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- PDB-7loo: S-adenosyl methionine transferase cocrystallized with ATP -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 7loo
TitleS-adenosyl methionine transferase cocrystallized with ATP
ComponentsS-adenosylmethionine synthase
KeywordsTRANSFERASE / S-adenosyl methionine transferase
Function / homology
Function and homology information


methionine adenosyltransferase / methionine adenosyltransferase activity / S-adenosylmethionine biosynthetic process / one-carbon metabolic process / magnesium ion binding / ATP binding / cytoplasm
Similarity search - Function
S-adenosylmethionine synthetase / S-adenosylmethionine synthetase, N-terminal / S-adenosylmethionine synthetase, central domain / S-adenosylmethionine synthetase, C-terminal / S-adenosylmethionine synthetase, conserved site / S-adenosylmethionine synthetase superfamily / S-adenosylmethionine synthetase, N-terminal domain / S-adenosylmethionine synthetase, central domain / S-adenosylmethionine synthetase, C-terminal domain / S-adenosylmethionine synthase signature 1. / S-adenosylmethionine synthase signature 2.
Similarity search - Domain/homology
: / PHOSPHATE ION / PYROPHOSPHATE 2- / S-ADENOSYLMETHIONINE / S-adenosylmethionine synthase
Similarity search - Component
Biological speciesEscherichia coli 908573 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.95 Å
AuthorsJackson, C.J. / Tan, L.L. / Laurino, P.
CitationJournal: Jacs Au / Year: 2021
Title: Substrate Dynamics Contribute to Enzymatic Specificity in Human and Bacterial Methionine Adenosyltransferases.
Authors: Gade, M. / Tan, L.L. / Damry, A.M. / Sandhu, M. / Brock, J.S. / Delaney, A. / Villar-Briones, A. / Jackson, C.J. / Laurino, P.
History
DepositionFeb 10, 2021Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 15, 2021Provider: repository / Type: Initial release
Revision 1.1Mar 2, 2022Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
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

Downloads & links

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Assembly

Deposited unit
A: S-adenosylmethionine synthase
B: S-adenosylmethionine synthase
Q: S-adenosylmethionine synthase
R: S-adenosylmethionine synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)172,37839
Polymers167,9944
Non-polymers4,38435
Water11,440635
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area22910 Å2
ΔGint-135 kcal/mol
Surface area44410 Å2
MethodPISA
Unit cell
Length a, b, c (Å)67.922, 117.780, 113.210
Angle α, β, γ (deg.)90.000, 107.519, 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 , 1 types, 4 molecules ABQR

#1: Protein
S-adenosylmethionine synthase / AdoMet synthase / MAT / Methionine adenosyltransferase


Mass: 41998.508 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli 908573 (bacteria) / Gene: metK, HMPREF1611_00479 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: V0ZE41, methionine adenosyltransferase

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Non-polymers , 7 types, 670 molecules

#2: Chemical
ChemComp-POP / PYROPHOSPHATE 2-


Mass: 175.959 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: H2O7P2
#3: Chemical
ChemComp-PO4 / PHOSPHATE ION


Mass: 94.971 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: PO4
#4: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Mg
#5: Chemical
ChemComp-K / POTASSIUM ION


Mass: 39.098 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Formula: K
#6: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 9 / Source method: isolated from a natural source / Formula: C2H6O2
#7: Chemical
ChemComp-SAM / S-ADENOSYLMETHIONINE


Mass: 398.437 Da / Num. of mol.: 6 / Source method: isolated from a natural source / Formula: C15H22N6O5S / Feature type: SUBJECT OF INVESTIGATION
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 635 / 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: 2.61 Å3/Da / Density % sol: 52.87 %
Crystal growTemperature: 293.15 K / Method: vapor diffusion, hanging drop
Details: 0.1 M Bis-Tris 6.5, 15% ethylene glycol, PEG 3350 20%

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.9537 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Aug 28, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9537 Å / Relative weight: 1
ReflectionResolution: 1.95→39.79 Å / Num. obs: 123360 / % possible obs: 99.9 % / Redundancy: 7 % / Biso Wilson estimate: 30.92 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.151 / Net I/σ(I): 8.2
Reflection shellResolution: 1.95→1.98 Å / Num. unique obs: 6027 / CC1/2: 0.445

