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- PDB-9zok: Crystal structure of Phosphoribosylaminoimidazole carboxylase fro... -

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Basic information

Entry
Database: PDB / ID: 9zok
TitleCrystal structure of Phosphoribosylaminoimidazole carboxylase from Burkholderia xenovorans (ADP complex)
ComponentsN5-carboxyaminoimidazole ribonucleotide synthase
KeywordsLYASE / SSGCID / STRUCTURAL GENOMICS / SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE / TRANSFERASE / Phosphoribosylaminoimidazole carboxylase
Function / homology
Function and homology information


5-(carboxyamino)imidazole ribonucleotide synthase / 5-(carboxyamino)imidazole ribonucleotide synthase activity / phosphoribosylaminoimidazole carboxylase activity / 'de novo' IMP biosynthetic process / ATP binding / metal ion binding / cytosol
Similarity search - Function
Phosphoribosylaminoimidazole carboxylase, ATPase subunit / Phosphoribosylaminoimidazole carboxylase, C-terminal domain / Phosphoribosylaminoimidazole carboxylase C-terminal domain / : / Ribonucleotide synthetase preATP-grasp domain / ATP-grasp fold, ATP-dependent carboxylate-amine ligase-type / ATP-grasp domain / Rudiment single hybrid motif / ATP-grasp fold, subdomain 1 / Pre-ATP-grasp domain superfamily ...Phosphoribosylaminoimidazole carboxylase, ATPase subunit / Phosphoribosylaminoimidazole carboxylase, C-terminal domain / Phosphoribosylaminoimidazole carboxylase C-terminal domain / : / Ribonucleotide synthetase preATP-grasp domain / ATP-grasp fold, ATP-dependent carboxylate-amine ligase-type / ATP-grasp domain / Rudiment single hybrid motif / ATP-grasp fold, subdomain 1 / Pre-ATP-grasp domain superfamily / ATP-grasp fold / ATP-grasp fold profile.
Similarity search - Domain/homology
ADENOSINE-5'-DIPHOSPHATE / DI(HYDROXYETHYL)ETHER / TRIETHYLENE GLYCOL / N5-carboxyaminoimidazole ribonucleotide synthase
Similarity search - Component
Biological speciesParaburkholderia xenovorans LB400 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.09 Å
AuthorsSeattle Structural Genomics Center for Infectious Disease / Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Funding support United States, 2items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)75N93022C00036 United States
National Institutes of Health/Office of the DirectorS10OD030394 United States
CitationJournal: To be published
Title: Crystal structure of Phosphoribosylaminoimidazole carboxylase from Burkholderia xenovorans (ADP complex)
Authors: Liu, L. / Lovell, S. / Battaile, K.P.
History
DepositionDec 15, 2025Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 24, 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: N5-carboxyaminoimidazole ribonucleotide synthase
B: N5-carboxyaminoimidazole ribonucleotide synthase
C: N5-carboxyaminoimidazole ribonucleotide synthase
D: N5-carboxyaminoimidazole ribonucleotide synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)172,62020
Polymers170,0384
Non-polymers2,58116
Water12,358686
1
A: N5-carboxyaminoimidazole ribonucleotide synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,0915
Polymers42,5101
Non-polymers5824
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: N5-carboxyaminoimidazole ribonucleotide synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,3986
Polymers42,5101
Non-polymers8885
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: N5-carboxyaminoimidazole ribonucleotide synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,0775
Polymers42,5101
Non-polymers5684
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: N5-carboxyaminoimidazole ribonucleotide synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)43,0534
Polymers42,5101
Non-polymers5443
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)66.914, 169.040, 170.130
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

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Protein , 1 types, 4 molecules ABCD

#1: Protein
N5-carboxyaminoimidazole ribonucleotide synthase / N5-CAIR synthase / 5-(carboxyamino)imidazole ribonucleotide synthetase


