[English] 日本語
Yorodumi
- PDB-7rck: Crystal Structure of PMS2 with Substrate -

+
Open data


ID or keywords:

Loading...

-
Basic information

Entry
Database: PDB / ID: 7rck
TitleCrystal Structure of PMS2 with Substrate
ComponentsMismatch repair endonuclease PMS2
KeywordsHYDROLASE / Mismatch Repair / Variant of Uncertain Significance / ATPase Domain / DNA Repair Enzyme
Function / homology
Function and homology information


single base insertion or deletion binding / Defective Mismatch Repair Associated With MLH1 / Defective Mismatch Repair Associated With PMS2 / MutLalpha complex / somatic recombination of immunoglobulin gene segments / positive regulation of isotype switching to IgA isotypes / positive regulation of isotype switching to IgG isotypes / Mismatch repair (MMR) directed by MSH2:MSH3 (MutSbeta) / Mismatch repair (MMR) directed by MSH2:MSH6 (MutSalpha) / ATP-dependent DNA damage sensor activity ...single base insertion or deletion binding / Defective Mismatch Repair Associated With MLH1 / Defective Mismatch Repair Associated With PMS2 / MutLalpha complex / somatic recombination of immunoglobulin gene segments / positive regulation of isotype switching to IgA isotypes / positive regulation of isotype switching to IgG isotypes / Mismatch repair (MMR) directed by MSH2:MSH3 (MutSbeta) / Mismatch repair (MMR) directed by MSH2:MSH6 (MutSalpha) / ATP-dependent DNA damage sensor activity / somatic hypermutation of immunoglobulin genes / mismatch repair / TP53 Regulates Transcription of DNA Repair Genes / endonuclease activity / Hydrolases; Acting on ester bonds / response to xenobiotic stimulus / ATP hydrolysis activity / DNA binding / nucleoplasm / ATP binding / nucleus / cytosol
Similarity search - Function
MutL, C-terminal domain, regulatory subdomain / MutL C terminal dimerisation domain / MutL, C-terminal, dimerisation / MutL, C-terminal domain superfamily / MutL, C-terminal domain, dimerisation subdomain / MutL C terminal dimerisation domain / DNA mismatch repair protein family, N-terminal / DNA mismatch repair protein, S5 domain 2-like / DNA mismatch repair, conserved site / DNA mismatch repair protein MutL/Mlh/Pms ...MutL, C-terminal domain, regulatory subdomain / MutL C terminal dimerisation domain / MutL, C-terminal, dimerisation / MutL, C-terminal domain superfamily / MutL, C-terminal domain, dimerisation subdomain / MutL C terminal dimerisation domain / DNA mismatch repair protein family, N-terminal / DNA mismatch repair protein, S5 domain 2-like / DNA mismatch repair, conserved site / DNA mismatch repair protein MutL/Mlh/Pms / DNA mismatch repair protein, C-terminal domain / DNA mismatch repair proteins mutL / hexB / PMS1 signature. / DNA mismatch repair protein, C-terminal domain / Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase / Histidine kinase/HSP90-like ATPase superfamily / Ribosomal protein S5 domain 2-type fold, subgroup / Ribosomal protein S5 domain 2-type fold
Similarity search - Domain/homology
ADENOSINE-5'-TRIPHOSPHATE / Mismatch repair endonuclease PMS2
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.04 Å
AuthorsD'Arcy, B.M. / Prakash, A.
CitationJournal: Mol Genet Genomic Med / Year: 2022
Title: PMS2 variant results in loss of ATPase activity without compromising mismatch repair.
Authors: D'Arcy, B.M. / Arrington, J. / Weisman, J. / McClellan, S.B. / Yang, Z. / Deivanayagam, C. / Blount, J. / Prakash, A.
History
DepositionJul 7, 2021Deposition site: RCSB / Processing site: RCSB
Revision 1.0Mar 2, 2022Provider: repository / Type: Initial release
Revision 1.1Nov 30, 2022Group: Database references / Category: citation / Item: _citation.journal_volume
Revision 1.2Oct 25, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

-
Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

-
Assembly

Deposited unit
A: Mismatch repair endonuclease PMS2
B: Mismatch repair endonuclease PMS2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)82,0896
Polymers81,0262
Non-polymers1,0634
Water6,197344
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)74.684, 75.385, 135.313
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 33 through 58 or (resid 59...
d_2ens_1(chain "B" and (resid 33 through 80 or (resid 81...

