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- PDB-9p1h: 100K human S-adenosylmethionine decarboxylase -

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Basic information

Entry
Database: PDB / ID: 9p1h
Title100K human S-adenosylmethionine decarboxylase
Components(S-adenosylmethionine decarboxylase ...) x 2
KeywordsLYASE / polyamine biosynthesis / decarboxylase / AdoMet
Function / homology
Function and homology information


spermine biosynthetic process / adenosylmethionine decarboxylase / adenosylmethionine decarboxylase activity / Metabolism of polyamines / polyamine metabolic process / putrescine binding / spermidine biosynthetic process / identical protein binding / cytosol
Similarity search - Function
S-adenosylmethionine decarboxylase / S-adenosylmethionine decarboxylase, conserved site / : / Adenosylmethionine decarboxylase / S-adenosylmethionine decarboxylase signature. / S-adenosylmethionine decarboxylase, core
Similarity search - Domain/homology
1,4-DIAMINOBUTANE / S-adenosylmethionine decarboxylase proenzyme
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / FOURIER SYNTHESIS / Resolution: 1.81 Å
AuthorsPatel, J.R. / Bonzon, T.J. / Bahkt, T. / Fagbohun, O.O. / Clinger, J.A.
Funding support United States, 1items
OrganizationGrant numberCountry
Cancer Prevention and Research Institute of Texas (CPRIT)RR220081 United States
CitationJournal: Biomolecules / Year: 2025
Title: Multi-Temperature Crystallography of S-Adenosylmethionine Decarboxylase Observes Dynamic Loop Motions
Authors: Patel, J.R. / Bonzon, T.J. / Bakht, T.F. / Fagbohun, O.O. / Clinger, J.A.
History
DepositionJun 10, 2025Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 17, 2025Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: S-adenosylmethionine decarboxylase alpha chain
B: S-adenosylmethionine decarboxylase beta chain
D: S-adenosylmethionine decarboxylase beta chain
C: S-adenosylmethionine decarboxylase alpha chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)80,82011
Polymers80,1234
Non-polymers6977
Water6,521362
1
A: S-adenosylmethionine decarboxylase alpha chain
B: S-adenosylmethionine decarboxylase beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)40,4566
Polymers40,0612
Non-polymers3944
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7440 Å2
ΔGint-37 kcal/mol
Surface area13570 Å2
MethodPISA
2
D: S-adenosylmethionine decarboxylase beta chain
C: S-adenosylmethionine decarboxylase alpha chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)40,3645
Polymers40,0612
Non-polymers3023
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7150 Å2
ΔGint-34 kcal/mol
Surface area13100 Å2
MethodPISA
Unit cell
Length a, b, c (Å)73.855, 55.946, 99.247
Angle α, β, γ (deg.)90.000, 110.882, 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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S-adenosylmethionine decarboxylase ... , 2 types, 4 molecules ACBD

#1: Protein S-adenosylmethionine decarboxylase alpha chain


Mass: 30685.988 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: AMD1, AMD / Production host: Escherichia coli BL21 (bacteria) / References: UniProt: P17707
#2: Protein S-adenosylmethionine decarboxylase beta chain


Mass: 9375.358 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: AMD1, AMD / Production host: Escherichia coli BL21 (bacteria) / References: UniProt: P17707

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Non-polymers , 4 types, 369 molecules

#3: Chemical ChemComp-PUT / 1,4-DIAMINOBUTANE / PUTRESCINE


Mass: 88.151 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C4H12N2 / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER


Mass: 122.143 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C4H12NO3 / Comment: pH buffer*YM
#5: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C3H8O3
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 362 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
Has protein modificationY

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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: 2.39 Å3/Da / Density % sol: 48.45 %
Crystal growTemperature: 295 K / Method: vapor diffusion, sitting drop / pH: 8.5
Details: 4mg/mL enzyme in 200mM NaCl 50mM HEPES pH 7.5 1:1 to reservoir solution containing 4-8% PEG 8000 and 50mM Tris-HCl pH 8.5

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRL / Beamline: BL12-1 / Wavelength: 0.97946 Å
DetectorType: DECTRIS EIGER2 X 16M / Detector: PIXEL / Date: Feb 20, 2025
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97946 Å / Relative weight: 1
ReflectionResolution: 1.81→43.48 Å / Num. obs: 67064 / % possible obs: 96.9 % / Redundancy: 3.4 % / Biso Wilson estimate: 26.81 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.074 / Rpim(I) all: 0.047 / Rrim(I) all: 0.088 / Χ2: 0.79 / Net I/σ(I): 9.4 / Num. measured all: 225636
Reflection shellResolution: 1.81→1.86 Å / Redundancy: 3.4 % / Rmerge(I) obs: 1.671 / Mean I/σ(I) obs: 1.2 / Num. unique obs: 5042 / CC1/2: 0.301 / Rpim(I) all: 1.054 / Rrim(I) all: 1.983 / Χ2: 0.58 / % possible all: 98