Mass: 42509.523 Da / Num. of mol.: 4 / Fragment: S9-T397
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Paraburkholderia xenovorans LB400 (bacteria)
Gene: purK, Bxe_A0694 / Plasmid: BuxeA.00036.a.B2 / Production host: Escherichia coli BL21(DE3) (bacteria)
References: UniProt: Q13UJ9, 5-(carboxyamino)imidazole ribonucleotide synthase

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Non-polymers , 7 types, 702 molecules

#2: Chemical
ChemComp-ADP / ADENOSINE-5'-DIPHOSPHATE


Mass: 427.201 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C10H15N5O10P2 / Feature type: SUBJECT OF INVESTIGATION / Comment: ADP, energy-carrying molecule*YM
#3: Chemical ChemComp-PEG / DI(HYDROXYETHYL)ETHER


Mass: 106.120 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C4H10O3
#4: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Mg
#5: Chemical ChemComp-PGE / TRIETHYLENE GLYCOL


Mass: 150.173 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C6H14O4
#6: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C3H8O3
#7: Chemical ChemComp-PG4 / TETRAETHYLENE GLYCOL


Mass: 194.226 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C8H18O5 / Comment: precipitant*YM
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 686 / 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: 2.83 Å3/Da / Density % sol: 56.53 %
Crystal growTemperature: 291 K / Method: vapor diffusion, sitting drop / pH: 5.5
Details: BRK E6: 100 mM sodium citrate, pH 5.5, 200 mM sodium malonate, pH 5.0, 20% PEG 2000 MME. BuxeA.00036.a.B2.PW39468 at 23.8 mg/mL. Cocrystallization with 3mM ADP, plate 20558 E6 drop 2, Puck: ...Details: BRK E6: 100 mM sodium citrate, pH 5.5, 200 mM sodium malonate, pH 5.0, 20% PEG 2000 MME. BuxeA.00036.a.B2.PW39468 at 23.8 mg/mL. Cocrystallization with 3mM ADP, plate 20558 E6 drop 2, Puck: PSL-1915, Cryo: 20% PEG 200 + 80% crystallant

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: NSLS-II / Beamline: 19-ID / Wavelength: 0.9786 Å
DetectorType: DECTRIS EIGER2 XE 9M / Detector: PIXEL / Date: Nov 10, 2025
RadiationMonochromator: Double Crystal Si 111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9786 Å / Relative weight: 1
ReflectionResolution: 2.09→47.09 Å / Num. obs: 114968 / % possible obs: 100 % / Redundancy: 13.5 % / CC1/2: 0.998 / Rmerge(I) obs: 0.164 / Rpim(I) all: 0.046 / Rrim(I) all: 0.17 / Χ2: 1.1 / Net I/σ(I): 12.5 / Num. measured all: 1546549
Reflection shellResolution: 2.09→2.14 Å / % possible obs: 100 % / Redundancy: 13.4 % / Rmerge(I) obs: 1.706 / Num. measured all: 112015 / Num. unique obs: 8370 / CC1/2: 0.758 / Rpim(I) all: 0.482 / Rrim(I) all: 1.773 / Χ2: 0.97 / Net I/σ(I) obs: 1.6