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Processing

Software
NameVersionClassification
PHENIX1.17.1_3660refinement
PHENIX1.17.1_3660refinement
XDSdata reduction
Aimlessdata scaling
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1P7L
Resolution: 1.95→35.99 Å / SU ML: 0.2298 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 21.5247
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2066 6216 5.04 %
Rwork0.1702 117084 -
obs0.172 123300 99.9 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 61.21 Å2
Refinement stepCycle: LAST / Resolution: 1.95→35.99 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms11623 0 266 635 12524
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.006712186
X-RAY DIFFRACTIONf_angle_d0.881416553
X-RAY DIFFRACTIONf_chiral_restr0.05681848
X-RAY DIFFRACTIONf_plane_restr0.00552145
X-RAY DIFFRACTIONf_dihedral_angle_d23.24864408
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.95-1.970.36862110.32563832X-RAY DIFFRACTION99.63
1.97-20.30672340.30493915X-RAY DIFFRACTION99.78
2-2.020.29871970.29783840X-RAY DIFFRACTION99.95
2.02-2.050.30882010.2743893X-RAY DIFFRACTION99.88
2.05-2.070.2992170.27273859X-RAY DIFFRACTION99.9
2.07-2.10.2682160.25953891X-RAY DIFFRACTION100
2.1-2.130.30531990.25413932X-RAY DIFFRACTION99.88
2.13-2.160.29271720.23693918X-RAY DIFFRACTION99.95
2.16-2.20.23062030.22563931X-RAY DIFFRACTION99.98
2.2-2.230.23592170.21573844X-RAY DIFFRACTION99.98
2.23-2.270.21221730.20083957X-RAY DIFFRACTION99.95
2.27-2.310.23381710.19833926X-RAY DIFFRACTION99.98
2.31-2.360.21111810.18643911X-RAY DIFFRACTION100
2.36-2.40.20972180.1813904X-RAY DIFFRACTION99.98
2.4-2.460.22062270.17533866X-RAY DIFFRACTION99.98
2.46-2.510.20942450.17583916X-RAY DIFFRACTION99.98
2.51-2.580.22221780.1683867X-RAY DIFFRACTION99.98
2.58-2.650.19142090.16583902X-RAY DIFFRACTION99.98
2.65-2.720.18892470.15273900X-RAY DIFFRACTION99.95
2.72-2.810.18872450.15093854X-RAY DIFFRACTION99.95
2.81-2.910.17892100.15083884X-RAY DIFFRACTION99.95
2.91-3.030.20192110.16083896X-RAY DIFFRACTION100
3.03-3.170.20612120.15743880X-RAY DIFFRACTION99.8
3.17-3.330.1872290.163908X-RAY DIFFRACTION99.83
3.33-3.540.19672000.14683923X-RAY DIFFRACTION99.71
3.54-3.820.1711960.14393925X-RAY DIFFRACTION99.98
3.82-4.20.19862040.14073931X-RAY DIFFRACTION99.95
4.2-4.810.16151680.13053971X-RAY DIFFRACTION99.93
4.81-6.050.19512180.15133921X-RAY DIFFRACTION99.81
6.05-35.990.19532070.16473987X-RAY DIFFRACTION99.34
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)
11.37450697031-0.346190211054-0.04339485850271.64750557711-0.07206912364980.4273156371650.0804654035550.05684869945050.133332321102-0.142354005413-0.0973053714335-0.221034846042-0.03290995176490.08453830812580.01699892541720.158654040644-0.003696312271590.008753184280040.1991829479630.01507141003690.30721372248710.29206281833.737795069848.9978893736
23.01422374976-0.927796824161-0.8946953927053.139631928060.755739518923.03409545243-0.129066728629-0.41633050132-0.3107043649110.3515370489350.108783278116-0.2540007468610.1964327450180.1679694963510.02100335954540.1728951345740.0278075874636-0.05694909669990.2458039720320.1006497231890.39518080921814.8772277867-19.413383902161.6370677632
31.35120632767-0.494993972083-0.2296593743732.456469718350.1550366866950.201444796033-0.0490654976563-0.3094610663590.05584107860770.313691053360.0712778142569-0.1156230797060.002770409934440.0612905685075-0.02494989770710.193218564068-0.00433456222924-0.03628261531080.252951913918-0.01039748340450.2772250214466.786461394623.1210280658364.0158155848
41.94780116060.1955258734720.1890543093714.455975281450.7646768746812.43254496640.044228076151-0.5015731774280.3678307283090.7222051451070.0409086267586-0.517940918654-0.1176588976840.31158767459-0.07157805207050.286576475913-0.0500294487448-0.1076986533850.378652352798-0.06097850378630.56506034359115.865100755912.033641470167.4996447343
51.24398748569-1.199741420421.567958907381.37229374013-0.4648221124895.419780831630.01835800796721.12889757050.418011021428-0.850473983652-0.03958350591720.0314394279026-0.742466049481-0.05548076405380.1204471841760.9530000483780.2114093115170.1245827246360.8256293973530.167502638750.364920092148-0.46936912082211.05967591712.9651782788
