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- PDB-10ha: Crystal Structure of Honeybee (Apis mellifera) omega class glutat... -

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Basic information

Entry
Database: PDB / ID: 10ha
TitleCrystal Structure of Honeybee (Apis mellifera) omega class glutathione S-transferase AmGST-O1
ComponentsPyrimidodiazepine synthase
KeywordsTRANSFERASE / Glutathione / Complex / Honey Bee / Omega / GST / Glutathione S-transferase
Function / homology
Function and homology information


glutathione dehydrogenase (ascorbate) activity / glutathione transferase activity / glutathione metabolic process / cytoplasm
Similarity search - Function
Glutathione S-transferase, omega-class / : / Glutathione S-transferase, C-terminal domain / Glutathione S-transferase, N-terminal domain / Glutathione transferase family / Glutathione S-transferase, C-terminal-like / Soluble glutathione S-transferase C-terminal domain profile. / Soluble glutathione S-transferase N-terminal domain profile. / Glutathione S-transferase, N-terminal / Glutathione S-transferase, C-terminal domain superfamily / Thioredoxin-like superfamily
Similarity search - Domain/homology
: / GLUTATHIONE / Pyrimidodiazepine synthase
Similarity search - Component
Biological speciesApis mellifera (honey bee)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.05 Å
AuthorsMoural, T.W. / Zhu, F. / Koirala, S.
Funding support United States, 3items
OrganizationGrant numberCountry
United States Department of Agriculture (USDA)7006507 United States
United States Department of Agriculture (USDA)2020-67034-31780 United States
United States Department of Agriculture (USDA)7005652 United States
CitationJournal: J.Agric.Food Chem. / Year: 2026
Title: Structural and Functional Insights into a Honey Bee Omega-Class Glutathione S-Transferase Mediating Chemical Sequestration and Antioxidative Stress.
Authors: Koirala, S. / Moural, T.W. / Bhattarai, G. / Phan, N.T. / Rajotte, E.G. / Biddinger, D.J. / Zhu, F.
History
DepositionJan 19, 2026Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jun 17, 2026Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Pyrimidodiazepine synthase
B: Pyrimidodiazepine synthase
C: Pyrimidodiazepine synthase
D: Pyrimidodiazepine synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)120,7228
Polymers119,4934
Non-polymers1,2294
Water3,117173
1
A: Pyrimidodiazepine synthase
D: Pyrimidodiazepine synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)60,3614
Polymers59,7462
Non-polymers6152
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Pyrimidodiazepine synthase
C: Pyrimidodiazepine synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)60,3614
Polymers59,7462
Non-polymers6152
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)64.143, 78.385, 107.966
Angle α, β, γ (deg.)90.000, 106.701, 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
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails (eV)
d_1ens_1chain "A"
d_2ens_1chain "B"
d_3ens_1chain "C"
d_4ens_1chain "D"

NCS domain segments:

Ens-ID: ens_1

Dom-IDComponent-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
d_11SERSERILEILEAA3 - 2393 - 239
d_12GSHGSHGSHGSHAE301
d_21SERSERILEILEBB3 - 2393 - 239
d_22GSHGSHGSHGSHBF301
d_31SERSERILEILECC3 - 2393 - 239
d_32GSHGSHGSHGSHCG301
d_41SERSERILEILEDD3 - 2393 - 239
d_42GSHGSHGSHGSHDH301

NCS oper:
IDCodeMatrixVector
1given(0.999824685202, -0.0080926695579, -0.0168851283577), (-0.00668445309197, -0.996622217324, 0.0818503147362), (-0.017490481614, -0.0817230973164, -0.996501589772)-15.8428841207, 27.3345352038, 51.8336924292
2given(-0.999769042836, -0.0214620091895, -0.00111496598673), (-0.00187870628022, 0.138962691056, -0.99029583507), (0.0214086769866, -0.990065024458, -0.138970917439)11.0934533529, 43.7825232348, 39.751461051
3given(-0.999987423146, -8.18494023636E-5, 0.00501466361628), (0.00501523114801, -0.0226458446455, 0.9997309704), (3.17339107519E-5, 0.999743546626, 0.0226459703257)-37.0437673371, -14.5997862997, 14.5039555965

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Components

#1: Protein
Pyrimidodiazepine synthase


Mass: 29873.211 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Apis mellifera (honey bee) / Gene: 552118, LOC552118 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A7M7LSY6
#2: Chemical
ChemComp-GSH / Glutathione


