of MAP kinase phosphatase 5 in complex with 3,3-dimethyl-1-((9-chloro-5,6-dihydrobenzo[h]quinazolin-2-yl)thio)butan-2-one, an allosteric inhibitor
ComponentsDual specificity protein phosphatase 10
KeywordsHYDROLASE/INHIBITOR / phosphatase / protein-tyrosine phosphatase / ddual specificity phosphatase / phosphatase-inhibitor complex / HYDROLASE-INHIBITOR complex
Function / homology
Function and homology information


negative regulation of epithelium regeneration / MAP kinase phosphatase activity / protein tyrosine/threonine phosphatase activity / MAP kinase tyrosine phosphatase activity / MAP kinase tyrosine/serine/threonine phosphatase activity / regulation of adaptive immune response / regulation of brown fat cell differentiation / negative regulation of epithelial cell migration / negative regulation of p38MAPK cascade / negative regulation of oligodendrocyte differentiation ...negative regulation of epithelium regeneration / MAP kinase phosphatase activity / protein tyrosine/threonine phosphatase activity / MAP kinase tyrosine phosphatase activity / MAP kinase tyrosine/serine/threonine phosphatase activity / regulation of adaptive immune response / regulation of brown fat cell differentiation / negative regulation of epithelial cell migration / negative regulation of p38MAPK cascade / negative regulation of oligodendrocyte differentiation / Signaling by MAPK mutants / RAF-independent MAPK1/3 activation / JUN kinase binding / dephosphorylation / negative regulation of stress-activated MAPK cascade / negative regulation of JNK cascade / positive regulation of regulatory T cell differentiation / mitogen-activated protein kinase p38 binding / protein-serine/threonine phosphatase / protein serine/threonine phosphatase activity / phosphatase activity / oligodendrocyte differentiation / negative regulation of respiratory burst involved in inflammatory response / stress-activated MAPK cascade / protein-tyrosine-phosphatase / negative regulation of cell migration / negative regulation of ERK1 and ERK2 cascade / negative regulation of epithelial cell proliferation / Negative regulation of MAPK pathway / response to lipopolysaccharide / signal transduction / nucleoplasm / nucleus / cytoplasm / cytosol
Similarity search - Function
Mitogen-activated protein (MAP) kinase phosphatase / Dual specificity phosphatase, catalytic domain / Dual specificity phosphatase, catalytic domain / Dual specificity phosphatase, catalytic domain / Rhodanese Homology Domain / Dual specificity protein phosphatase domain profile. / Dual specificity protein phosphatase domain / Rhodanese-like domain / Rhodanese domain profile. / Rhodanese-like domain superfamily ...Mitogen-activated protein (MAP) kinase phosphatase / Dual specificity phosphatase, catalytic domain / Dual specificity phosphatase, catalytic domain / Dual specificity phosphatase, catalytic domain / Rhodanese Homology Domain / Dual specificity protein phosphatase domain profile. / Dual specificity protein phosphatase domain / Rhodanese-like domain / Rhodanese domain profile. / Rhodanese-like domain superfamily / Rhodanese-like domain / Tyrosine specific protein phosphatases active site. / Protein-tyrosine phosphatase, active site / Tyrosine specific protein phosphatases domain profile. / Tyrosine-specific protein phosphatases domain / Protein-tyrosine phosphatase-like
Similarity search - Domain/homology
Chem-NV3 / Dual specificity protein phosphatase 10
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3 Å
AuthorsGannam, Z.T.K. / Jamali, H. / Lolis, E. / Anderson, K.S. / Ellman, J.A. / Bennett, A.M.
Funding support United States, 4items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of Arthritis and Musculoskeletal and Skin Diseases (NIH/NIAMS)AR66003 United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)GM122473 United States
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)AI055403 United States
National Institutes of Health/National Institute on Minority Health and Health Disparities (NIH/NIMHD)MD122473 United States
CitationJournal: Eur.J.Med.Chem. / Year: 2022
Title: Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Authors: Gannam, Z.T.K. / Jamali, H. / Kweon, O.S. / Herrington, J. / Shillingford, S.R. / Papini, C. / Gentzel, E. / Lolis, E. / Bennett, A.M. / Ellman, J.A. / Anderson, K.S.