68.62092372216-0.0874202969378-2.37413983773.35864432242-0.02116893714584.523283032880.2084353746980.5258617398770.260146009431-0.575057370614-0.105722790945-0.241542704303-0.2634437238740.446097622612-0.1019741769240.5764852609670.0523958235440.04788327108080.4981973133720.0906533630240.2459844776635.016620188699.4400732417525.2586627274
70.572902852998-0.0759805182340.9576589693521.50256585181-0.3248920519752.523110357490.2985901506981.109501042790.294011499841-0.849021960124-0.244051774235-0.036531778374-0.653448639017-0.331379793640.0172032542971.327962282050.3581580678310.02011630855171.2022245520.2558453273030.499052864778-5.9185381958712.90356032744.41466085364
80.9029452184311.26906662707-1.852319924782.47420675525-1.689656861255.33579613408-0.08339156430581.35027907710.560922029572-1.0630341506-0.3611178443940.565745432753-0.279317355123-0.6593622521460.3408352037311.488599831810.533953103705-0.2679622806611.510169270980.198070698370.799225015747-21.533239038819.02554936041.53292130468
90.38041442860.8211751974330.1385373004911.792755055290.507778826073.137147584260.09425322733160.9018670182220.0768166920335-0.710339628558-0.131735211290.264073740256-0.13095063092-0.1919141419150.04368391755790.8812746025550.21822708022-0.04534731650050.9194656394490.1157457488070.413545754774-5.958602386976.0693742063210.2728346712
100.2957460782610.345953657818-0.4861257976611.55876026639-0.7184084308850.8100262118720.04061958132961.265214646330.195640410446-0.7528558507030.02714000729040.1945480001110.219588325476-0.496190164631-0.08899963720251.549417246780.4850113030180.4282767253131.699974306060.3376889310290.10251997628610.05157383278.88011431081-4.28490719959
110.276628750380.712276207032-0.7548626922491.96894297432-2.174569856852.617328836040.3022973529050.674856636709-0.410202619872-0.996124236384-0.239397515935-0.540456857664-0.06644988618120.7607260395880.1629079185731.373535700280.2503743018150.3690531885781.646243017810.1766558560760.63406422846317.44392199866.11823844395-6.71109929224
121.61017565551.08966996289-0.6658823182980.754342054678-0.6948868927962.10119847912-0.06112889616750.8291920086680.406760165668-1.04918947963-0.266792463668-0.360179221897-1.084704550740.5234988969060.01092614700661.568446365590.2192229969660.3726880019151.312601754760.4219469520370.5903445659399.8593048798117.786255681.6444983437
131.57710535261-0.213970889230.2919326298962.281292294880.5891956050511.376206668350.1188506892590.0793405977627-0.150460487882-0.233913842228-0.1366247525190.2208165585780.0339961878449-0.1351392395140.02848480260.1683832596680.0182267185574-0.02807788234630.2145753519890.007679701521870.341532501935-10.3541789708-3.5708220163547.672150854
141.15818245628-0.1588256964830.07863375440741.528600386950.04511584222560.7706921699340.05106902902170.0458616042324-0.143206568508-0.092821292488-0.04837166001010.2506325461030.00385432877821-0.117705829597-0.0198098213920.14359227722-0.0116624543437-0.01061888892280.211367498178-0.0165535566750.31841153921-10.3799156946-6.0818143156750.0537990975
153.25343643169-0.9716086734140.7814601054923.10242013586-0.8875240444173.24978812279-0.144580934393-0.4145890834670.3173041880510.3965455381150.09488058857690.305435188362-0.216059600924-0.2030139749990.04567389280840.1814122084670.0274503421260.05694556614820.235037239482-0.09218389865360.380165275784-15.03633574818.161776907461.6123851546
161.17316968084-0.2676545275640.1112794107142.7437753681-0.3110620408310.264555540014-0.033821788469-0.1997609232820.03150625325080.2284041256660.05649987156790.157642617791-0.00902749322879-0.0776467371265-0.04044952852210.170423954553-0.006107039896610.02891211874050.22713717263-0.00169147410070.277880979194-7.69788324014-1.7833702493461.5500754381