Type: peptide-like, Peptide-like / Class: Oxidation-reduction / Mass: 307.323 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C10H17N3O6S / Feature type: SUBJECT OF INVESTIGATION / References: BIRD: PRD_002593
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 173 / Source method: isolated from a natural source / Formula: H2O
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: 2.18 Å3/Da / Density % sol: 43.46 %
Crystal growTemperature: 293.15 K / Method: vapor diffusion, sitting drop / Details: 0.2 M ammonium acetate and 20% PEG 3,350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97918 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Apr 22, 2022
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97918 Å / Relative weight: 1
ReflectionResolution: 2.05→61.09 Å / Num. obs: 63482 / % possible obs: 98.4 % / Redundancy: 3.2 % / Biso Wilson estimate: 37.48 Å2 / CC1/2: 0.966 / CC star: 0.991 / Rmerge(I) obs: 0.08935 / Rpim(I) all: 0.0586 / Rrim(I) all: 0.1073 / Net I/σ(I): 6.09
Reflection shellResolution: 2.05→2.1 Å / Redundancy: 3.3 % / Rmerge(I) obs: 0.5398 / Mean I/σ(I) obs: 1.79 / Num. unique obs: 4529 / CC1/2: 0.411 / CC star: 0.763 / Rpim(I) all: 0.3468 / Rrim(I) all: 0.6438 / % possible all: 98.8

