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- PDB-7nny: Crystal structure of Mycobacterium tuberculosis ArgF in complex w... -

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Basic information

Entry
Database: PDB / ID: 7nny
TitleCrystal structure of Mycobacterium tuberculosis ArgF in complex with naphthalen-1-ol.
ComponentsOrnithine carbamoyltransferaseOrnithine transcarbamylase
KeywordsTRANSFERASE / ArgF / Ornithine Carbamoyltransferase
Function / homology
Function and homology information


ornithine carbamoyltransferase / ornithine carbamoyltransferase activity / citrulline biosynthetic process / arginine biosynthetic process via ornithine / arginine biosynthetic process / amino acid binding / cytoplasm
Similarity search - Function
Ornithine carbamoyltransferase / Ornithine/putrescine carbamoyltransferase / Aspartate and ornithine carbamoyltransferases signature. / Aspartate/ornithine carbamoyltransferase / Aspartate/ornithine carbamoyltransferase, Asp/Orn-binding domain / Aspartate/ornithine carbamoyltransferase, carbamoyl-P binding / Aspartate/ornithine carbamoyltransferase superfamily / Aspartate/ornithine carbamoyltransferase, Asp/Orn binding domain / Aspartate/ornithine carbamoyltransferase, carbamoyl-P binding domain
Similarity search - Domain/homology
1-NAPHTHOL / PHOSPHATE ION / Ornithine carbamoyltransferase
Similarity search - Component
Biological speciesMycobacterium tuberculosis H37Rv (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.57 Å
AuthorsMendes, V. / Gupta, P. / Burgess, A. / Sebastian-Perez, V. / Cattermole, E. / Meghir, C. / Blundell, T.L.
Funding support United States, 1items
OrganizationGrant numberCountry
Bill & Melinda Gates FoundationOPP1158806 United States
CitationJournal: Comput Struct Biotechnol J / Year: 2021
Title: A fragment-based approach to assess the ligandability of ArgB, ArgC, ArgD and ArgF in the L-arginine biosynthetic pathway of Mycobacterium tuberculosis
Authors: Gupta, P. / Thomas, S.E. / Zaidan, S.A. / Pasillas, M.A. / Cory-Wright, J. / Sebastian-Perez, V. / Burgess, A. / Cattermole, E. / Meghir, C. / Abell, C. / Coyne, A.G. / Jacobs, W.R. / ...Authors: Gupta, P. / Thomas, S.E. / Zaidan, S.A. / Pasillas, M.A. / Cory-Wright, J. / Sebastian-Perez, V. / Burgess, A. / Cattermole, E. / Meghir, C. / Abell, C. / Coyne, A.G. / Jacobs, W.R. / Blundell, T.L. / Tiwari, S. / Mendes, V.
History
DepositionFeb 25, 2021Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jun 30, 2021Provider: repository / Type: Initial release
Revision 1.1Jan 31, 2024Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Ornithine carbamoyltransferase
B: Ornithine carbamoyltransferase
C: Ornithine carbamoyltransferase
D: Ornithine carbamoyltransferase
E: Ornithine carbamoyltransferase
F: Ornithine carbamoyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)202,02529
Polymers199,2506
Non-polymers2,77523
Water31,9231772
1
A: Ornithine carbamoyltransferase
B: Ornithine carbamoyltransferase
C: Ornithine carbamoyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)101,06015
Polymers99,6253
Non-polymers1,43512
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7670 Å2
ΔGint-60 kcal/mol
Surface area31200 Å2
MethodPISA
2
D: Ornithine carbamoyltransferase
E: Ornithine carbamoyltransferase
F: Ornithine carbamoyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)100,96514
Polymers99,6253
Non-polymers1,34011
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7410 Å2
ΔGint-58 kcal/mol
Surface area30940 Å2
MethodPISA
Unit cell
Length a, b, c (Å)91.947, 143.785, 97.278
Angle α, β, γ (deg.)90.000, 117.600, 90.000
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein
Ornithine carbamoyltransferase / Ornithine transcarbamylase / OTCase


Mass: 33208.324 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mycobacterium tuberculosis H37Rv (bacteria)
Gene: argF, Rv1656, MTCY06H11.21 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P9WIT9, ornithine carbamoyltransferase
#2: Chemical
ChemComp-PO4 / PHOSPHATE ION / Phosphate


