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- PDB-8wwu: 1-naphthylamine GS in complex with AMP PNP -

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Basic information

Entry
Database: PDB / ID: 8wwu
Title1-naphthylamine GS in complex with AMP PNP
ComponentsGlutamine synthetase
KeywordsLIGASE / glutamine synthetase / 1-naphthylamine glutamine synthetase
Function / homology
Function and homology information


glutamine biosynthetic process / glutamine synthetase activity
Similarity search - Function
Glutamine synthetase (GS) beta-grasp domain profile. / Glutamine synthetase (GS) catalytic domain profile. / Glutamine synthetase, N-terminal domain / Glutamine synthetase, N-terminal domain superfamily / Glutamine synthetase, catalytic domain / Glutamine synthetase, catalytic domain / Glutamine synthetase, catalytic domain / Glutamine synthetase/guanido kinase, catalytic domain
Similarity search - Domain/homology
PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER / : / Glutamine synthetase
Similarity search - Component
Biological speciesPseudomonas lactis (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2 Å
AuthorsZhang, S.T. / Zhou, N.Y.
Funding support China, 2items
OrganizationGrant numberCountry
National Natural Science Foundation of China (NSFC)31900075 China
National Natural Science Foundation of China (NSFC) China
CitationJournal: To Be Published
Title: Discovery of the 1-naphthylamine biodegradation pathway reveals a glutamine synthetase-like protein that catalyzes 1-naphthylamine glutamylation
Authors: Zhang, S.T. / Zhou, N.Y.
History
DepositionOct 26, 2023Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Jan 3, 2024Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Glutamine synthetase
B: Glutamine synthetase
C: Glutamine synthetase
D: Glutamine synthetase
E: Glutamine synthetase
F: Glutamine synthetase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)345,44330
Polymers341,6006
Non-polymers3,84224
Water37,9942109
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)123.685, 140.567, 217.028
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

#1: Protein
Glutamine synthetase /


Mass: 56933.402 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas lactis (bacteria) / Gene: HBO18_29070 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A7Y1Q2L1
#2: Chemical
ChemComp-ANP / PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER


Mass: 506.196 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C10H17N6O12P3 / Feature type: SUBJECT OF INVESTIGATION / Comment: AMP-PNP, energy-carrying molecule analogue*YM
#3: Chemical
ChemComp-MN / MANGANESE (II) ION


Mass: 54.938 Da / Num. of mol.: 12 / Source method: isolated from a natural source / Formula: Mn / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Mg / Feature type: SUBJECT OF INVESTIGATION
#5: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 2109 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY

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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: 2.89 Å3/Da / Density % sol: 57.39 %
Crystal growTemperature: 298 K / Method: vapor diffusion, hanging drop
Details: 0.1 M magnesium chloride hexahydrate, 0.1 M rubidium chloride, 0.1 M PIPES 7.0 and 20 % v/v PEG smear low

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Data collection

DiffractionMean temperature: 110 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL19U1 / Wavelength: 0.97853 Å
DetectorType: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Sep 10, 2022
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97853 Å / Relative weight: 1
ReflectionResolution: 2→49.69 Å / Num. obs: 251047 / % possible obs: 98.6 % / Redundancy: 7.3 % / CC1/2: 0.996 / Net I/σ(I): 10.6
Reflection shellResolution: 2→2.03 Å / Num. unique obs: 11527 / CC1/2: 0.891

