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- PDB-9c5o: Trypanosoma cruzi R42F mutant beta-3-HBDH structure -

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Basic information

Entry
Database: PDB / ID: 9c5o
TitleTrypanosoma cruzi R42F mutant beta-3-HBDH structure
ComponentsHydroxybutyrate dehydrogenase
KeywordsOXIDOREDUCTASE / Trypanosoma cruzi / beta-3-Hydroxybutyrate dehydrogenase
Function / homology
Function and homology information


3-hydroxybutyrate dehydrogenase activity / monocarboxylic acid metabolic process / 3-oxoacyl-[acyl-carrier-protein] reductase / lipid metabolic process
Similarity search - Function
3-hydroxybutyrate dehydrogenase / : / short chain dehydrogenase / Short-chain dehydrogenase/reductase, conserved site / Short-chain dehydrogenases/reductases family signature. / Short-chain dehydrogenase/reductase SDR / NAD(P)-binding domain superfamily
Similarity search - Domain/homology
3-oxoacyl-[acyl-carrier-protein] reductase
Similarity search - Component
Biological speciesTrypanosoma cruzi (eukaryote)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.69 Å
AuthorsHashimoto, H. / Debler, E.W.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)R01AI165840 United States
CitationJournal: To Be Published
Title: Trypanosoma cruzi D-3-hydroxybutyrate dehydrogenase (HBDH) is NADP-dependent enzyme.
Authors: Hashimoto, H. / Debler, E.W.
History
DepositionJun 6, 2024Deposition site: RCSB / Processing site: RCSB
Revision 1.0Aug 27, 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: Hydroxybutyrate dehydrogenase
B: Hydroxybutyrate dehydrogenase
C: Hydroxybutyrate dehydrogenase
D: Hydroxybutyrate dehydrogenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)114,6147
Polymers114,4284
Non-polymers1863
Water11,440635
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area11850 Å2
ΔGint-78 kcal/mol
Surface area35280 Å2
MethodPISA
Unit cell
Length a, b, c (Å)118.290, 80.900, 121.740
Angle α, β, γ (deg.)90.000, 107.500, 90.000
Int Tables number5
Space group name H-MC121
Space group name HallC2y
Symmetry operation#1: x,y,z
#2: -x,y,-z
#3: x+1/2,y+1/2,z
#4: -x+1/2,y+1/2,-z
Components on special symmetry positions
IDModelComponents
11C-315-

HOH

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Components

#1: Protein
Hydroxybutyrate dehydrogenase


Mass: 28607.002 Da / Num. of mol.: 4 / Mutation: R42F
Source method: isolated from a genetically manipulated source
Details: genomic DNA / Source: (gene. exp.) Trypanosoma cruzi (eukaryote) / Strain: Sylvio X10/1 / Gene: C4B63_13g310 / Plasmid: pED690 / Details (production host): His-3C-TcHBDH R42F mutant / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): RIL-codon plus / References: UniProt: A0A2V2VPF1
#2: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C2H6O2
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 635 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestN
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: 49.33 %
Crystal growTemperature: 295 K / Method: vapor diffusion, sitting drop / Details: 0.2 M Ammonium fluoride, 20% PEG 3350

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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: Jun 17, 2022
RadiationMonochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.03317 Å / Relative weight: 1
ReflectionResolution: 1.69→38.7 Å / Num. obs: 105256 / % possible obs: 85.9 % / Redundancy: 6.8 % / Biso Wilson estimate: 27.52 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.052 / Net I/σ(I): 20.6
Reflection shellResolution: 1.69→1.73 Å / Redundancy: 6.7 % / Rmerge(I) obs: 0.724 / Mean I/σ(I) obs: 2.8 / Num. unique obs: 6706 / CC1/2: 0.862 / % possible all: 74.4

