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- PDB-11iz: Crystal structure of HSC-HSC-AMS bound DesD, the desferrioxamine ... -

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Basic information

Entry
Database: PDB / ID: 11iz
TitleCrystal structure of HSC-HSC-AMS bound DesD, the desferrioxamine synthetase from the Streptomyces griseoflavus ferrimycin biosynthetic pathway
ComponentsDesD
KeywordsLIGASE / NIS synthetase / NRPS-independent siderophore synthetase / desferrioxamine synthetase / DesD
Function / homology: / DIPHOSPHATE
Function and homology information
Biological speciesStreptomyces griseoflavus (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.47 Å
AuthorsPatel, K.D. / Gulick, A.M.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)GM136235 United States
CitationJournal: Acs Bio Med Chem Au / Year: 2026
Title: Modular
Authors: Merrick, C.E. / Patel, K.D. / Kalita, P. / Gulati, N. / Gulick, A.M. / Wencewicz, T.A.
History
DepositionFeb 26, 2026Deposition site: RCSB / Processing site: RCSB
Revision 1.0Aug 26, 2026Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
B: DesD
A: DesD
D: DesD
E: DesD
C: DesD
hetero molecules


Theoretical massNumber of molelcules
Total (without water)353,23474
Polymers343,8085
Non-polymers9,42769
Water16,250902
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)128.643, 236.822, 331.096
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number20
Space group name H-MC2221
Space group name HallC2c2
Symmetry operation#1: x,y,z
#2: x,-y,-z
#3: -x,y,-z+1/2
#4: -x,-y,z+1/2
#5: x+1/2,y+1/2,z
#6: x+1/2,-y+1/2,-z
#7: -x+1/2,y+1/2,-z+1/2
#8: -x+1/2,-y+1/2,z+1/2

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Components

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Protein , 1 types, 5 molecules BADEC

#1: Protein
DesD


Mass: 68761.516 Da / Num. of mol.: 5
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Streptomyces griseoflavus (bacteria) / Production host: Escherichia coli BL21(DE3) (bacteria)

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Non-polymers , 6 types, 971 molecules

#2: Chemical...
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 32 / Source method: obtained synthetically / Formula: C3H8O3
#3: Chemical
ChemComp-A1C9F / 5'-O-({4-[(5-{4-[(5-aminopentyl)(hydroxy)amino]-4-oxobutanamido}pentyl)(hydroxy)amino]-4-oxobutanoyl}sulfamoyl)adenosine


Mass: 746.790 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C28H46N10O12S / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical
ChemComp-DPO / DIPHOSPHATE


Mass: 173.943 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: O7P2
#5: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: Mg
#6: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 17 / Source method: obtained synthetically / Formula: SO4
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 902 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
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: 3.67 Å3/Da / Density % sol: 66.46 %
Crystal growTemperature: 287 K / Method: vapor diffusion, hanging drop / pH: 7
Details: 0.05M Sodium phosphate pH 7.0 0.2M Ammonium sulfate 16% PEG 4000

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Data collection

DiffractionMean temperature: 113 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: NSLS-II / Beamline: 17-ID-2 / Wavelength: 0.97935 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Feb 14, 2025
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97935 Å / Relative weight: 1
ReflectionResolution: 2.47→44.45 Å / Num. obs: 179121 / % possible obs: 100 % / Redundancy: 14.1 % / Biso Wilson estimate: 43.26 Å2 / CC1/2: 0.99 / Rmerge(I) obs: 0.2674 / Net I/σ(I): 7.66
Reflection shellResolution: 2.47→2.61 Å / Rmerge(I) obs: 1.66 / Num. unique obs: 25958 / CC1/2: 0.39