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1LEUGLUA1 - 53
d_12ens_1ALATYRA57 - 202
d_13ens_1ALATHRA209 - 224
d_14ens_1GLYSERA226 - 276
d_15ens_1GLNASPA285 - 303
d_21ens_1LEUTHRB2 - 216
d_22ens_1GLYASPB218 - 287

NCS oper: (Code: givenMatrix: (-0.0100245310115, 0.999360484378, -0.0343239135571), (0.999033866038, 0.00854063579678, -0.0431090715356), (-0.0427883545661, -0.034722900283, -0.998480584142)Vector: - ...NCS oper: (Code: given
Matrix: (-0.0100245310115, 0.999360484378, -0.0343239135571), (0.999033866038, 0.00854063579678, -0.0431090715356), (-0.0427883545661, -0.034722900283, -0.998480584142)
Vector: -17.4130134167, 17.1923825483, -100.740634327)

-
Components

#1: Protein Mismatch repair endonuclease PMS2 / DNA mismatch repair protein PMS2 / PMS1 protein homolog 2


Mass: 40513.230 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: PMS2, PMSL2 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): Rosetta2 (DE3 pLysS)
References: UniProt: P54278, Hydrolases; Acting on ester bonds
#2: Chemical ChemComp-ATP / ADENOSINE-5'-TRIPHOSPHATE / Adenosine triphosphate


Mass: 507.181 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C10H16N5O13P3 / Feature type: SUBJECT OF INVESTIGATION / Comment: ATP, energy-carrying molecule*YM
#3: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg / Feature type: SUBJECT OF INVESTIGATION
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 344 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY

-
Experimental details

-
Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

-
Sample preparation

CrystalDensity Matthews: 2.35 Å3/Da / Density % sol: 47.67 %
Crystal growTemperature: 289.15 K / Method: vapor diffusion, hanging drop / pH: 5.8
Details: 1:1 7.5 mg/mL protein with 8% v/v Tacsimate, pH 5.8, 25% w/v PEG3350

-
Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-B / Wavelength: 1.03317 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Mar 5, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.03317 Å / Relative weight: 1
ReflectionResolution: 2.04→38.71 Å / Num. obs: 49151 / % possible obs: 99.51 % / Redundancy: 6.2 % / Biso Wilson estimate: 37.5 Å2 / CC1/2: 0.998 / CC star: 0.999 / Rmerge(I) obs: 0.06932 / Rpim(I) all: 0.03014 / Rrim(I) all: 0.07579 / Χ2: 1 / Net I/σ(I): 12.59
Reflection shellResolution: 2.04→2.113 Å / Redundancy: 5.6 % / Rmerge(I) obs: 0.5479 / Mean I/σ(I) obs: 1.66 / Num. unique obs: 4825 / CC1/2: 0.844 / CC star: 0.957 / Rpim(I) all: 0.2504 / Rrim(I) all: 0.6044 / Χ2: 1 / % possible all: 99.32