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Processing

Software
NameVersionClassification
PHENIX1.21.2_5419refinement
DIALSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.05→61.09 Å / SU ML: 0.2421 / Cross valid method: FREE R-VALUE / σ(F): 1.37 / Phase error: 26.0638
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2578 1997 3.15 %
Rwork0.221 61421 -
obs0.2221 63418 98.39 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 55.52 Å2
Refinement stepCycle: LAST / Resolution: 2.05→61.09 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7768 0 80 173 8021
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00388060
X-RAY DIFFRACTIONf_angle_d0.774710928
X-RAY DIFFRACTIONf_chiral_restr0.04771172
X-RAY DIFFRACTIONf_plane_restr0.0061404
X-RAY DIFFRACTIONf_dihedral_angle_d13.06533104
Refine LS restraints NCS
Ens-IDDom-IDAsym-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AAX-RAY DIFFRACTIONTorsion NCS0.733017518531
ens_1d_3AAX-RAY DIFFRACTIONTorsion NCS0.927508539656
ens_1d_4AAX-RAY DIFFRACTIONTorsion NCS0.764042103826
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.05-2.10.33351390.30024378X-RAY DIFFRACTION98.78
2.1-2.160.29881420.27684411X-RAY DIFFRACTION98.89
2.16-2.220.30541420.24644334X-RAY DIFFRACTION97.96
2.22-2.290.27341410.24964292X-RAY DIFFRACTION96.45
2.29-2.380.30121390.23824357X-RAY DIFFRACTION98.51
2.38-2.470.29421460.23854438X-RAY DIFFRACTION99.41
2.47-2.580.25711420.23364368X-RAY DIFFRACTION98.93
2.58-2.720.2371410.23054334X-RAY DIFFRACTION97.9
2.72-2.890.29051430.22154357X-RAY DIFFRACTION97.19
2.89-3.110.27961440.22214411X-RAY DIFFRACTION99.52
3.11-3.430.24611420.2234412X-RAY DIFFRACTION98.76
3.43-3.920.24321420.20664387X-RAY DIFFRACTION97.88
3.92-4.940.23251450.19694466X-RAY DIFFRACTION99.38
4.94-61.090.24851490.21944476X-RAY DIFFRACTION97.99
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)
13.69035561106-2.60565160910.3569503643883.050420269822.187466283135.00532343671-0.2234934000030.4219375211080.772333116012-0.4915677790580.292769410279-0.588182624999-0.272076572773-0.07050008869440.1113759736430.408785930753-0.1309436217630.05489159449790.4985440269220.1102456927340.352958183978-2.684113572714.5374302642-5.2501915448
22.83704715352-0.6440331315410.1642540953783.66869394369-1.137826534262.76710685487-0.1349727736950.376181965011-0.0605495473525-0.3822468562780.151466154912-0.02497623667950.0443369798772-0.2442035243810.02449448826110.222336508123-0.05797736188130.02533565053160.339840798785-0.0475300525540.216788861104-7.900039732682.157651221290.60799651195
34.379579579792.870149126463.65368775358.63875036714.199638934268.98512109745-0.501325082970.2325227660.1021069171890.2088006765310.2314995551220.430783381584-0.261693473180.2462664428150.3913605198930.2104166249870.06098829749730.05590220171660.3679508958660.03548958822280.289388370411-10.3647076976-4.9331854849617.6232494159
45.634881135870.603232144662-0.7814841959796.847228653720.7052834081932.867083885-0.139775180752-1.304213927660.1309000876221.01336286252-0.1371710553491.33918352656-0.649309840578-0.1581958106490.271988604030.6439437693620.081254389772-0.04491454945880.631379320267-0.05519486789270.362477729532-5.1697444967-5.1919561378826.8680319995
54.851652136610.0908566673109-0.6615335964328.858230801150.4410714295654.25562172272-0.119838228834-0.234535781553-0.38723615273-0.2056743610860.254429852775-0.3584448606190.07045551363540.234876949342-0.1273387131190.1930601236070.00441940475653-0.02092169547540.279087451033-0.03798491645150.406575650397-2.01767920746-10.629942682412.0372274777
60.8049704275470.541737523715-0.9211376430122.46035882416-0.5127991033885.47464554520.0494391031807-0.7658301705990.5748721917370.865806734072-0.173366182921-0.8446664281660.1247173695531.093267623310.3105249923920.4843585242580.0230114526616-0.2525949499110.687717194291-0.135700635040.5261245944165.10729308873-0.86162642468126.7379828999
74.024135847571.83726217316-1.347639955135.58135977948-2.699703027677.06883132087-0.240039415975-0.26775958346-0.210026218780.202706569628-0.195891853062-1.908786741660.06864732487170.9947638228320.3121013216460.2460023732250.028201719525-0.0641240915050.435364364336-0.0248312515410.6432463850896.15165594771-8.2814806225112.5962904525
84.50087717256-0.4176364582863.660756422186.68159867453-1.88441116314.45086472392-0.2847687878160.159669319343-0.1203096193830.639247948123-0.181259463309-0.835582200403-0.3599558723080.4569129429480.2430274669720.352650818469-0.036069696949-0.1578235040240.334343720235-0.1585824892230.5909503413134.9673685969212.733499298214.2575110452
90.8786718403530.4696940582190.1485361791691.52066983135-0.3212416623280.925611882846-0.292733515382-0.519849497189-0.493425810421-0.03346545748890.119815869262-0.3204995234450.3125725969660.127744029288-0.304082466190.1289489501870.0076643274728-0.2063575309430.8761121308080.07992542622910.293430659883-18.918179307120.380494616251.462039502
103.56771276989-1.08108255645-0.789702417238.14092642695-1.159994151351.57175967403-0.0203610070159-0.42092319641-0.6037260893010.4656415933190.477660826160.3747045182330.05277409033370.0241539864978-0.4035288271490.30455462224-0.00474943800124-0.05748688091830.9341918832550.178517273970.454981418643-29.042841956818.460003617452.4678389678
111.410527391210.5503019905750.2410326543162.51574168679-2.571250853233.095736144570.201603092667-1.050698959850.4219433686170.6531208018040.0978679124412-0.0354902666395-0.327619881764-0.1988273230970.1568856266220.2325791748070.00582741832567-0.09590224942881.02958161313-0.1220894902450.271177661955-26.701315361137.409149637252.1465547478