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Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.69→38.7 Å / SU ML: 0.2041 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 18.8995
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflectionSelection details
Rfree0.1803 2000 1.9 %Random
Rwork0.1597 103230 --
obs0.16 105230 85.96 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 37.96 Å2
Refinement stepCycle: LAST / Resolution: 1.69→38.7 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7625 0 12 638 8275
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00937792
X-RAY DIFFRACTIONf_angle_d0.961610572
X-RAY DIFFRACTIONf_chiral_restr0.06351257
X-RAY DIFFRACTIONf_plane_restr0.01241361
X-RAY DIFFRACTIONf_dihedral_angle_d14.17752800
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.69-1.730.30991210.28116259X-RAY DIFFRACTION73.49
1.73-1.780.23111650.22038507X-RAY DIFFRACTION99.42
1.78-1.830.20731640.19028453X-RAY DIFFRACTION98.8
1.83-1.880.22191180.18966110X-RAY DIFFRACTION94.54
1.9-1.960.2087580.18062961X-RAY DIFFRACTION39.04
1.96-2.040.19881660.17078565X-RAY DIFFRACTION99.91
2.04-2.130.1905990.17635124X-RAY DIFFRACTION59.97
2.13-2.240.19041660.1658566X-RAY DIFFRACTION99.77
2.24-2.380.17721490.15147697X-RAY DIFFRACTION89.93
2.38-2.570.16381640.15088522X-RAY DIFFRACTION99.19
2.57-2.820.17131470.15967527X-RAY DIFFRACTION88.06
2.82-3.230.18991670.15928614X-RAY DIFFRACTION100
3.23-4.070.1531480.15087659X-RAY DIFFRACTION88.66
4.07-38.70.18331680.15118666X-RAY DIFFRACTION98.89
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)
16.128931714710.627018687254-0.3033043418115.08564135946-0.4670565910616.09912563776-0.008853145495590.4835947721570.0902544987783-0.420649432184-0.00883157629353-0.249828306641-0.1054731146590.160748596474-0.04251211941190.3407589211560.03085986744820.01966907327420.1622007626940.06161513709080.18779718987326.618757246129.05285236911.3158214437
25.98698375075-1.011490410532.576715707052.93993383901-1.812043835984.48756576724-0.005744342454130.2525394460050.15098442153-0.110374380519-0.218476247165-0.482414923241-0.2504588517230.4219504128150.2504885210490.391636554611-0.01686818444160.05789324586430.2562888258340.105999843050.34853805470932.826799690734.681295873111.4740260257
30.890068803907-0.0872720206710.008541761022521.20554580628-0.206526971581.160805781160.03257994873570.09508385080140.110622837458-0.0841024369061-0.0919291859212-0.19138707516-0.1455498351150.06380852105060.04154007350360.287080528057-0.003505884424060.0146405565330.1886502745290.0272554661180.22596795395336.352852785419.457909624320.9967015431
43.48727160704-2.27688581421-3.114016838541.77530562932.985011066867.866233793680.177502771723-0.01879850599180.284458348467-0.1195336469420.145726180226-0.12026383029-0.2636479013770.156028381572-0.3356795420560.400921889519-0.009569997161850.03424323997110.257433480476-0.07428084153070.27064659796233.14320847613.27108746471.82998307719
51.14822928058-0.7201772342360.02263417645954.736373715861.611033309352.475665073660.02580018881260.05483279495660.0424051739599-0.120820866651-0.04951051723170.0814875625350.043146321929-0.07917766828480.0139644018240.2363548051290.001431498114140.0178995172850.2043850446620.006794001655360.17294112895922.861321848613.711003871619.6074573645
65.618985886880.237361568855-0.8259314482054.56035761959-0.209148655093.207847370390.0137601770582-0.3783472952550.2332749038070.194857196912-0.049010829530.5388189336940.00673676520449-0.193437715323-0.03176146295290.1705441746710.0475535234451-0.01361092469730.256160959552-0.04466931791510.3165279570520.5944071664513.188184323529.563216253
73.55336005566-0.778194414318-0.8964383152487.66860864974-3.454996507533.78191257290.287704747041-0.5892896735610.2142986725670.85328338519-0.1039659491840.903499148153-0.438981148692-0.116276955511-0.1853262298320.2771803092580.00257665301810.03458561694980.459967481237-0.102180237720.42922365214-4.5554741933910.992244210632.459876517