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Processing

Software
NameVersionClassification
PHENIX1.21.2_5419refinement
Aimlessdata scaling
xia2data reduction
PDB_EXTRACTdata extraction
PHASERphasing
RefinementMethod to determine structure: FOURIER SYNTHESIS / Resolution: 1.81→43.46 Å / SU ML: 0.2018 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 20.1654
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.1993 3370 5.03 %
Rwork0.1806 63588 -
obs0.1816 66958 96.15 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 35.86 Å2
Refinement stepCycle: LAST / Resolution: 1.81→43.46 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4953 0 56 362 5371
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00695129
X-RAY DIFFRACTIONf_angle_d0.81596910
X-RAY DIFFRACTIONf_chiral_restr0.0498744
X-RAY DIFFRACTIONf_plane_restr0.0086877
X-RAY DIFFRACTIONf_dihedral_angle_d15.05911884
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.81-1.830.30631190.31942407X-RAY DIFFRACTION88.66
1.83-1.860.33221590.30892647X-RAY DIFFRACTION96.46
1.86-1.890.29571510.28242655X-RAY DIFFRACTION98.04
1.89-1.920.28261370.26612674X-RAY DIFFRACTION97.33
1.92-1.950.25921410.24712668X-RAY DIFFRACTION97.26
1.95-1.990.27011330.22832650X-RAY DIFFRACTION97.41
1.99-2.030.20411330.21112681X-RAY DIFFRACTION96.83
2.03-2.070.21221190.2122664X-RAY DIFFRACTION96.46
2.07-2.110.24781470.212631X-RAY DIFFRACTION95.63
2.11-2.160.22771280.20012314X-RAY DIFFRACTION84.7
2.16-2.220.21071410.18742676X-RAY DIFFRACTION98.05
2.22-2.280.22361300.17552685X-RAY DIFFRACTION97.64
2.28-2.340.22741300.17592711X-RAY DIFFRACTION98.1
2.34-2.420.19051560.17312710X-RAY DIFFRACTION99.03
2.42-2.510.18371580.17752707X-RAY DIFFRACTION98.32
2.51-2.610.19161600.18462680X-RAY DIFFRACTION98.3
2.61-2.720.20751550.18532693X-RAY DIFFRACTION98.31
2.72-2.870.19771380.18512716X-RAY DIFFRACTION98.18
2.87-3.050.21291320.17942534X-RAY DIFFRACTION92.15
3.05-3.280.19741270.17022595X-RAY DIFFRACTION93.03
3.28-3.610.17611600.16052735X-RAY DIFFRACTION99.28
3.61-4.140.17251260.14652778X-RAY DIFFRACTION98.94
4.14-5.210.14551580.13932740X-RAY DIFFRACTION98.04
5.21-43.460.21541320.1982637X-RAY DIFFRACTION91.63
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)
11.93940092637-0.210745577111-0.176324040572.98975610689-0.3688193501522.724075893980.1181394216620.208375656049-0.119879912622-0.090504404088-0.04126712717370.0475428666828-0.0383061374714-0.0316224115015-0.04892545760980.2242830513160.0138137486092-0.008719552302140.181688339268-0.01599216446720.20328816085137.79532167312.38437500601-46.2771625663
21.86207703307-0.15765188671-0.6561987050121.61092628432-1.146057374915.2643977918-0.06398272717690.492916651919-0.454694354281-0.379874568371-0.0923111916726-0.1519514782270.514146226490.3136533670470.1427106091420.3849438597380.05100803536930.04537354015740.341761197145-0.08371589397640.28221671698846.7085384083-4.22394941128-50.824664309
32.43726875552-0.05041710116630.8792776607691.246675255110.06110775831941.745087601530.0269569278853-0.199932583072-0.324396438085-0.0397213902981-0.0351609697602-0.03271799120350.2235145985950.1541004298450.005881047171420.2190175895120.0151709055745-0.0005744657751270.1542672100340.004055411434660.21881052556744.1438760521-1.27990120529-33.2158394029
42.66155621328-0.2128111638550.1444071212771.90245625926-0.0822593518771.818020688150.0131667301711-0.03722024681480.187356564068-0.121686774989-0.111534532909-0.0841810165032-0.1681639292930.2350235638360.07556534046450.215997076678-0.0150161805593-0.0007047703685540.1600110394490.008014650935970.17614804386435.954884552210.9577829145-37.3330478257
53.304487979220.3034528925280.3392745339393.46429466670.5346480179233.594148986950.0278105628484-0.0190136483321-0.0098379048793-0.7507552603620.0968909976690.9082687970230.111876657781-0.714210117523-0.07143886174790.331349639233-0.0170937651583-0.1239846184270.3362913698770.03408593173040.47985725633512.1171076076.4979790271-44.9813468251