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Processing

Software
NameVersionClassification
PHENIX(2.0_5765: ???)refinement
Aimlessdata scaling
XDSdata reduction
PHASERphasing
PDB_EXTRACTdata extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.09→47.09 Å / SU ML: 0.22 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 21.13 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2042 5605 4.88 %
Rwork0.168 --
obs0.1697 114829 99.95 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.09→47.09 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms11443 0 162 686 12291
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00911994
X-RAY DIFFRACTIONf_angle_d1.02916383
X-RAY DIFFRACTIONf_dihedral_angle_d12.5724360
X-RAY DIFFRACTIONf_chiral_restr0.0581886
X-RAY DIFFRACTIONf_plane_restr0.0092153
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.09-2.110.31321680.28733580X-RAY DIFFRACTION100
2.11-2.140.27071620.26463605X-RAY DIFFRACTION100
2.14-2.160.28491890.24253623X-RAY DIFFRACTION100
2.16-2.190.27961570.24243591X-RAY DIFFRACTION100
2.19-2.220.28261720.22783627X-RAY DIFFRACTION100
2.22-2.250.22091800.21973595X-RAY DIFFRACTION100
2.25-2.280.22882050.20243593X-RAY DIFFRACTION100
2.28-2.320.23691860.1953603X-RAY DIFFRACTION100
2.32-2.350.25112000.19063564X-RAY DIFFRACTION100
2.35-2.390.22242010.18873633X-RAY DIFFRACTION100
2.39-2.430.21631680.1843582X-RAY DIFFRACTION100
2.43-2.480.22051940.18113646X-RAY DIFFRACTION100
2.48-2.530.20421800.17723584X-RAY DIFFRACTION100
2.53-2.580.22772130.17693620X-RAY DIFFRACTION100
2.58-2.630.23891790.19163591X-RAY DIFFRACTION100
2.63-2.690.23841920.18333642X-RAY DIFFRACTION100
2.69-2.760.24092100.19633581X-RAY DIFFRACTION100
2.76-2.840.2511870.18233622X-RAY DIFFRACTION100
2.84-2.920.21031950.16873652X-RAY DIFFRACTION100
2.92-3.010.21282110.16343576X-RAY DIFFRACTION100
3.01-3.120.21252070.17233622X-RAY DIFFRACTION100
3.12-3.250.22821750.18163668X-RAY DIFFRACTION100
3.25-3.390.20351590.16833668X-RAY DIFFRACTION100
3.39-3.570.18441940.15443662X-RAY DIFFRACTION100
3.57-3.80.18631700.14813694X-RAY DIFFRACTION100
3.8-4.090.16241880.1383661X-RAY DIFFRACTION100
4.09-4.50.15751980.12143708X-RAY DIFFRACTION100
4.5-5.150.14221970.12473731X-RAY DIFFRACTION100
5.15-6.490.20071710.16083767X-RAY DIFFRACTION100
6.49-47.090.2141970.17883933X-RAY DIFFRACTION100
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)
10.08250.22230.01220.5168-0.14940.1034-0.0098-0.13910.10750.27020.0738-0.07150.01240.1571-00.35620.0148-0.01720.3781-0.05890.3352-14.702241.9036-13.3857
20.24130.03540.11220.1114-0.07410.24540.01060.20210.299-0.0936-0.0494-0.0092-0.0550.094300.34480.0015-0.00040.3750.02190.3317-26.87249.6459-27.1233
30.3554-0.1999-0.26320.57920.02310.29650.05980.0245-0.0080.0814-0.06960.15-0.01770.0727-00.31730.0205-0.02670.3597-0.00770.3191-48.247243.859-29.5451
40.8578-0.27680.10080.7065-0.26670.86040.04470.1272-0.0981-0.0781-0.03830.08720.0718-0.066300.29550.0185-0.01280.3341-0.06090.2681-27.243928.7304-23.9205
50.4128-0.12810.12080.2579-0.24150.22460.00450.0408-0.13760.0219-0.02190.3368-0.0284-0.149100.3316-0.00030.01090.341-0.04240.4038-32.845922.7534-12.4322