86.46714831299-5.771404569185.717379988075.32949622269-5.220192486265.123474644290.581236287303-0.0853233077736-0.705654643396-0.534964905029-0.02927939374430.9858179638690.792065299654-0.35978308911-0.5222112543420.311006166415-0.0386121949689-0.02793136614120.3809320114170.003883651859510.471895005077-4.57555892833-1.3425188444327.7163117547
91.28792208905-0.2527228572350.4653837036161.10643211602-0.23182081861.23599549211-0.0135226389668-0.147604186671-0.02881638753510.01291949581390.03147682023470.126779644254-0.0158004240766-0.202438390439-0.0396751381760.2194966071080.00888764078131-0.002304312742220.239247416404-0.009000482854710.21476569663913.05250615641.7941077939433.1610196783
101.85192090995-0.279174239543-0.4530555984975.889152118242.032375734852.236368237180.00487504658032-1.028140432350.2592950545891.19970712373-0.1250271547270.71156902349-0.0313128622003-0.2338696521090.1514900377940.6302896205650.02404633428870.1273345738940.569692219813-0.1032705793730.40890185819117.14868993720.954099878749.0827201218
112.711083476860.07183628583791.705738313831.96829099881-0.01001517726692.86504246632-0.0234403028838-0.0100376657170.0670282013881-0.003679053979720.01764917400090.0655911395552-0.127803456493-0.06138320751240.01074514433970.2487635489230.01807339002720.0117603452670.1915166333360.006695247884740.1975884336317.908004750813.706832051827.0660344139
127.0545409772-1.88169342357-0.9561087202878.58606116889-0.9946397561997.78787231332-0.461701892392-0.133974642343-0.368568319492-0.2459140107850.297564262925-0.4471986040650.337546957522-0.03501231119210.03161214195350.3062749607620.003235879285160.05158278221160.1608068591030.07209016849860.26666858677637.4412971939-20.416399636246.2207866212
133.55003820058-0.449403184064-0.4032847543297.6191379924-1.508984621234.46997103661-0.1328451428050.0345218423505-0.210939179792-0.326148831939-0.0222364537448-0.03256507434960.3554861005530.06415831699010.1549251148980.3148567071380.01516533529370.06005335919860.231133742230.03628116341210.30739134097336.7540840086-22.93092804242.5681195892
146.431776827365.332299413590.699843657174.801645696142.09741533127.042817115770.2935862750630.520403682904-1.15000907782-0.5258392128850.1561705878210.9791450859241.4221372777-0.0395479065561-0.310255850250.608998426941-0.00403058613371-0.05004564005380.303798250910.04503161844790.88490501590436.1841142486-32.823614883141.683571887
156.88211947913-0.317143310750.2448937127013.211475329-1.099012124283.8484475648-0.0940994975507-0.623708225143-0.5004429753220.2031371386150.126899583730.3306346881350.227297305182-0.252024797196-0.08340400423860.338874410202-0.02618213114580.03542640551560.3076834267470.1144184270950.39532137083326.29460146-23.19437829151.9750142509
161.62255495953-0.04740984082351.293125180470.741942313053-0.2279551863692.648281139810.0909564571297-0.116624291433-0.159365930429-0.0450745034896-0.006089503733840.07426575083830.253885880598-0.117731573658-0.104235975210.249887074267-0.0105235433801-0.01340008306550.2126994045220.002577826762420.22027105688924.0068003065-10.189849714939.7064658742
173.41849901886-0.514121963716-0.273388346852.64676508474-1.375573069820.767145571094-0.1031226092540.195224734274-0.358889508954-0.271289273375-0.2441345485720.2571362581280.731453672408-0.4630650647510.2451060057520.334216331938-0.06486360537630.03759766134470.196006394377-0.002838836859240.25888743532231.6764194454-12.998020234134.3493101615
182.14259002091-0.5835824183390.1424500292613.09032330880.3770577865336.671626335940.04609464484780.160673839744-0.20085189789-0.350191237994-0.12429762854-0.07520962504490.1953006183330.03168965386250.03953046774650.180084404132-0.007023960681420.04466761462990.161608524980.002750594936830.23432053711737.3383463519-10.591568505329.4551735124
198.234880676372.77642519846-0.4140659481467.336214457130.1997417718564.450279802370.244529008228-0.3595208337880.1467408638210.501880395669-1.03698206556-0.4876983064090.0288814159490.4049819784170.6097952269690.2097122995410.0259687467077-0.0486924075730.4067914452760.1941672428750.53511761229259.8226678523-3.9610183037834.4496233602