History
DepositionApr 8, 2022Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 5, 2022Provider: repository / Type: Initial release
Revision 1.1Nov 23, 2022Group: Data collection / Category: diffrn_source
Item: _diffrn_source.pdbx_synchrotron_beamline / _diffrn_source.type
Revision 1.2Oct 18, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Dual specificity protein phosphatase 10
B: Dual specificity protein phosphatase 10
C: Dual specificity protein phosphatase 10
D: Dual specificity protein phosphatase 10
E: Dual specificity protein phosphatase 10
F: Dual specificity protein phosphatase 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)106,76912
Polymers104,7006
Non-polymers2,0696
Water00
1
A: Dual specificity protein phosphatase 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,7952
Polymers17,4501
Non-polymers3451
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Dual specificity protein phosphatase 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,7952
Polymers17,4501
Non-polymers3451
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Dual specificity protein phosphatase 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,7952
Polymers17,4501
Non-polymers3451
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Dual specificity protein phosphatase 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,7952
Polymers17,4501
Non-polymers3451
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
E: Dual specificity protein phosphatase 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,7952
Polymers17,4501
Non-polymers3451
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
F: Dual specificity protein phosphatase 10
hetero molecules


Theoretical massNumber of molelcules
Total (without water)17,7952
Polymers17,4501
Non-polymers3451
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)97.078, 100.045, 135.375
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Space group name HallP2ac2ab
Symmetry operation#1: x,y,z
#2: x+1/2,-y+1/2,-z
#3: -x,y+1/2,-z+1/2
#4: -x+1/2,-y,z+1/2
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and resid 322 through 465)
d_2ens_1(chain "B" and resid 322 through 465)
d_3ens_1(chain "C" and resid 322 through 465)
d_4ens_1(chain "D" and resid 322 through 465)
d_5ens_1(chain "E" and resid 322 through 465)
d_6ens_1(chain "F" and resid 322 through 465)

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1LEUGLYA3 - 146
d_21ens_1LEUGLYC1 - 144
d_31ens_1LEUGLYE2 - 145
d_41ens_1LEUGLYG3 - 146
d_51ens_1LEUGLYI3 - 146
d_61ens_1LEUGLYK3 - 146

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Components

#1: Protein
Dual specificity protein phosphatase 10 / Mitogen-activated protein kinase phosphatase 5 / MKP-5


Mass: 17449.961 Da / Num. of mol.: 6 / Fragment: UNP residues 320-467
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: DUSP10, MKP5 / Production host: Escherichia coli BL21(DE3) (bacteria)
References: UniProt: Q9Y6W6, protein-serine/threonine phosphatase, protein-tyrosine-phosphatase
#2: Chemical
ChemComp-NV3 / 1-[(9-chlorobenzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one


Mass: 344.858 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C18H17ClN2OS / Feature type: SUBJECT OF INVESTIGATION
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: 3.24 Å3/Da / Density % sol: 62.04 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 7
Details: 100 mM HEPES, pH 7.0, 200 mM ammonium acetate, 25% w/v PEG3350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: NSLS-II / Beamline: 17-ID-1 / Wavelength: 0.9792 Å
DetectorType: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Mar 20, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9792 Å / Relative weight: 1
ReflectionResolution: 3→48.55 Å / Num. obs: 27028 / % possible obs: 99.75 % / Redundancy: 6.7 % / Biso Wilson estimate: 64.16 Å2 / CC1/2: 0.993 / Rmerge(I) obs: 0.2099 / Net I/σ(I): 7.55