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Processing

Software
NameVersionClassification
PHENIX(1.14_3260: 000)refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2→43.817 Å / SU ML: 0.2 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 23.26 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2065 12575 5.02 %
Rwork0.1795 --
obs0.1809 250611 98.29 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2→43.817 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms22991 0 204 2109 25304
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00723813
X-RAY DIFFRACTIONf_angle_d1.09932361
X-RAY DIFFRACTIONf_dihedral_angle_d8.29214200
X-RAY DIFFRACTIONf_chiral_restr0.0653512
X-RAY DIFFRACTIONf_plane_restr0.0074174
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2-2.02070.36194110.29317199X-RAY DIFFRACTION90
2.0207-2.04450.31784330.26837575X-RAY DIFFRACTION95
2.0445-2.06940.29054030.24827754X-RAY DIFFRACTION97
2.0694-2.09560.27543960.23667952X-RAY DIFFRACTION99
2.0956-2.12320.26694420.22187976X-RAY DIFFRACTION100
2.1232-2.15230.26794370.2197958X-RAY DIFFRACTION100
2.1523-2.1830.24724250.21047946X-RAY DIFFRACTION100
2.183-2.21560.23894290.20567985X-RAY DIFFRACTION100
2.2156-2.25020.23544380.1978011X-RAY DIFFRACTION100
2.2502-2.28710.23854140.19477973X-RAY DIFFRACTION100
2.2871-2.32650.21624080.18858004X-RAY DIFFRACTION100
2.3265-2.36880.2353890.1878056X-RAY DIFFRACTION100
2.3688-2.41440.22034310.18837861X-RAY DIFFRACTION98
2.4144-2.46370.21254290.1797831X-RAY DIFFRACTION98
2.4637-2.51720.20544270.18017990X-RAY DIFFRACTION100
2.5172-2.57580.21694170.18587993X-RAY DIFFRACTION99
2.5758-2.64020.23293980.18878015X-RAY DIFFRACTION99
2.6402-2.71160.22834010.1918048X-RAY DIFFRACTION99
2.7116-2.79130.25064180.19647997X-RAY DIFFRACTION99
2.7913-2.88140.22414490.18927961X-RAY DIFFRACTION99
2.8814-2.98440.23464430.19157979X-RAY DIFFRACTION99
2.9844-3.10390.21113900.18517830X-RAY DIFFRACTION97
3.1039-3.24510.19274130.18448035X-RAY DIFFRACTION99
3.2451-3.41610.19194430.18168020X-RAY DIFFRACTION99
3.4161-3.630.19024070.16558009X-RAY DIFFRACTION99
3.63-3.91010.17143960.15398049X-RAY DIFFRACTION99
3.9101-4.30330.14174210.13687879X-RAY DIFFRACTION97
4.3033-4.92530.15033910.13088083X-RAY DIFFRACTION98
4.9253-6.20260.16734280.15428056X-RAY DIFFRACTION97
6.2026-43.8170.17674480.16788011X-RAY DIFFRACTION94
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)
11.3498-0.06220.21171.04320.3240.9088-0.0119-0.2477-0.22070.21990.0331-0.11250.30480.18120.00570.30260.0632-0.0370.25280.0320.2249-11.692-5.49219.426
20.43550.122-0.20850.6964-0.0211.0652-0.01580.0104-0.05130.00320.0068-0.01140.1270.0335-0.01130.2058-0.0062-0.03120.176-0.00750.2072-19.517-0.199-0.871
31.1288-0.0632-0.20641.4143-0.03681.0439-0.0140.1634-0.2417-0.1819-0.04030.1350.3879-0.0374-0.00030.325-0.0223-0.03980.1813-0.03550.2402-24.582-17.84-3.71
41.14690.0146-0.24211.05950.20351.0502-0.01630.22850.2268-0.28480.0289-0.1404-0.35380.20460.02870.3231-0.081-0.00590.27540.01830.2657-11.02875.716-15.381
50.4735-0.02320.11670.7232-0.02991.0444-0.01890.00440.0533-0.01630.0011-0.0135-0.13120.03160.00850.20040.0063-0.00970.1826-0.00550.2178-19.66870.4314.578
60.91510.23670.24431.40460.15121.2246-0.0665-0.15720.23440.1086-0.02170.0918-0.4295-0.1080.02220.3750.0511-0.03530.2158-0.03340.2921-24.8888.0857.219
70.8181-0.0889-0.48420.8058-0.28512.58870.1061-0.2811-0.05770.4145-0.0299-0.49770.14690.4299-0.00040.4311-0.0032-0.1990.4065-0.02770.43131.75229.03146.022
80.41140.00080.0391.08270.02730.5289-0.0097-0.09610.05840.40140.0181-0.0912-0.00040.0653-0.00080.33020.0076-0.06070.2220.00160.1865-15.42825.42444.559
90.1487-0.053-0.09170.89190.15130.7971-0.00070.03980.02260.057-0.0072-0.01830.08150.0064-0.00660.2092-0.0152-0.03180.20510.01580.1761-21.57215.35325.723