202.20447384151-0.30172509533-1.47578409510.07615422659190.4891781682325.003982324450.0199280987885-0.4346858264770.5250145565590.254383173433-0.309363568562-0.865426258779-0.6322793729410.7386106796820.188783677920.265029338249-0.0599046470497-0.07895880945340.4431334768890.123683668490.68530209482361.63016269482.2203264331737.1675963969
212.78011341563-1.139501737080.9887752346244.53280938902-4.885367406665.40426074281-0.129666656032-0.3309381355010.3100484900240.814827616892-0.637195583516-1.30478385738-0.8135345561220.777258889170.6174842446510.437339542093-0.10626867778-0.2031406426940.6142636319960.2408301370020.95413301846567.2062319773.5097213951136.5162615701
224.01500246092-2.95045144669-0.01072273714065.30394384518-0.1288298832741.957309568230.1417295921930.5295502418810.0922517194169-0.634143066973-0.492143615796-0.8087403017020.03690350499810.4231312464960.1591779154560.310358362525-0.03154042678230.1052703687420.6129727254170.2511868496490.86358497268666.49359842363.883397306422.4904652003
232.70800560558-1.77242728285-0.6390316292282.56482207199-0.08339925823090.998117366829-0.142662455759-0.2900384196490.2202305744980.111615087910.164791309221-0.808104619974-0.09521420403990.2875032835180.03485129022360.22857968208-0.0570076429713-0.05758702801680.3002090935170.06134099242780.44390554891251.706103847913.146821983631.7835381907
241.21575448462-0.487230511007-0.2226619020363.151156575110.5397877871171.71052843797-0.0008819369457550.003519854622670.0558281433591-0.0871852009025-0.133404978693-0.50149251616-0.04828710074920.2113140176270.09208739709750.190422070524-0.00850387655537-0.0005913195907240.2349552037790.0593224385540.32197951738248.188494656.5006738992727.4893346628
254.362857064011.32914212566-1.006322215758.524009015063.635263518132.58443848863-0.1857128548840.1598554111390.7259445552941.064762043840.141739015469-1.23603178144-0.6964424187390.8787905827830.09795614631750.848510609801-0.11671241828-0.249658271950.5219578474790.06716567303140.55225522329246.104152810219.614449669351.7295102265
261.80379518953-0.27955872801-0.01443601860962.368773460821.022310539854.81326982267-0.0259863429239-0.0851954720636-0.07222767675280.188262627967-0.109402387756-0.239400601090.03440455013920.1215516656040.1210065291410.20664669676-0.0368432749449-0.03796590730050.210875964690.05379883921670.27959849617643.29972861410.24144654582539.53658278
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 4 through 47 )AA4 - 471 - 44
22chain 'A' and (resid 48 through 85 )AA48 - 8545 - 82
33chain 'A' and (resid 86 through 195 )AA86 - 19583 - 192
44chain 'A' and (resid 196 through 225 )AA196 - 225193 - 222
55chain 'A' and (resid 226 through 266 )AA226 - 266223 - 263
66chain 'B' and (resid 3 through 47 )BB3 - 471 - 45
77chain 'B' and (resid 48 through 71 )BB48 - 7146 - 69
88chain 'B' and (resid 72 through 85 )BB72 - 8570 - 83
99chain 'B' and (resid 86 through 195 )BB86 - 19584 - 193
1010chain 'B' and (resid 196 through 233 )BB196 - 233194 - 227
1111chain 'B' and (resid 234 through 266 )BB234 - 266228 - 260
1212chain 'C' and (resid 5 through 20 )CF5 - 201 - 16
1313chain 'C' and (resid 21 through 45 )CF21 - 4517 - 38
1414chain 'C' and (resid 46 through 58 )CF46 - 5839 - 51
1515chain 'C' and (resid 59 through 86 )CF59 - 8652 - 79
1616chain 'C' and (resid 87 through 177 )CF87 - 17780 - 170
1717chain 'C' and (resid 178 through 201 )CF178 - 201171 - 194
1818chain 'C' and (resid 202 through 266 )CF202 - 266195 - 246
1919chain 'D' and (resid 5 through 20 )DG5 - 201 - 16
2020chain 'D' and (resid 21 through 45 )DG21 - 4517 - 41
2121chain 'D' and (resid 46 through 71 )DG46 - 7142 - 67
2222chain 'D' and (resid 72 through 85 )DG72 - 8568 - 81
2323chain 'D' and (resid 86 through 108 )DG86 - 10882 - 104
2424chain 'D' and (resid 109 through 195 )DG109 - 195105 - 191
2525chain 'D' and (resid 196 through 223 )DG196 - 223192 - 219
2626chain 'D' and (resid 224 through 266 )DG224 - 266220 - 262

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  • 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

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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

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