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Processing

Software
NameVersionClassification
PHENIX1.13_2998refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.47→44.45 Å / SU ML: 0.3249 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 22.0322 / Stereochemistry target values: GeoStd + Monomer Library
RfactorNum. reflection% reflection
Rfree0.2135 9044 5.05 %
Rwork0.1748 169973 -
obs0.1768 179017 99.98 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 55.08 Å2
Refinement stepCycle: LAST / Resolution: 2.47→44.45 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms23703 0 287 904 24894
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.010524531
X-RAY DIFFRACTIONf_angle_d1.13933369
X-RAY DIFFRACTIONf_chiral_restr0.06133632
X-RAY DIFFRACTIONf_plane_restr0.00714309
X-RAY DIFFRACTIONf_dihedral_angle_d13.696614433
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.47-2.50.34523050.31595616X-RAY DIFFRACTION99.93
2.5-2.530.31232860.28775588X-RAY DIFFRACTION99.98
2.53-2.560.30793030.28215646X-RAY DIFFRACTION99.98
2.56-2.60.31983140.27645625X-RAY DIFFRACTION100
2.6-2.630.30252900.25955633X-RAY DIFFRACTION100
2.63-2.670.30113200.25865555X-RAY DIFFRACTION100
2.67-2.70.29673120.25375647X-RAY DIFFRACTION100
2.7-2.740.29112950.23695621X-RAY DIFFRACTION100
2.74-2.790.28812860.2345646X-RAY DIFFRACTION100
2.79-2.830.26593050.23715613X-RAY DIFFRACTION100
2.83-2.880.28682770.23085677X-RAY DIFFRACTION100
2.88-2.930.27773030.23525644X-RAY DIFFRACTION100
2.93-2.990.26063070.22375633X-RAY DIFFRACTION99.98
2.99-3.050.25332920.21115615X-RAY DIFFRACTION99.98
3.05-3.120.24133030.20085660X-RAY DIFFRACTION100
3.12-3.190.24962940.19685625X-RAY DIFFRACTION99.97
3.19-3.270.24792680.19315665X-RAY DIFFRACTION99.93
3.27-3.360.24492330.19525719X-RAY DIFFRACTION99.97
3.36-3.460.24342880.19595684X-RAY DIFFRACTION99.9
3.46-3.570.2083120.18435641X-RAY DIFFRACTION99.95
3.57-3.70.19263340.1655601X-RAY DIFFRACTION99.98
3.7-3.840.20663140.15545716X-RAY DIFFRACTION99.98
3.84-4.020.18743280.14675626X-RAY DIFFRACTION99.98
4.02-4.230.16582940.13355687X-RAY DIFFRACTION100
4.23-4.50.15833110.11795693X-RAY DIFFRACTION100
4.5-4.840.1453500.11285645X-RAY DIFFRACTION99.98
4.84-5.330.15782760.135748X-RAY DIFFRACTION100
5.33-6.10.20293210.14935747X-RAY DIFFRACTION100
6.1-7.680.19673090.14815777X-RAY DIFFRACTION100
7.68-44.450.16893140.14225980X-RAY DIFFRACTION99.84
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)
12.776363484510.209540148732-0.2087023968220.845243127526-0.01855283927531.02172737337-0.1180176376440.776507140152-0.190685197214-0.4349745574350.1360896944020.107159670610.299438938132-0.0931137042735-0.05942388282350.560070047211-0.160532131275-0.06823222802530.452093539315-0.0627948330740.36958378391741.67696517213.0232771518342.8410840684
21.39070797660.6533249743340.453152272231.607449384930.5838448218190.842533411125-0.0316562968762-0.1061629348020.007339869941520.0491862215924-0.02074616709970.2119453312640.137803976775-0.05471029829410.04747446906880.324190387016-0.0660904409171-0.04359268620680.2519329431790.04199962570930.27220215777240.327525195916.670021264372.2550245239
32.44227388180.235353193615-0.3496858215281.486889861650.1442809160180.9576931577210.006316141389850.2065700209870.04736648853-0.0752221213689-0.07079091892720.364128062595-0.0271647692238-0.1485773999380.06329176219220.413784165213-0.140465273089-0.1008240961380.3252525285920.01886287239430.50049133987718.61249966724.8108692389259.3471707778
46.176437497432.53840873245-0.3996030361553.03652144421-0.5700168947641.99387287328-0.141795769024-0.02107672722460.93940614599-0.119216891330.1246104045470.612643271371-0.4415639108310.1998682416970.02804103577040.615567259827-0.103620527045-0.1715149923840.5567200144230.002253659332050.53375475780826.278111937615.7147945247.4780636332
52.002417405940.254759359262-0.3334293081471.64620046583-0.6181324501872.41353215848-0.0538230984930.1030156693870.653501547578-0.01433872506710.0676596810572-0.149295327741-0.3795302059170.0444654534849-0.02078509372580.408899870647-0.0757417426595-0.1502485916740.3038627474760.03686709453130.45596253652257.201926492650.928628110965.6741527718