172.13358639292-0.241333101056-1.126405642894.775469386212.667955844575.622707654040.0455817342378-0.850638432901-0.3895291667280.9700218705590.1056810487750.07900692354150.179191069813-0.2493580628160.01965523068190.3715006972170.05262588095960.02968849262520.5287654279290.1173333793030.250242776646-4.19460307926-13.92542451874.4654893307
182.276946729060.129142120921-0.1262787639034.5831596642-0.9554510408292.643846342170.0512149944256-0.473564466171-0.3341097702750.6646462745650.08434795424440.547236027610.0971626413509-0.288755832326-0.1195038325190.256255980246-0.0369285895550.09137917254760.3521147689110.06560189826960.537340750251-16.1678253053-13.040130216867.1830491701
192.21617471138-1.38627356977-2.262204853731.345790921480.2243802103595.013232803210.08679079206751.13766939325-0.280182570369-0.875061715339-0.08000241822170.09193578308010.7780805181060.001200128382460.1632562778040.9820972025330.229262088753-0.1134833408420.867748978315-0.1962189330040.3555588021620.439837034837-12.267552685512.9632667629
208.075224838920.4294256487511.809777042643.001054553010.2594809531733.644612386810.1747238278070.733100021267-0.197793794483-0.564212559576-0.1254627667240.2169603903360.26969870486-0.27936896519-0.05345067272230.5996838771740.0471511167086-0.07426517818570.483656680089-0.1060751945370.270948287473-5.05447039688-10.67060316725.2584272382
210.1907984283820.0751396579852-0.3398955150711.288444381870.125284521083.134289159450.2107376671390.997189105966-0.259719390067-0.825967899605-0.1927037494970.008247355476750.5364754596260.3088411684360.02889443762941.287067702870.299156496120.0004509717842841.16188590509-0.1928908601850.5149245670016.06662727665-14.21009935144.66534195155
220.3165324124920.506276790439-0.149985270871.17670151818-0.3815788801031.849254159190.3716235520161.16820412554-0.127010106384-1.10391968194-0.357584031578-0.3580503009120.1967462996520.163684872179-0.0003167891449031.251698493160.423157118532-0.00349790368261.29178005131-0.2424435381310.3788639896455.23410022148-11.37320629363.90229486509
231.665682505581.25120794775-0.2271771752851.750031201361.645680045874.85422958672-0.1291568393021.39596094986-0.203647201043-1.01139226202-0.2768879474850.29825249440.0196601676113-0.5032739455950.4993913939711.417932603560.2066421715-0.1705042325331.53360187655-0.1351439475490.595176303048-13.5620674241-3.33858518801-8.49355455055
242.182535931021.548451144630.3100546261811.488484140861.590774553544.957974752270.1416318535830.8760027282530.0136147303751-0.781046122946-0.1220947884020.4402057131150.998290271405-0.851186850085-0.02691064330571.371085024970.089329215132-0.2960802505021.30069528104-0.2506884806140.628001372549-13.931049069-15.5082384073-0.887874077821
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 3 through 135 )
2X-RAY DIFFRACTION2chain 'A' and (resid 136 through 224 )
3X-RAY DIFFRACTION3chain 'A' and (resid 225 through 321 )
4X-RAY DIFFRACTION4chain 'A' and (resid 322 through 381 )
5X-RAY DIFFRACTION5chain 'B' and (resid 3 through 33 )
6X-RAY DIFFRACTION6chain 'B' and (resid 34 through 106 )
7X-RAY DIFFRACTION7chain 'B' and (resid 107 through 194 )
8X-RAY DIFFRACTION8chain 'B' and (resid 195 through 220 )
9X-RAY DIFFRACTION9chain 'B' and (resid 221 through 269 )
10X-RAY DIFFRACTION10chain 'B' and (resid 270 through 300 )
11X-RAY DIFFRACTION11chain 'B' and (resid 301 through 344 )
12X-RAY DIFFRACTION12chain 'B' and (resid 345 through 380 )
13X-RAY DIFFRACTION13chain 'Q' and (resid 3 through 63 )
14X-RAY DIFFRACTION14chain 'Q' and (resid 64 through 135 )
15X-RAY DIFFRACTION15chain 'Q' and (resid 136 through 224 )
16X-RAY DIFFRACTION16chain 'Q' and (resid 225 through 300 )
17X-RAY DIFFRACTION17chain 'Q' and (resid 301 through 321 )
18X-RAY DIFFRACTION18chain 'Q' and (resid 322 through 380 )
19X-RAY DIFFRACTION19chain 'R' and (resid 3 through 33 )
20X-RAY DIFFRACTION20chain 'R' and (resid 34 through 106 )
21X-RAY DIFFRACTION21chain 'R' and (resid 107 through 194 )
22X-RAY DIFFRACTION22chain 'R' and (resid 195 through 300 )
23X-RAY DIFFRACTION23chain 'R' and (resid 301 through 321 )
24X-RAY DIFFRACTION24chain 'R' and (resid 322 through 379 )

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