Reflection shellResolution: 3→3.107 Å / Redundancy: 6.6 % / Rmerge(I) obs: 1.211 / Num. unique obs: 2641 / CC1/2: 0.598 / % possible all: 98.65

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Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
XDSdata reduction
XDSdata scaling
PHASERphasing
Cootmodel building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 6MC1

6mc1


Resolution: 3→48.55 Å / SU ML: 0.3514 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 21.9391
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2137 2009 7.43 %
Rwork0.1741 25012 -
obs0.177 27021 99.4 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 65.31 Å2
Refinement stepCycle: LAST / Resolution: 3→48.55 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7128 0 138 0 7266
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00327434
X-RAY DIFFRACTIONf_angle_d0.524910064
X-RAY DIFFRACTIONf_chiral_restr0.04071079
X-RAY DIFFRACTIONf_plane_restr0.00321299
X-RAY DIFFRACTIONf_dihedral_angle_d18.98362762
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS0.559541867543
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS0.479509702317
ens_1d_4AX-RAY DIFFRACTIONTorsion NCS0.470462597563
ens_1d_5AX-RAY DIFFRACTIONTorsion NCS0.459565238273
ens_1d_6AX-RAY DIFFRACTIONTorsion NCS0.638010147235
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3-3.070.3591320.32441640X-RAY DIFFRACTION92.73
3.07-3.150.3561480.26591758X-RAY DIFFRACTION99.95
3.15-3.250.30411380.24521789X-RAY DIFFRACTION99.9
3.25-3.350.29491420.23941763X-RAY DIFFRACTION100
3.35-3.470.28711450.23441788X-RAY DIFFRACTION99.95
3.47-3.610.22921410.20631755X-RAY DIFFRACTION99.95
3.61-3.770.26891420.21071777X-RAY DIFFRACTION99.84
3.77-3.970.21431380.16931792X-RAY DIFFRACTION100
3.97-4.220.18871430.15081788X-RAY DIFFRACTION99.95
4.22-4.550.17511470.13361794X-RAY DIFFRACTION100
4.55-50.15361470.12581796X-RAY DIFFRACTION100
5-5.730.19991440.14861813X-RAY DIFFRACTION99.9
5.73-7.210.21461460.17541840X-RAY DIFFRACTION100
7.21-48.550.14591560.1351919X-RAY DIFFRACTION99.43
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)
15.612394592460.4117286873232.510309835447.043847019343.870389826234.831778621940.23574298527-0.67214412083-0.2992695348550.927401290383-0.02877784165620.675722718560.519602172847-0.430624961509-0.196271948490.475941145125-0.06744378243180.01936427321740.4089360541680.08804374086330.390155620256-20.992328368913.7290982101-29.230599911
29.41672708642-0.313562561619-0.6042251324314.774639258371.118918111584.4145920950.153198427711-0.01991878284340.0847059101522-0.347284018743-0.0270075426608-0.0684142785746-0.309769586699-0.100355574099-0.1222256877790.397159055921-0.0183426866680.02646835388160.3397269819550.03352607651960.360918088665-13.1485260419.410812614-36.1994936213
35.06967852722.221424762242.391828544052.327413487340.4670296363175.210202876810.427623192747-1.014675352650.1080562692440.541865664298-0.381243307368-0.0505405832512-0.0388282746366-0.183975655056-0.07421505365140.589536249939-0.110338623636-0.002182358467430.4662361074170.009434888956740.44002371466-10.301196148420.5246873713-23.4622092051
47.33769078811-0.7078974504770.2647540802852.32222600310.3891397917184.474111506050.168118421739-0.1528247247040.5079256557390.271214165493-0.273741766074-1.15414826588-0.9199191123850.5045741609890.1990969455830.633328279873-0.100016122865-0.08047380570530.481905669439-0.03978057855060.4512585445291.6205973105626.8119910926-27.4997221942
57.19644523007-0.941039338741-1.054984584030.4675127506531.429706462325.99961352280.2702874494410.54604719736-0.721731759326-0.4217291655410.177068912471.382557574691.01895423227-0.771148886272-0.2940092449450.508312342891-0.0494467803141-0.1248968948760.4513392785550.002621743226190.39198657479-19.096823194438.9766845809-52.1462689569