100.8742-0.27020.28760.8903-0.26050.8664-0.0920.0078-0.14340.24290.1083-0.22630.13250.1353-0.00290.42450.0334-0.11070.24510.00790.2709-8.655-3.61144.152
110.8276-0.2709-0.08880.8931-0.12230.6113-0.0294-0.0225-0.19840.35440.01370.13280.3442-0.0297-0.01990.3875-0.0168-0.01050.21130.01990.2003-23.693-0.92643.831
120.667-0.06510.02261.206-0.1111.2368-0.0389-0.0942-0.05540.44880.06170.24480.034-0.181-0.03050.4082-0.01850.07620.2390.02430.2564-33.68315.36746.253
130.7437-0.24750.10661.0908-0.06490.90330.02260.2267-0.0684-0.3929-0.0316-0.2688-0.0360.23640.00220.3183-0.00030.08110.3072-0.00110.2918-8.13439.571-40.309
140.67210.256-0.16161.08610.1380.7906-0.03530.1846-0.0317-0.4520.0328-0.06040.17170.06260.02710.3779-0.00360.05310.26890.00240.2609-12.8441.099-42.753
150.28560.05670.15081.06850.14440.8583-0.00980.02120.0122-0.10190.0013-0.0572-0.05520.0630.00590.21320.00050.00580.21960.01710.1951-18.69455.256-27.108
161.09540.55320.09821.265-0.12651.2096-0.08340.1030.2628-0.21850.0192-0.2528-0.30090.42620.01870.4909-0.07690.06070.36460.05550.3718-8.41575.045-42.511
170.83880.1490.22940.9467-0.130.7769-0.02670.01970.2813-0.2746-0.01230.0635-0.4486-0.00730.00140.4352-0.0047-0.01350.25750.02350.2755-22.6970.716-39.641
180.62510.1572-0.00831.2139-0.08461.28480.05750.09030.1129-0.37560.02120.2037-0.1262-0.1318-0.0190.35830.021-0.07770.24550.02540.2576-31.96654.969-43.082
190.99460.03280.17021.0282-0.07070.95130.05790.1451-0.1791-0.2317-0.0625-0.29550.29430.3516-0.02290.3080.08860.04760.3353-0.01620.3019-4.0141.032-22.514
202.165-0.11650.13720.7226-0.24660.4666-0.07430.1238-0.563-0.41720.07450.00890.59270.0185-0.02680.54240.00440.00860.2929-0.04430.301-21.753-5.797-27.678
210.51120.22640.02721.0677-0.18380.73410.00590.0542-0.0348-0.18280.0051-0.07490.07330.0501-0.0040.2310.0115-0.00560.2269-0.01880.1785-17.50118.627-29.005
220.77270.18820.03451.2762-0.09011.1047-0.02160.1858-0.0167-0.49130.0725-0.0160.1316-0.0204-0.00960.4502-0.0225-0.03640.2461-0.02460.1793-23.54514.005-46.578
231.13450.1148-0.14810.9291-0.16121.04140.0493-0.04140.29110.1502-0.0423-0.1919-0.33960.1466-0.01210.2761-0.0483-0.04730.2153-0.01230.2585-11.96170.00728.22
240.5032-0.16540.03531.1859-0.06390.9457-0.0093-0.09190.03470.32560.0148-0.0086-0.0281-0.02640.00220.2424-0.0048-0.00820.1813-0.02120.1549-23.0253.57942.798
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1( CHAIN A AND RESID 4:129 )A4 - 129
2X-RAY DIFFRACTION2( CHAIN A AND RESID 130:289 )A130 - 289
3X-RAY DIFFRACTION3( CHAIN A AND RESID 290:495 )A290 - 495
4X-RAY DIFFRACTION4( CHAIN B AND RESID 4:129 )B4 - 129
5X-RAY DIFFRACTION5( CHAIN B AND RESID 130:289 )B130 - 289
6X-RAY DIFFRACTION6( CHAIN B AND RESID 290:495 )B290 - 495
7X-RAY DIFFRACTION7( CHAIN C AND RESID 5:32 )C5 - 32
8X-RAY DIFFRACTION8( CHAIN C AND RESID 33:172 )C33 - 172
9X-RAY DIFFRACTION9( CHAIN C AND RESID 173:289 )C173 - 289
10X-RAY DIFFRACTION10( CHAIN C AND RESID 290:315 )C290 - 315
11X-RAY DIFFRACTION11( CHAIN C AND RESID 316:430 )C316 - 430
12X-RAY DIFFRACTION12( CHAIN C AND RESID 431:495 )C431 - 495
13X-RAY DIFFRACTION13( CHAIN D AND RESID 4:84 )D4 - 84
14X-RAY DIFFRACTION14( CHAIN D AND RESID 85:129 )D85 - 129
15X-RAY DIFFRACTION15( CHAIN D AND RESID 130:291 )D130 - 291
16X-RAY DIFFRACTION16( CHAIN D AND RESID 292:327 )D292 - 327
17X-RAY DIFFRACTION17( CHAIN D AND RESID 328:430 )D328 - 430
18X-RAY DIFFRACTION18( CHAIN D AND RESID 431:495 )D431 - 495
19X-RAY DIFFRACTION19( CHAIN E AND RESID 6:64 )E6 - 64
20X-RAY DIFFRACTION20( CHAIN E AND RESID 65:110 )E65 - 110
21X-RAY DIFFRACTION21( CHAIN E AND RESID 111:291 )E111 - 291
22X-RAY DIFFRACTION22( CHAIN E AND RESID 292:495 )E292 - 495
23X-RAY DIFFRACTION23( CHAIN F AND RESID 6:129 )F6 - 129
24X-RAY DIFFRACTION24( CHAIN F AND RESID 130:495 )F130 - 495

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