-
Processing

Software
NameVersionClassification
SAINTdata reduction
SADABSdata scaling
PHASERphasing
PHENIXV1.19refinement
PDB_EXTRACTdata extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 1H7S
Resolution: 2.04→38.71 Å / SU ML: 0.2128 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 23.742
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2344 4792 9.75 %
Rwork0.2132 44354 -
obs0.2152 49146 99.53 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 46.62 Å2
Refinement stepCycle: LAST / Resolution: 2.04→38.71 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4327 0 64 344 4735
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00174471
X-RAY DIFFRACTIONf_angle_d0.46446084
X-RAY DIFFRACTIONf_chiral_restr0.0409716
X-RAY DIFFRACTIONf_plane_restr0.0032783
X-RAY DIFFRACTIONf_dihedral_angle_d13.85411556
Refine LS restraints NCSType: Torsion NCS / Rms dev position: 1.03522866106 Å
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.04-2.060.30361550.29571431X-RAY DIFFRACTION98.27
2.06-2.090.34071490.28141470X-RAY DIFFRACTION99.75
2.09-2.110.34311460.2671473X-RAY DIFFRACTION99.94
2.11-2.140.27031440.27291465X-RAY DIFFRACTION99.88
2.14-2.170.25671440.26541473X-RAY DIFFRACTION99.94
2.17-2.20.3051590.24881479X-RAY DIFFRACTION99.7
2.2-2.230.24661670.2471451X-RAY DIFFRACTION99.94
2.23-2.260.29981440.25711481X-RAY DIFFRACTION99.51
2.26-2.30.25451600.24951438X-RAY DIFFRACTION99.69
2.3-2.340.30441680.24991477X-RAY DIFFRACTION99.88
2.34-2.380.26711650.24781428X-RAY DIFFRACTION99.01
2.38-2.420.2781650.24661495X-RAY DIFFRACTION99.88
2.42-2.470.28661540.23841453X-RAY DIFFRACTION99.32
2.47-2.520.23521700.24211450X-RAY DIFFRACTION100
2.52-2.570.25021670.23541470X-RAY DIFFRACTION99.57
2.57-2.630.26911600.23381450X-RAY DIFFRACTION99.2
2.63-2.70.22971720.2391460X-RAY DIFFRACTION99.21
2.7-2.770.24841480.24721490X-RAY DIFFRACTION99.76
2.77-2.850.26892090.23551417X-RAY DIFFRACTION99.94
2.85-2.940.2351640.221473X-RAY DIFFRACTION99.7
2.94-3.050.24211470.21391495X-RAY DIFFRACTION99.88
3.05-3.170.22351560.21641479X-RAY DIFFRACTION99.45
3.17-3.310.20951700.21490X-RAY DIFFRACTION99.58
3.31-3.490.2371250.19261498X-RAY DIFFRACTION98.9
3.49-3.710.21731620.19731491X-RAY DIFFRACTION99.64
3.71-3.990.20191520.19351519X-RAY DIFFRACTION99.29
3.99-4.390.22751200.16921563X-RAY DIFFRACTION100
4.39-5.030.17541650.17071521X-RAY DIFFRACTION99.94
5.03-6.330.26981790.21321514X-RAY DIFFRACTION99.3
6.33-38.710.20932060.21771560X-RAY DIFFRACTION98.06
Refinement TLS params.