64.78704542025-2.07495343296-4.367788281892.520691163261.264341557314.25940463693-0.139524493282-0.192167057865-2.450021001910.70362672733-0.2450140203710.754336077902-0.335566234773-0.5618297438490.7219713600611.39896081801-0.0363089415627-0.1033035876760.498342280366-0.01383757852940.945225668047-12.020357774627.7029364842-51.6165663865
71.601020487681.62757778871-2.477651067982.73048395384-4.488124724898.087611830150.5705536919991.78231515085-1.88256037351-1.67076069766-0.1827124670891.538201163641.8635880078-1.60940524332-0.3559451726390.961108627335-0.108351109927-0.2507612134830.75023116948-0.2072338749160.798187656532-15.950598365430.2844567931-61.3469320642
88.15746861893-5.94422189661.144083105184.96146721784-0.4890762099533.98264487679-0.1214888511210.307250105315-0.111525709231-0.837406636050.3522474935390.1663349143840.4302965328850.0350495703556-0.23714775270.489563545495-0.0588600937778-0.07718793701920.4388014542160.0777044024830.30809516859-6.8881681457435.1187908074-53.6822107695
94.671848083143.854202635494.186896380538.133742322142.40046662564.183990338440.1944515264290.7415474290160.106375664315-0.993100819527-0.374550678218-0.1813357664091.234549286550.5421822891250.1409565123710.7196222665430.1516340428050.03964375110240.6214264356150.0956811802660.406431585622-3.1842099559635.5774013646-59.5573046349
106.75391788303-3.50846855133-2.161143800648.147860847362.483359545092.164017802740.140727581605-0.4409165785170.07436005883251.11186821996-0.184876570424-1.123359601520.5940822771370.1947867491540.1608003504460.520677873846-0.0476904839693-0.07118065403970.4160332729640.03958381931710.474651795388-3.1539886737941.2525518979-38.0353558917
119.24334238453.066507773813.262648682099.077683377583.912224807542.24747392901-0.2984304269781.029058154651.59068754333-0.663260463615-0.782743008756-0.076224961813-0.0463065799360.169781498761.319362435250.416347927030.009191071516310.06013800690450.4595327194050.1026816761380.544927080224-8.6207872818649.3431104608-52.4686586621
126.88384604578-1.4063918381-0.8138663283945.685662799964.54930271229.3416191938-0.01123337841460.208034340450.09354753707160.083577957707-0.3532775193010.242470328227-0.365603150951-0.4032300490.2399294193820.291395022273-0.0179118708488-0.02159252634820.3182219620530.04210530947580.266809658093-13.307586967141.8410253624-47.3068390919
132.74302757435-0.334700191330.8566723828836.247637786513.346632138932.72578532462-0.380054785012-0.3025901960840.849959368719-0.322330811544-0.08404326760280.225655564833-0.506871919059-0.5169482485840.4578012590220.5405063632250.137789143110.0355139570320.5317750709520.005166072605980.636382553266-22.635561438447.7348632198-42.4571267076
149.538150592494.689543361278.505422555916.331085591133.095402516158.442794195220.76325044722-1.02945677222-1.255129820780.183016092591-0.223446835634-0.5481248446190.220604072381-0.821008882483-1.055581835540.445262436237-0.03308990159640.07494030260490.464139660570.1340797256890.605491718716-18.082372143435.8797695277-38.4898891524
153.70338264678-3.365323223194.923390876493.48781121438-4.613668897357.11834254726-0.147891971847-0.6503734988091.082341556431.0910923349-0.545799218763-0.155224543278-1.0014941851-0.2863136829450.7695511851180.7281080292660.0862310952658-0.07195072003520.578020623253-0.005500775171120.624253882924-12.133767521453.2986562382-36.5122166134
163.825253518395.513937597940.05625887959999.034100722930.7960796671116.8903763142-0.04196693546980.0243052690136-1.25139678861-0.373121269894-0.15251115252-0.2995909026710.3464343370590.7430383577260.2261894533760.4809563182820.1211088219290.01738884440220.5627627409-0.0275357054970.59827611470717.962214187624.0413818021-48.6321009571
176.64090456711-1.472472806430.5237267917196.64149390742-3.252629013325.666325231430.138368569477-0.107606089386-0.408910938257-0.263703656712-0.106082377582-0.2682295569590.5204942762090.0883628806728-0.01647510358330.4353709223760.03261978607720.009002623663310.3536172595720.03374333022980.373090250718.8801415937726.8097821081-43.5973334316