62.25147127573-0.0546127744069-0.546682584951.40248577129-0.06162262336580.955229088716-0.167472691430.2118957067060.406266368595-0.1143268581310.1594113479030.0502088858102-0.221909274801-0.0204568367223-0.005615706562760.400482736744-0.100343100702-0.1165255017420.2772550677230.06676649363480.32977490210260.690340246844.044265660662.9879558807
70.8784639109210.118723630784-0.0886978669181.145761603430.3442507763391.06734992354-0.1054548785560.2951656132670.0470445476016-0.1661934643290.113792280239-0.1230468902850.05823222653090.218444177931-0.00630457292840.41355087609-0.112348047155-0.03119495554330.4775383305190.01473720970210.23093432518372.410197258120.396740379946.5469118683
82.922728417162.131650256482.951029398592.166975633891.507501142623.67305409374-0.7231620250461.37858844230.108677517447-0.5355548138110.496681476780.0914449162278-0.08221544141760.2419615444320.2508714803110.501492260527-0.117556256489-0.01401144550310.5261609363190.005287646879090.23824103354767.880082206323.993942399141.9320358275
91.47362209424-0.467856520417-0.4520864454081.76826667830.1036223123521.14449676394-0.03146718941450.4990710334140.514813326676-0.4666683747290.088771918155-0.134836769226-0.3676898857960.207866701848-0.06923714583560.593102312084-0.270707957644-0.04234186693720.6154455847180.2049733545180.5165392828677.75526505749.415560555844.2492976358
103.04485183221.66827415533-0.2093688459835.26083601042-0.9310484553432.47116872853-0.3298841112140.7322698759170.235128556349-1.094487418250.4559346889990.1379522695670.0953986545176-0.153218528553-0.1003262868170.674432183356-0.120119217875-0.07252551003750.6035608941530.193096617910.40573466328659.659510718947.9547011643.8876666553
112.63209326370.0419554195109-0.2374661142861.019152430490.1790671182572.419016765680.06760395169240.4198930446030.262243468452-0.1373564371160.02147961904030.119980138542-0.316014795141-0.13043185313-0.06973530548880.377163483923-0.0169835686833-0.0685063117440.3032732619170.08571224122850.41108291970737.0566673448100.78270714247.682360747
122.214581588260.0951366666880.2630466279633.077103086920.1860011314430.8992730993930.098002492916-0.466385291111-0.1088679371150.59200291759-0.02657010304120.0657571718235-0.116172870442-0.0351772944797-0.05040637330410.380071509904-0.0622371139993-0.04190168412220.4171631755890.05951254854210.27193411631537.428121517382.682986286277.7103408947
135.231364357853.48228414878-1.958847776633.66547774196-1.21303958161.342450838770.206530666157-0.488685033131-0.5297494196190.425184893719-0.173462324506-0.548954446548-0.2372564156890.384298609609-0.08226381819850.454033721133-0.112943121492-0.2014428828250.451047177360.0616401511020.44411674251259.337376872185.546748923974.575536986
143.250956319872.225117186281.246843080932.570379249412.198853001713.062493528430.0102459066192-0.410826854475-0.216113024988-0.2106888713180.00107061163625-0.262264614625-0.3420863297850.191102197844-0.211971372910.431556931718-0.087719363219-0.1263078992360.4003065495150.106543362030.39389031450745.342155621279.337493501471.2506041252
152.344368803580.4332329569630.201434345091.1923729468-0.4980528129891.17772420960.1113170442920.005568115885260.0772008979450.0716085338636-0.0715604063948-0.252772124216-0.03799273493230.0478492898713-0.05068717158070.410951763515-0.133175058451-0.09391193418370.338678899889-0.02466500873230.49507821273461.011581585198.559735987760.4927629606
162.362474390151.014236680990.5936041465062.365323305612.365522675013.6207145964-0.102248101957-0.0609959458147-0.690029743845-0.0109645146912-0.0111916370594-0.3602476052710.5184960706330.01950760181070.1430592482790.45703388259-0.0395330713317-0.05594910623590.3756483737830.106110160690.47720334140952.780260421188.127130770548.5991257072
171.90791153952-0.5527076742180.4247720414250.864893297975-0.783897888632.337335411190.056430206543-0.4357831636230.369491770560.3135418161920.1606337268610.122765960193-0.633999594702-0.697474978744-0.1974755252850.7141086814890.1020796844480.1378123464280.664615777595-0.06365009148930.40799645984163.911057769525.41615332686.6697360698