125.22386388343-2.1163656436-1.860938915816.859083238583.074595154213.902923087480.0503120055352-0.0384451545061-0.403014203689-0.2944128050630.215584940789-0.1286864128380.1225710100410.109087686126-0.1889627133060.244367929862-0.049612396347-0.1321559991750.5914131683880.03231175936360.396589377082-26.508247737333.909351270834.9741874823
136.147125394610.7569265725211.483886569475.331920817220.975002363213.77856677556-0.1426362935321.28766141267-0.689965714638-1.416227472670.404937125395-0.1607051561640.1575371103320.40193742975-0.3592720839710.467699423898-0.0951491822244-0.01631413967230.783910997484-0.07902997788160.334920971154-21.23146812234.548449145725.5119660123
144.18597815125-1.563278977040.9990369482074.03374968893-0.03446957009831.01872238380.06090428996280.2847331255830.395023496278-0.539516870102-0.0250227346981-0.44496154592-0.09511071189240.142858907347-0.05848255867690.257162344017-0.06151464102010.02359325022130.5706099560160.005030461515710.344342487437-13.022275838335.438002520735.528184575
154.557158101632.35834807967-4.592738781497.90000779311-4.342571465755.22115023136-0.6834518998540.172847980132-0.324080539029-1.108102304930.412061460446-0.4454474663170.675898731590.3908973267830.1572542562270.466776248289-0.107781276248-0.04808877419160.538506291149-0.08107724719290.357317670514-11.395964347715.913242724236.3605644969
164.015776404160.496681248265-0.392825697735.02203527968-0.6563319010363.113998491570.113187006925-0.2083256874660.371906859392-0.260953328328-0.1247039942130.378148262706-0.1782172662-0.1847168987930.04300385637050.1915167393170.0152681163193-0.03670341519660.3517979776830.01051967278670.28171649801613.924974997844.963421715332.9480722954
171.958472023390.1312181239272.001970103514.39123413022-0.003151334312934.637996567820.0681804766058-0.8615005885050.4332410765570.0528994225756-0.0343399507717-0.0832396152048-0.5121867280030.091280136290.1377009224440.214532576773-0.0428304054423-0.005072624717370.701194761472-0.003519635026790.35572504853123.187082092144.079707561539.3198694748
184.045045113172.01869924521-1.142059766854.943095220942.471919049853.0266606174-0.360482945451-0.2749757439060.104919028196-0.2821111758490.07285204618770.629724374946-0.0774733009121-0.07303035511850.1056039026620.0129130541494-0.0005532363306490.03834924288520.8478125103290.2991498837930.5079501515321.814548253925.251945407841.7727372664
194.425024247211.86059042889-0.1823227425114.18943424207-1.14678070091.97859499305-0.174001898743-1.1255932715-1.17090103132-0.231785574207-0.0808756752274-0.1212249687740.2662003481660.1217994411410.09583506096470.2380970722880.02351076396920.04494909098190.6302152120420.2796131999690.60019133521310.445632333223.422738258543.3398579097
207.805632478871.81014110649-2.268591397482.29285247302-3.098629503337.50763088529-0.6362558006620.961657145912-0.211504852134-1.140339461710.3115960748280.5002682609360.332838704904-0.5486144489360.429996028410.571586683307-0.142284699782-0.1176089486590.6147200439410.005481684676040.4571205892275.7383197748631.640798921125.2087421897
212.89152694025-0.203974919483-1.870017382663.496189191170.05607818975833.4433932341-0.139322346740.0306675840251-0.367026333620.532828720860.01805169613950.4537148436870.185105522676-0.3739727854650.08651820541310.284022577167-0.06173286829970.0854575820360.5168148982070.07628959052880.680268277102-34.4053660331-15.685763610919.8190692394
225.22979270411-0.479427603427-1.587845001465.173361836691.62502118446.53708755894-0.0937385322897-0.462623077952-0.2766431973710.826588075260.118934061636-0.05987049340620.2238172426360.1606227419610.0490017598120.3482206740070.03357727775790.04344036714810.4315773301510.1819839960930.458778994751-25.5875601489-14.50951663825.4207748694
234.41449948853-0.0192096303283-0.7455992598412.02201734964-0.5423091673952.45882426778-0.104072307010.2484420405650.193006635149-0.09042054671560.3440273547030.528564294858-0.193251314538-0.357236234388-0.148797903470.209918446755-0.0211918239657-0.04356359003220.4825848648620.1253757261680.47553971119-33.91893212441.926435880968.26214837345
246.38061372644-4.735939970751.989441824655.95606267306-0.2338027332217.58581537952-0.330506691427-0.864098148040.04313518133881.014812707940.7013834268891.20954798085-0.10088815225-1.46809207804-0.2297246847820.4921765972430.1497025928780.2245126977390.630369786830.1652191632120.619595857343-41.8640894804-0.57373447694427.4030548887
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 3 through 17 )AA3 - 171 - 15
22chain 'A' and (resid 18 through 102 )AA18 - 10216 - 100
33chain 'A' and (resid 103 through 128 )AA103 - 128101 - 126
44chain 'A' and (resid 129 through 154 )AA129 - 154127 - 152
55chain 'A' and (resid 155 through 176 )AA155 - 176153 - 174
66chain 'A' and (resid 177 through 196 )AA177 - 196175 - 194
77chain 'A' and (resid 197 through 218 )AA197 - 218195 - 216
88chain 'A' and (resid 219 through 239 )AA219 - 239217 - 237
99chain 'B' and (resid 3 through 56 )BC3 - 561 - 54
1010chain 'B' and (resid 57 through 81 )BC57 - 8155 - 79
1111chain 'B' and (resid 82 through 102 )BC82 - 10280 - 100
1212chain 'B' and (resid 103 through 128 )BC103 - 128101 - 126
1313chain 'B' and (resid 129 through 154 )BC129 - 154127 - 152
1414chain 'B' and (resid 155 through 218 )BC155 - 218153 - 216
1515chain 'B' and (resid 219 through 239 )BC219 - 239217 - 237
1616chain 'C' and (resid 3 through 56 )CE3 - 561 - 54
1717chain 'C' and (resid 57 through 102 )CE57 - 10255 - 100
1818chain 'C' and (resid 103 through 128 )CE103 - 128101 - 126
1919chain 'C' and (resid 129 through 218 )CE129 - 218127 - 216
2020chain 'C' and (resid 219 through 239 )CE219 - 239217 - 237
2121chain 'D' and (resid 3 through 49 )DG3 - 491 - 47
2222chain 'D' and (resid 50 through 81 )DG50 - 8148 - 79
2323chain 'D' and (resid 82 through 218 )DG82 - 21880 - 216
2424chain 'D' and (resid 219 through 239 )DG219 - 239217 - 237

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