188.07111101693-0.93709926754-0.2776264098245.34505747583-3.79796137313.567965369760.0770993573865-0.3826289625540.7335350686040.4485459878680.0143733157151-0.408659296225-0.6603733473730.153325347375-0.1235243149050.577074377021-0.02388520990230.04856644768980.403607805659-0.05583506228990.43620249869215.784277848139.9305029489-47.9198966745
196.877428779410.372880949665-4.678149352542.23847869332-1.880042559845.374552163220.148998322096-0.210844539514-0.450104757052-0.0852446627221-0.227769178146-0.512752066132-0.04146192216340.6152985728010.1175507238780.5191675679240.02271052111060.06818810999790.394067717637-0.03610503323890.44580861135923.602410238632.8828896672-52.7458880066
205.346615373331.068628945395.264881669978.98945073738-0.2419267608515.48016633476-0.3754816396460.07707197920730.873755366806-0.7873723714740.204510613748-1.25949287195-1.735011282320.8903237790480.1957107182290.873003919933-0.148568397330.2935642305280.666051389881-0.005951655637620.78330671456625.626649240646.3912227039-55.1921165667
217.26729999718-2.602309808574.04006771834.4374055111-4.740093718045.81938314260.131066723893-0.143243668258-0.00567097425610.44244512868-0.134604258728-0.391502218195-1.348350153580.5908191800140.005029156554710.670556574384-0.005212665087840.06606285740740.568864177911-0.04239328370160.483244125967-18.076498002955.7094811665-9.07308636667
224.10489576491-0.39227726291-2.320672067656.73609497112-3.604334187757.213803258170.1413997138430.05215064001320.06325410824680.0707362064163-0.276491745196-0.677902881487-0.3295312080970.04768592310580.2299336367750.55822457170.05581832243010.03002719360420.56403051684-0.09985982761010.486632472066-22.166924586352.1755227258-2.6016405895
234.936900776252.39080549233.807715763154.313911991233.488426422413.747106698260.296716003120.287564698971-0.1872491029030.518131577464-0.290025119759-0.3126453151681.22953779339-0.62805411553-0.07968989765220.723276264181-0.05369632222710.1564715753740.4389888467790.01959011636840.44083184107-26.006098168143.9401945685-6.74298754111
241.189860031321.463706237360.3206056615049.54201555746.187847532244.51811969735-0.3657356474780.137220033612-0.1045010392830.0500283442773-0.2199453980521.57548873579-0.654993307086-1.84964037741.047634415680.5582335658230.1775278547510.02522672275291.17384928497-0.1347630656790.666917304743-33.834453580751.5950513675-13.5270232537
255.74228123117-1.95210351077-1.474537562673.785545088891.195925394559.31906647001-0.05392511264920.520584059814-0.424264701951-0.0293438803902-0.2513758816710.400642122533-0.390251778188-0.285489830270.2820192897320.3847812042540.05732286034270.07834205766990.569705680495-0.04927800566290.41095074919-23.78094201650.9605753147-14.9008034301
261.30924056534-0.7091096947561.336679025657.171137405021.33831982389.880265241120.02669044416480.197793242390.0210055672503-0.631691762611-0.1567228452760.0568357818773-1.07104692605-0.9802412782440.1388700934070.6454755897050.1089178774150.1235954554070.712787339497-0.03042028457080.437970992725-19.79650161553.8470668306-23.6749666792
273.33870799437-3.70628239909-0.9134249651647.84173438004-2.161729936492.92833082370.4673050856521.79314000049-0.57261855933-1.27700025942-0.2741902474241.07545184748-0.439750946076-1.62345719087-0.3378727557650.8344507984030.1242178573650.00410126729231.20592246846-0.1826190766440.625002758271-29.232098154345.1719609102-28.4188694546
285.82008695197-3.838194438952.155885628185.20745818184-5.52111135227.03367331717-0.6110932849610.3928171851450.479577013082-0.634315744259-0.0624752576578-0.665500073367-0.4668925638290.8984217079490.7824116201540.706401913108-0.22480387788-0.195075240850.5785056360620.1466435754530.83439897547624.85941445124.3861931491-10.9241830303