60.093-0.19020.17330.2205-0.12180.5215-0.0911-0.0458-0.03720.10370.0868-0.0221-0.11410.244100.39590.0217-0.01920.3793-0.02630.3577-12.152631.40420.7188
70.4066-0.10670.2208-0.0647-0.20930.8613-0.0201-0.0274-0.03240.12060.017-0.017-0.0410.060800.37370.0055-0.02630.3271-0.01920.3467-0.510418.620711.4834
80.11610.11510.10080.12310.04720.21550.00420.72560.2059-0.1724-0.0737-0.1103-0.20650.6442-0.00070.35530.0061-0.03430.63630.00080.393821.610810.13626.079
90.59910.04240.15650.5905-0.43860.75170.03320.0352-0.09080.0135-0.04780.01640.1140.0947-00.3240.0258-0.00610.319-0.04720.2974-2.32412.1966-5.9664
100.80360.1715-0.16750.3405-0.36140.26040.05050.0509-0.002-0.1099-0.0616-0.05880.00710.1837-00.30380.02270.01290.3928-0.04170.33653.983127.8578-20.1226
110.19770.3267-0.03880.81780.20940.5236-0.0420.1483-0.17130.1499-0.08840.11020.3698-0.0983-0.00010.3904-0.00330.04840.3612-0.10420.3876-3.6989-20.7135-50.252
120.841-0.3786-0.52920.1930.0470.62420.0062-0.03220.2099-0.04820.0474-0.0499-0.10360.079900.3451-0.01910.00270.335-0.09850.380413.4257-4.1874-49.4415
130.34490.0738-0.19560.1733-0.28840.38120.0169-0.06840.08680.1037-0.0837-0.0160.01770.4339-0.00160.35430.102-0.03290.5793-0.16520.425313.0323-12.3144-25.9268
140.0546-0.0352-0.03080.1326-0.03490.07730.15930.0744-0.2791-0.3107-0.06680.42580.6585-0.155300.63380.1013-0.03650.4324-0.05970.5765-3.9208-23.4039-24.2045
150.2128-0.2377-0.08710.27240.110.47380.0982-0.0932-0.0338-0.2295-0.06140.26510.8612-0.0042-0.03350.8262-0.0419-0.09370.3116-0.05930.6109-9.7963-31.9881-22.0035
160.48590.1683-0.18320.6623-0.30290.7647-0.0412-0.0932-0.50920.46740.05180.58640.6527-0.5434-0.00780.5268-0.19130.12550.74280.02780.8082-30.2121-19.8974-5.4425
170.53950.00180.64880.6260.14911.2240.0118-0.1479-0.09190.0822-0.05330.09530.1087-0.3338-00.36690.00390.00030.457-0.11860.4143-16.8368-8.9829-15.9632
180.510.00350.24030.2053-0.0410.05120.0459-0.05480.1834-0.0265-0.08540.0892-0.0393-0.199700.35190.0187-0.00920.475-0.1260.4537-22.9824-6.2624-36.9346
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 8 through 59 )
2X-RAY DIFFRACTION2chain 'A' and (resid 60 through 143 )
3X-RAY DIFFRACTION3chain 'A' and (resid 144 through 195 )
4X-RAY DIFFRACTION4chain 'A' and (resid 196 through 357 )
5X-RAY DIFFRACTION5chain 'A' and (resid 358 through 397 )
6X-RAY DIFFRACTION6chain 'B' and (resid 8 through 59 )
7X-RAY DIFFRACTION7chain 'B' and (resid 60 through 143 )
8X-RAY DIFFRACTION8chain 'B' and (resid 144 through 183 )
9X-RAY DIFFRACTION9chain 'B' and (resid 184 through 330 )
10X-RAY DIFFRACTION10chain 'B' and (resid 331 through 397 )
11X-RAY DIFFRACTION11chain 'C' and (resid 8 through 96 )
12X-RAY DIFFRACTION12chain 'C' and (resid 97 through 330 )
13X-RAY DIFFRACTION13chain 'C' and (resid 331 through 396 )
14X-RAY DIFFRACTION14chain 'D' and (resid 8 through 35 )
15X-RAY DIFFRACTION15chain 'D' and (resid 36 through 96 )
16X-RAY DIFFRACTION16chain 'D' and (resid 97 through 182 )
17X-RAY DIFFRACTION17chain 'D' and (resid 183 through 330 )
18X-RAY DIFFRACTION18chain 'D' and (resid 331 through 397 )

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