62.40354863610.2462811292890.1526659316591.57134179341-0.5970842560452.57375109808-0.01556268320330.01070224036950.294914405807-0.0851888962097-0.0228552003840.246385091707-0.151264209528-0.1136033456930.05006992093640.195919145370.0115728166954-0.0242016528660.127938404278-0.01194175912970.26107932939525.758922635711.3224026435-40.537931149
74.703187504030.565454331621-1.537603489781.25648518561-0.008029668214652.415095670560.081301461013-0.2540900435520.9706205918690.1140629672590.01058190864780.280524970296-0.4983817599340.0963075141213-0.09134001388110.28785349678-0.0144476637689-0.01422718461910.20374338726-0.03875579526330.334135811934.954360227217.1450289944-31.0841004742
84.642812917910.0622611697876-0.6529855571283.331454522370.227105431473.526562188530.0613220904353-0.7912914347260.3806651376710.236177746541-0.1348370678150.0774931900487-0.2746621975680.1491699713360.03683198750990.2245478852760.00386636443601-0.03959905995680.233331256623-0.04326562030850.21989392109338.424008958514.0270893615-26.3008322042
91.1015921469-0.05619034067830.5591227523831.23312651066-0.02869744570041.39421041750.03074212072390.136503946154-0.0709765589406-0.232111815485-0.0098963768056-0.03498574698720.08990362733130.328748861443-0.008024201236280.242973087170.01848899476260.00794915278510.223023562538-0.01158332130060.1957327531140.7000303162.57288368338-47.1826640167
102.65422711660.272428063977-0.3780007092282.84542348621-0.3180662866255.458163878750.0780967932060.403452715956-0.728132312363-0.491479026387-0.196199525760.1367395588590.3356394137110.1034258507620.1111242506340.3238816403570.02400332936530.01727610634680.306513452996-0.123942674480.31504054753436.9538642787-7.0721072915-53.667484407
113.7597367867-0.001266773127860.4227558611274.202955046690.05103618531032.237272815470.08611589149080.329488669841-0.375034623074-0.151871109622-0.1055710639370.0416472673601-0.02233633860570.06723650290310.01908656886560.2672023231380.00889505520276-0.06823944596770.223429973511-0.02570575477110.24881043086231.41602648622.31888377989-52.1314576671
121.462353018640.293972157059-0.4013715352320.488996250739-0.09847429891821.400079270610.174716451586-0.658275237616-0.3220541056920.276787931278-0.202673570950.09853577167090.072494823273-0.328693236220.05251808738090.376042648938-0.0611225160248-0.00108233050320.5919488639560.06435461527790.24375583727452.62899380653.263709617483.38507503898
134.92607095423-1.07958089857-0.9389827215636.38504816299-0.05955333840362.537404338630.00352043713026-1.19198711302-0.2674758102550.318263139069-0.0412590301690.0393382473473-0.184827420463-0.2826782204420.04685497239780.36186971903-0.0325242710152-0.02594664719640.6297867131310.02800614427160.2539466183759.92727246917.733290570356.5454538334
142.612099895990.0947815938065-1.083894825993.299474221240.9341722066473.082488954940.198400323264-0.7618076139320.05510137959930.225982990897-0.07580552086070.0455491639845-0.119543522036-0.349094257314-0.1038781926020.269428873022-0.01959997301310.02023712142840.5072687749930.02150187140120.20671121277453.73251286196.029467577260.255433596509
150.946756914103-0.0704685675444-0.5699300919880.4605619940021.136564830093.039149381340.0387845281247-0.736565608956-0.1320316083060.6441198523760.02316793411350.3989844086610.274115790446-0.5368978650790.4184578574150.417664206292-0.1362290185660.1338560578650.7938965940390.2169244990430.23149633415344.68667743180.3736823292285.80531925591
162.702669174070.1237113103581.146084643481.514422153230.02403276579882.206054179780.150563072114-0.26080940463-0.4884475845530.107843774401-0.09870781576530.1605965509560.237957916933-0.340712479089-0.01922257860330.206156711079-0.0539585788480.005564037976810.231015311330.03322911396690.23528724778347.32002944960.477037665995-12.1492290624