180.947320280831-0.05638315940380.1566661404911.863580035230.1380880413991.233087393330.1512531222140.1846280339240.0827848593401-0.140975391822-0.0407891216211-0.004662383513450.0240371803642-0.122337528257-0.1072844703740.4392606342050.05299511782970.02805997206750.579918750439-0.002155790729430.2764027211673.41874900116.10564251384-19.8648905782
192.35304873369-0.2636144028660.3688642259551.19712628302-0.261517233342.25419968950.198993051440.06183157073970.345566239465-0.002224775909770.02465912892370.267385127353-0.45698943351-0.570696419828-0.2169302757710.6403243342870.1708979561530.1543773190850.6211601720940.09818055157230.50104698718659.643669710331.1826118249-17.6728795049
201.644843539010.3338235191590.2277274407310.4916524105120.173623953741.78128325795-0.0193025484124-0.317337809379-0.8331184681270.1454527080960.1636075805560.5352963184560.34412781365-0.147485372204-0.06733436521380.517114809503-0.0916570814662-0.03967444105250.4421251304050.2383962423610.81565651361824.233922036751.056292904268.603646329
211.93952748151-0.0734694304926-0.1544372890591.76350043943-0.04928185141311.778473044160.0231231760925-0.159859758226-0.4733959439620.08478423424860.1401165348280.4424599275530.207482903099-0.368610666803-0.113692925310.357732129852-0.106296708737-0.04670360975120.4042339553010.1901390495220.6132609357220.580768846258.406739590867.218599324
222.207076399490.4350015584080.3204991637882.01877998853-0.1170439356590.967611225249-0.0674990087839-0.04065480514090.0228680932514-0.05761455571270.2051538615250.59280094213-0.117117325112-0.437707009967-0.07723446054180.2839157204910.0132192445213-0.03535141659230.5597047731720.1229895174410.5063040478346.9200723015983.4617123755.3659955186
236.640970896471.85441438613-1.743268157962.19248490941-0.7168779733922.2396666341-0.2331060598980.274944528443-0.207656803281-0.187022659070.235378655610.5088975054710.0569455411101-0.441292617520.002650301082160.3493348735830.00238954787684-0.109175901460.4839956457850.1330798828890.5304525788329.1773250145280.365587139749.3886567505
241.91228328811-0.8142997559790.3624680284981.672311848410.1563860586640.7672715650470.194539461374-0.0122368968397-0.873719603346-0.3940053074720.163261242930.9009531989670.403579057148-0.475199260891-0.1891915406670.492669220951-0.243216227586-0.2382226404230.7144712669210.1535659680041.194229098730.57529406283254.803043042951.1616481067
255.402480961142.411540546991.346392918312.176466897332.671846537034.383276653550.1762708625860.672229229836-0.499379961238-0.999019116525-0.04113105029290.506127003378-0.2048289910370.0426177282443-0.1299849708470.493518643995-0.0103467584341-0.2794344757770.4746900017650.0573851764530.80653581658618.253549940556.109668780548.0343429556
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'B' and (resid 1 through 158 )
2X-RAY DIFFRACTION2chain 'B' and (resid 159 through 398 )
3X-RAY DIFFRACTION3chain 'B' and (resid 399 through 558 )
4X-RAY DIFFRACTION4chain 'B' and (resid 559 through 592 )
5X-RAY DIFFRACTION5chain 'A' and (resid 1 through 66 )
6X-RAY DIFFRACTION6chain 'A' and (resid 67 through 158 )
7X-RAY DIFFRACTION7chain 'A' and (resid 159 through 346 )
8X-RAY DIFFRACTION8chain 'A' and (resid 347 through 380 )
9X-RAY DIFFRACTION9chain 'A' and (resid 381 through 557 )
10X-RAY DIFFRACTION10chain 'A' and (resid 558 through 592 )
11X-RAY DIFFRACTION11chain 'D' and (resid 2 through 158 )
12X-RAY DIFFRACTION12chain 'D' and (resid 159 through 306 )
13X-RAY DIFFRACTION13chain 'D' and (resid 307 through 346 )
14X-RAY DIFFRACTION14chain 'D' and (resid 347 through 380 )
15X-RAY DIFFRACTION15chain 'D' and (resid 381 through 557 )
16X-RAY DIFFRACTION16chain 'D' and (resid 558 through 592 )
17X-RAY DIFFRACTION17chain 'E' and (resid 1 through 158 )
18X-RAY DIFFRACTION18chain 'E' and (resid 159 through 381 )
19X-RAY DIFFRACTION19chain 'E' and (resid 382 through 592 )
20X-RAY DIFFRACTION20chain 'C' and (resid 2 through 66 )
21X-RAY DIFFRACTION21chain 'C' and (resid 67 through 158 )
22X-RAY DIFFRACTION22chain 'C' and (resid 159 through 339 )
23X-RAY DIFFRACTION23chain 'C' and (resid 340 through 381 )
24X-RAY DIFFRACTION24chain 'C' and (resid 382 through 557 )
25X-RAY DIFFRACTION25chain 'C' and (resid 558 through 592 )

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