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

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
12.622156952710.874034840687-0.7225150762265.46714409747-1.599512332053.18150900131-0.0165602873675-0.0905835457051-0.05862627515570.2281651125760.02586892965520.108451218966-0.140488135350.0103626192069-0.009473417877840.1999156495990.008718544475470.003572273344010.2617389813520.008952520005010.2745825537191.052867220948.83521517357-39.9118138208
24.963732695530.389716159745-0.01672891146587.54893165189-2.119556506086.26174113425-0.27715172911-0.109963855890.5885780833520.548980148372-0.018849030406-0.666102348132-0.8845259163530.3677800570250.2963710510880.428360603456-0.00456318231872-0.1047980043110.4051675648860.01415921564540.42354360706612.28091354728.00892549924-33.4967326644
33.26958199951-0.6523691986890.2970954077175.45956847599-2.08076789613.72321770661-0.07749092153570.0607531079140.0317832099444-0.248483633397-0.112782744619-0.519489532754-0.1388626385580.3122851732790.2168534084610.269991306252-0.01605848108740.01776239157910.336106449868-0.00278045616170.363216930813.75016454657.18357208998-44.4565270951
41.8815058355-1.925245814980.6657064872994.35481849773-1.153608403870.534970782409-0.261630513249-0.313469411947-0.4621206670010.3938415328690.3556795748190.2675980732750.166994132688-0.0942378849837-0.08897111647240.34105067599-0.004210686109280.0630776337670.2534091679970.04915025439390.308306190304-5.02898811311-0.547718424464-32.9891691554
54.71017296433-3.15875919424-1.649115043985.104932331531.470037937314.335789370510.1053874217730.337271275791-0.112073175267-0.273192666973-0.1828670043450.2058213203570.0247984217722-0.2618929599020.06642261416170.21292861611-0.0278054094186-0.02555701142870.2597550024540.02415978398140.245516071562-11.075350533311.6206128232-45.1136975596
63.35434690764-0.748645354636-0.6244793435265.533609313221.541718823790.6019527916860.277186131459-0.09234501542370.2256958706790.652904293651-0.3564473317350.7646999036360.27376673297-0.7031882226910.02832491575740.308726609936-0.0593275640140.1306668368420.3474004347770.02634435755820.457290517223-25.080126911725.8778980643-26.8741124071
73.56093210022-0.488131855962-1.364229897522.29397298601-1.284976868551.51580728977-0.0216690324476-0.337373028464-0.3008261295730.48171204878-0.1379829411220.3061321553120.324702186409-0.1804868881710.06414659859540.343662496103-0.06324983964760.1055337071890.3595485617390.003385972566610.379144225274-22.402543828823.1999993855-24.1425713013
84.12195478014-0.725010778726-1.299707202323.50754382871.198719616793.72165812735-0.01143606665-0.377534767591-0.03621994473660.925490680083-0.07735356981410.4728354491040.703856733886-0.2012469133880.0718040315640.468227838038-0.03141454175770.1119737716570.3517663784380.02416497997620.336664268302-18.237779226318.7200341256-24.4951849024
94.664958375651.01129679229-0.5516002061075.496683724212.415182918525.372534469660.00705775751517-1.11909797703-0.4502213555721.022853774430.01649285353070.5764128137460.410815481553-0.3126769173180.01236809844990.494834653362-0.03251288120020.1731646983810.3606073847310.01723193380420.360392881538-19.473083504825.1627156386-19.2176911148
106.711058846560.859386127776-0.3137786430494.785348681070.5244106710313.93517222256-0.1164657224910.1731547877150.257014127805-0.1702822858170.172011471451-0.212379306365-0.246433012289-0.000978847028239-0.03653032555770.290448605559-0.0175965987604-0.03402666569740.2678180652790.01424363683710.251073663687-7.0970560957420.0332814845-61.5381451709
116.487780440110.9892382133252.427522821583.035689127220.9608363064814.01673049235-0.4882219764940.9663641241160.874542096243-0.3014270752620.238728719074-0.108092126953-0.9240163752420.1602957449720.2424452087710.500730340575-0.0782153757411-0.1361014621390.389971630630.1104963718980.524490311401-8.6274592892432.6469291115-67.4650769367
124.70646964605-0.5678952476780.5937300297472.88915663591-0.5246417922572.57379982529-0.2458335322270.03475349272630.422889369854-0.01259044901820.125583257489-0.0975687257458-0.342619945682-0.01223680897310.1218329265950.3280662122190.0174061791179-0.06340581023520.2697994201630.007004096687630.251365889113-13.698223944928.3413468468-60.9163135781
137.81720186969-1.670004748910.01818308743562.14757646842-0.5954599904331.45029517089-0.1062767370780.704407858486-0.420325890847-0.497362487311-0.003797824050220.216456021201-0.0625554370723-0.03162074720940.115076496330.274777043106-0.0380971376213-0.03539691375740.316531164024-0.04709945231290.30137649873-8.951560051688.54947184496-65.6399645028
145.45713826168-1.32326008727-2.389109851443.082184210160.1375922555952.9822844118-0.164748128417-0.146439797572-0.194758989419-0.02302953425840.0571143764796-0.06947865625330.1124357926950.1280076184220.112127711840.263749881572-0.0392396326713-0.008492410636020.2580435272140.009395778845560.233708921062-4.554691593088.56488502679-55.3610562878
152.39986645297-0.9577093309370.8796731014072.533979536381.343771333361.6712137253-0.4857632061690.550995102045-0.651544820376-0.528259582950.168044890364-0.03351963241010.573083864474-0.418040677120.2104726474290.578196555364-0.2022546976880.1904080326010.453088274844-0.1425199260270.4644923363816.86758943171-4.87398502729-72.7438240133
163.205620646110.279517063476-0.82270908954.928364962621.323639119481.64603278334-0.350803167450.971988357449-0.536664914887-0.7335478232160.1505242077790.1202311362190.639589718299-0.5786027703110.1580278651320.559641758055-0.2244760711080.03769275567960.628022981711-0.1233672549920.3793907200750.923588076088-0.504577397386-76.3511533927
171.83103113038-1.00358683471-0.2911060977382.181142120512.353706896263.00598142678-0.8078071288771.00022330976-0.719672927555-0.8932963672540.477681618542-0.1749830279960.492445760471-0.5572670214380.3278299757630.689500864413-0.2380931806550.1654111947370.609397677627-0.1604954173980.4316508328786.66619435414-3.16192235678-77.4728158748
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 33 through 76 )AA33 - 761 - 44
22chain 'A' and (resid 77 through 117 )AA77 - 11745 - 64
33chain 'A' and (resid 118 through 160 )AA118 - 16065 - 107
44chain 'A' and (resid 161 through 194 )AA161 - 194108 - 141
55chain 'A' and (resid 195 through 231 )AA195 - 231142 - 178
66chain 'A' and (resid 232 through 254 )AA232 - 254179 - 201
77chain 'A' and (resid 255 through 287 )AA255 - 287202 - 234
88chain 'A' and (resid 288 through 331 )AA288 - 331235 - 278
99chain 'A' and (resid 332 through 364 )AA332 - 364279 - 303
1010chain 'B' and (resid 32 through 76 )BB32 - 761 - 45
1111chain 'B' and (resid 77 through 117 )BB77 - 11746 - 62
1212chain 'B' and (resid 118 through 176 )BB118 - 17663 - 121
1313chain 'B' and (resid 177 through 194 )BB177 - 194122 - 139
1414chain 'B' and (resid 195 through 231 )BB195 - 231140 - 176
1515chain 'B' and (resid 232 through 287 )BB232 - 287177 - 226
1616chain 'B' and (resid 288 through 313 )BB288 - 313227 - 252
1717chain 'B' and (resid 314 through 364 )BB314 - 364253 - 287