171.381285270720.760288361720.5229749793191.52695219511-0.319208028331.10652350651-0.150921253648-0.257934178180.2248261226720.124497060240.01420395968120.0544956465475-0.09931815377180.002031775441420.1365121048040.2218137970360.0311070521442-0.01657168365260.242357599655-0.03866036950420.18955352377157.885164247112.2385247924-10.6790365555
182.79774267986-0.5075243255960.3011455026573.07045202375-0.8899587564592.98766174751-0.00032895051674-0.224750218111-0.06726124321160.710889375676-0.175049123412-0.902549417428-0.1321819599620.7359241258020.1742537410730.351915766699-0.0406474894112-0.159138425930.4343691673930.05229922061020.48384935666579.42364578149.23136844661-1.49416585305
192.17493745382-0.846601465744-0.5409809375612.86623653280.4281864493072.27625320199-0.171616183192-0.5451916330220.4093373766040.360815072394-0.0412322108623-0.370051684127-0.2351824666120.2565880935840.1779576632650.317137486321-0.0313093340247-0.1018611609160.350373002401-0.03307678412080.320496681169.868011619516.3446980059-1.50252904117
203.152115296330.3246054274920.7685305718711.442357842790.4254117527682.77050810728-0.0582026363846-0.07680819949320.256321709893-0.0249120015217-0.043638236962-0.17866998308-0.1525522630370.06160407986040.1031790176450.200435041497-0.00773566072688-0.01487002065230.183628706676-0.003838246792120.1808742622663.807445548712.9916191409-9.73064600382
211.997928874490.2315873454440.4531103363621.204708677070.3025069504571.41994006691-0.1874308403340.1235763831210.67281601193-0.0448179532617-0.08287425717930.090884517415-0.294769721656-0.1355721528270.2088258939360.352302506992-0.0090735171614-0.05306757513130.3229442218810.05342780997440.35489412210854.352505766517.7172867772-21.5054750291
223.32340573101-0.0477334108979-0.4236683758253.313465191810.2433128547983.12770796864-0.237730231237-0.1197458641830.281497673093-0.08193724140860.0002159811386140.187370727779-0.120355978862-0.02821274696610.1931413896190.2232365979450.00624541859073-0.02143944689230.209339285495-0.009342005842810.23769698058653.279449727514.4886630645-19.3418206221
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 69 through 86 )AB69 - 862 - 19
22chain 'A' and (resid 87 through 102 )AB87 - 10220 - 35
33chain 'A' and (resid 103 through 162 )AB103 - 16236 - 95
44chain 'A' and (resid 163 through 192 )AB163 - 19296 - 125
55chain 'A' and (resid 193 through 206 )AB193 - 206126 - 139
66chain 'A' and (resid 207 through 275 )AB207 - 275140 - 208
77chain 'A' and (resid 276 through 304 )AB276 - 304209 - 231
88chain 'A' and (resid 305 through 329 )AB305 - 329232 - 256
99chain 'B' and (resid 6 through 36 )BH6 - 361 - 24
1010chain 'B' and (resid 37 through 47 )BH37 - 4725 - 35
1111chain 'B' and (resid 48 through 67 )BH48 - 6736 - 55
1212chain 'D' and (resid 6 through 47 )DI6 - 471 - 34
1313chain 'D' and (resid 48 through 66 )DI48 - 6635 - 53
1414chain 'C' and (resid 69 through 86 )CL69 - 862 - 19
1515chain 'C' and (resid 87 through 102 )CL87 - 10220 - 35
1616chain 'C' and (resid 103 through 162 )CL103 - 16236 - 95
1717chain 'C' and (resid 163 through 192 )CL163 - 19296 - 125
1818chain 'C' and (resid 193 through 206 )CL193 - 206126 - 139
1919chain 'C' and (resid 207 through 222 )CL207 - 222140 - 155
2020chain 'C' and (resid 223 through 287 )CL223 - 287156 - 220
2121chain 'C' and (resid 288 through 315 )CL288 - 315221 - 241
2222chain 'C' and (resid 316 through 328 )CL316 - 328242 - 254

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Jul 12, 2017. Major update of PDB

Major update of PDB

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

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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

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