298.262442801560.392562321259-1.99385806034.661379610610.9344644207788.35336384543-0.17435200974-0.1524059370961.325959165430.05765942567530.12294350334-0.999827540812-0.5691962442550.958209477909-0.0655494988830.859499224109-0.187778762272-0.3181258056980.6363566498670.06050084658640.89645107297829.504819068926.3092985957-4.44518039987
303.05983118368-4.39663194583-1.501264874567.957563616862.915406302282.302204536190.8652193441-0.222988576655-1.15173148596-0.713751500115-0.238437165207-0.129459059873-0.769357899241-0.192004400843-0.7050233840220.770926501051-0.197632827506-0.2572780586110.5776694302930.15775557410.63319901490225.154168849413.0133498313-2.83217312025
312.903384220631.03534982676-0.6425470682626.08459717875-1.791549393375.0082704044-0.3937265567220.00450315997956-0.04843380309980.0814054071220.197968238584-0.4220364778970.0698197876782-0.1345046816820.1696523579720.774665183279-0.123656681918-0.2196659849890.5504773113840.0429210031970.53556011684919.945376438115.5998385428-0.669674573517
328.366060270742.23019891299-0.8304665665436.07421595056-2.838740743736.44342364869-0.0495870751349-0.6235745854041.587805009431.550354951040.3972136229450.267831103022-0.523000674993-0.321290475974-0.2106675285770.8749697681960.0560814722966-0.286946687890.690796470098-0.03767714371980.74620351650413.852233412626.43846116151.85387307456
336.33641040041-1.084294446083.111360406410.172684487728-0.7780865479773.57822222196-0.4772019848320.7037350962211.026743844470.694667610305-0.20943508836-0.169152256905-0.4052386090260.03758518610730.3576852750960.83329645011-0.251825949228-0.2088381487730.5857379804950.1136694846710.57627936370415.794723358423.6312959812-7.25253631787
347.904699047931.100222340312.865959465859.24941682848-1.334823441316.06341806808-0.5341664249570.1160009110130.840040850291-0.511511583437-0.129177651040.161645244355-0.389706401290.2331533306190.7148296406940.804948664238-0.187884449021-0.3015168380360.4954941661260.2188450605440.6903639439189.0556277752229.5713926086-15.1939392267
359.336602281946.13846931554-1.772715657194.12911733292-1.353358112110.791744183097-0.182110390616-1.428701522150.201648925723-1.58825555571-1.289103931440.2810160045560.3820001357271.214472706541.489926665520.695425139013-0.0917947165105-0.1947189886670.786095679940.05516100536440.55480559713915.05578968318.5345952836-18.1367748179
363.59253610566-4.72131317948-1.104446595267.597834306721.804477000868.47856738219-0.648225138860.0026278739731-0.6652631033650.4779075839960.4846292550151.1606571703-0.361145128709-0.684978702417-0.002402594413610.842944698316-0.22337712842-0.2051361633460.7945773143430.1079526573080.6484439087640.57317928760222.1954434034-7.66904356147
379.59950148836-2.71078506423-6.420014203167.444406672731.006600154694.29927526943-0.239044505164-0.469464880102-0.64473971102-0.440974558383-0.0492351630408-0.02914781411821.07650421460.3374339264410.3900516546140.615929593691-0.0847067962436-0.1359324712430.4443952583470.1086692282930.67847485564613.622680454845.0954533331-12.7363547654
385.706223278945.5942588582-0.3763135415045.819410122710.5518828340652.500234776510.689867761135-0.364038350721-0.3633170239670.0423346893058-1.096267430220.5759049754650.277025222423-0.2864525561.005215382570.912989060963-0.118330781095-0.25850955070.5465680014580.02561380533570.7762693927929.5465560469938.2036233739-20.4365497767
390.191493411656-0.6396257491260.01448001799331.91658056701-0.4866279555773.04104840189-0.366969692665-0.170723668422-0.0542683664734-1.212203493990.01462564914630.3813702405920.176664575596-0.2442215666130.3127750393910.575019497244-0.0730244484727-0.2328116342580.4744151731940.09586565822040.82417593919910.896380870451.032436226-20.5593737612
406.321164805594.145843009834.724888996894.895491111856.644519868779.497030091950.437054378071-0.13419651598-0.7045205663650.21305406565-0.617016703194-0.2708813618660.161441930136-0.4806103534370.4572171819940.610118965351-0.0616812954815-0.2505801470570.3919533553790.07171204940530.7473881489646.0812641147550.2837786961-25.4840011051