+
About Yorodumi

-
News

-
Feb 9, 2022. New format data for meta-information of EMDB entries

New format data for meta-information of EMDB entries

  • Version 3 of the EMDB header file is now the official format.
  • The previous official version 1.9 will be removed from the archive.

Related info.:EMDB header

External links:wwPDB to switch to version 3 of the EMDB data model

-
Aug 12, 2020. Covid-19 info

Covid-19 info

URL: https://pdbj.org/emnavi/covid19.php

New page: Covid-19 featured information page in EM Navigator.

Related info.:Covid-19 info / Mar 5, 2020. Novel coronavirus structure data

+
Mar 5, 2020. Novel coronavirus structure data

Novel coronavirus structure data

Related info.:Yorodumi Speices / Aug 12, 2020. Covid-19 info

External links:COVID-19 featured content - PDBj / Molecule of the Month (242):Coronavirus Proteases

+
Jan 31, 2019. EMDB accession codes are about to change! (news from PDBe EMDB page)

EMDB accession codes are about to change! (news from PDBe EMDB page)

  • The allocation of 4 digits for EMDB accession codes will soon come to an end. Whilst these codes will remain in use, new EMDB accession codes will include an additional digit and will expand incrementally as the available range of codes is exhausted. The current 4-digit format prefixed with “EMD-” (i.e. EMD-XXXX) will advance to a 5-digit format (i.e. EMD-XXXXX), and so on. It is currently estimated that the 4-digit codes will be depleted around Spring 2019, at which point the 5-digit format will come into force.
  • The EM Navigator/Yorodumi systems omit the EMD- prefix.

Related info.:Q: What is EMD? / ID/Accession-code notation in Yorodumi/EM Navigator

External links:EMDB Accession Codes are Changing Soon! / Contact to PDBj

+
Jul 12, 2017. Major update of PDB

Major update of PDB

  • wwPDB released updated PDB data conforming to the new PDBx/mmCIF dictionary.
  • This is a major update changing the version number from 4 to 5, and with Remediation, in which all the entries are updated.
  • In this update, many items about electron microscopy experimental information are reorganized (e.g. em_software).
  • Now, EM Navigator and Yorodumi are based on the updated data.

External links:wwPDB Remediation / Enriched Model Files Conforming to OneDep Data Standards Now Available in the PDB FTP Archive

-
Yorodumi

Thousand views of thousand structures

  • Yorodumi is a browser for structure data from EMDB, PDB, SASBDB, etc.
  • This page is also the successor to EM Navigator detail page, and also detail information page/front-end page for Omokage search.
  • The word "yorodu" (or yorozu) is an old Japanese word meaning "ten thousand". "mi" (miru) is to see.

Related info.:EMDB / PDB / SASBDB / Comparison of 3 databanks / Yorodumi Search / Aug 31, 2016. New EM Navigator & Yorodumi / Yorodumi Papers / Jmol/JSmol / Function and homology information / Changes in new EM Navigator and Yorodumi

Read more