419.899316646174.040950853450.159646514854.256563210090.2887989110438.16859838569-0.0227728204090.0529112378740.1205689932950.183304500945-0.004811677608960.602332698931-0.550600169323-0.780811491626-0.06685798954960.4008298524960.0953614089895-0.1148812873430.4110255064540.05205209095080.6585102548257.4749664954160.0757363659-11.9656327324
420.7251189695390.241889912072.024767412193.609225670431.232307146345.281302865380.147817818241-0.2786266878860.07954433213970.313348646737-0.05123101582380.2124810129220.54392487551-0.122681412603-0.13897815810.395701522172-0.0298736433527-0.1106284766080.4986364451710.07292724321760.61584036167813.087594390553.163088798-4.73747404184
435.881128294595.28825986715-5.332119389687.30943020486-3.931185772845.374527821980.703242270709-0.1529635197741.245313723650.9433236067040.2206336165560.182551889875-0.70065067072-0.799994538702-1.080918330760.588201650735-0.0334924931168-0.05274393992870.655514402046-0.0345609611620.64170518428411.013917486565.95222264720.409940804229
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 320 through 362 )AA320 - 3621 - 43
22chain 'A' and (resid 363 through 400 )AA363 - 40044 - 81
33chain 'A' and (resid 401 through 448 )AA401 - 44882 - 129
44chain 'A' and (resid 449 through 467 )AA449 - 467130 - 148
55chain 'B' and (resid 322 through 333 )BC322 - 3331 - 12
66chain 'B' and (resid 334 through 339 )BC334 - 33913 - 18
77chain 'B' and (resid 340 through 345 )BC340 - 34519 - 24
88chain 'B' and (resid 346 through 362 )BC346 - 36225 - 41
99chain 'B' and (resid 363 through 372 )BC363 - 37242 - 51
1010chain 'B' and (resid 373 through 383 )BC373 - 38352 - 62
1111chain 'B' and (resid 384 through 400 )BC384 - 40063 - 79
1212chain 'B' and (resid 401 through 425 )BC401 - 42580 - 104
1313chain 'B' and (resid 426 through 441 )BC426 - 441105 - 120
1414chain 'B' and (resid 442 through 448 )BC442 - 448121 - 127
1515chain 'B' and (resid 449 through 466 )BC449 - 466128 - 145
1616chain 'C' and (resid 321 through 339 )CE321 - 3391 - 19
1717chain 'C' and (resid 340 through 372 )CE340 - 37220 - 52
1818chain 'C' and (resid 373 through 400 )CE373 - 40053 - 80
1919chain 'C' and (resid 401 through 448 )CE401 - 44881 - 128
2020chain 'C' and (resid 449 through 467 )CE449 - 467129 - 147
2121chain 'D' and (resid 320 through 339 )DG320 - 3391 - 20
2222chain 'D' and (resid 340 through 362 )DG340 - 36221 - 43
2323chain 'D' and (resid 363 through 383 )DG363 - 38344 - 64
2424chain 'D' and (resid 384 through 400 )DG384 - 40065 - 81
2525chain 'D' and (resid 401 through 425 )DG401 - 42582 - 106
2626chain 'D' and (resid 426 through 448 )DG426 - 448107 - 129
2727chain 'D' and (resid 449 through 466 )DG449 - 466130 - 147
2828chain 'E' and (resid 320 through 339 )EI320 - 3391 - 20
2929chain 'E' and (resid 340 through 353 )EI340 - 35321 - 34
3030chain 'E' and (resid 354 through 362 )EI354 - 36235 - 43
3131chain 'E' and (resid 363 through 383 )EI363 - 38344 - 64
3232chain 'E' and (resid 384 through 400 )EI384 - 40065 - 81
3333chain 'E' and (resid 401 through 426 )EI401 - 42682 - 107
3434chain 'E' and (resid 427 through 441 )EI427 - 441108 - 122
3535chain 'E' and (resid 442 through 448 )EI442 - 448123 - 129
3636chain 'E' and (resid 449 through 465 )EI449 - 465130 - 146
3737chain 'F' and (resid 320 through 339 )FK320 - 3391 - 20
3838chain 'F' and (resid 340 through 345 )FK340 - 34521 - 26
3939chain 'F' and (resid 346 through 362 )FK346 - 36227 - 43
4040chain 'F' and (resid 363 through 372 )FK363 - 37244 - 53
4141chain 'F' and (resid 373 through 400 )FK373 - 40054 - 81
4242chain 'F' and (resid 401 through 448 )FK401 - 44882 - 129
4343chain 'F' and (resid 449 through 466 )FK449 - 466130 - 147

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