Mass: 94.971 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: PO4
#3: Chemical
ChemComp-1NP / 1-NAPHTHOL / naphthalen-1-ol / 1-Naphthol


Mass: 144.170 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C10H8O / Feature type: SUBJECT OF INVESTIGATION
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1772 / 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: 2.86 Å3/Da / Density % sol: 56.99 %
Crystal growTemperature: 291 K / Method: vapor diffusion
Details: 150 mM ammonium dihydrogen phosphate 10 mM praseodymium acetate

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I04 / Wavelength: 0.9795 Å
DetectorType: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Aug 6, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9795 Å / Relative weight: 1
ReflectionResolution: 1.57→86.21 Å / Num. obs: 294032 / % possible obs: 94.6 % / Redundancy: 4.9 % / CC1/2: 0.999 / Rmerge(I) obs: 0.048 / Rpim(I) all: 0.023 / Rrim(I) all: 0.054 / Net I/σ(I): 15.4 / Num. measured all: 1448621 / Scaling rejects: 11
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. measured allNum. unique obsCC1/2Rpim(I) allRrim(I) allNet I/σ(I) obs% possible all
1.57-1.663.31.072105414316090.4240.6321.2550.969.8
4.97-86.215.10.0245132699790.9990.0110.02752.699.8

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Phasing

PhasingMethod: molecular replacement
Phasing MR
Highest resolutionLowest resolution
Rotation8.03 Å86.21 Å

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Processing

Software
NameVersionClassification
Aimless0.7.1data scaling
PHASER2.8.3phasing
PHENIX1.18.2refinement
PDB_EXTRACT3.27data extraction
XDSdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 2P2G
Resolution: 1.57→48.97 Å / SU ML: 0.18 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 20.14 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.1842 14812 5.04 %
Rwork0.1661 279122 -
obs0.167 293934 94.55 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 82.99 Å2 / Biso mean: 30.999 Å2 / Biso min: 16.37 Å2
Refinement stepCycle: final / Resolution: 1.57→48.97 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms13664 0 187 1776 15627
Biso mean--40.72 40.41 -
Num. residues----1809
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
1.57-1.590.33513270.32356022634961
1.59-1.610.32613520.30316454680666
1.61-1.630.31653450.28777073741872
1.63-1.650.30484170.2777434785176
1.65-1.670.27454230.26088011843481
1.67-1.690.25914460.24878528897487
1.69-1.720.27134860.23979237972394
1.72-1.740.25474820.2262987010352100
1.74-1.770.23824960.218982310319100
1.77-1.80.22785240.2069984210366100
1.8-1.830.24495010.2093982910330100
1.83-1.860.21895030.1923979610299100
1.86-1.90.21885040.1766985310357100
1.9-1.940.20595410.1754978810329100
1.94-1.980.1925130.1787984010353100
1.98-2.020.20135220.1695985310375100
2.02-2.070.19874780.17985810336100
2.07-2.130.18874840.1617987410358100
2.13-2.190.17565390.158976010299100
2.19-2.260.17535570.1593984310400100
2.26-2.350.17475320.1626980410336100
2.35-2.440.1885260.1602984810374100
2.44-2.550.19935000.1589986010360100
2.55-2.680.185480.162981010358100
2.68-2.850.18685860.168979810384100
2.85-3.070.17635120.1631986610378100
3.07-3.380.17555430.1617985810401100
3.38-3.870.17784660.1512993710403100
3.87-4.880.14465490.1373986910418100
4.88-48.970.16896100.1608988410494100
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)
10.9358-0.6676-0.12181.0536-0.03320.7103-0.0149-0.04460.07180.05610.0120.0194-0.04190.03200.1701-0.008-0.01690.1792-0.01740.1950.1876-4.4751-41.4704
20.8287-0.9596-0.01951.1164-0.17190.43550.09710.09510.0467-0.1842-0.1008-0.0652-0.02340.0314-0.00010.21090.0015-0.01010.2135-0.01090.19830.7408-1.9119-51.9972
30.32240.2782-0.19540.43550.21860.3595-0.062-0.016-0.0319-0.0510.0666-0.09440.0190.1703-00.17850.0186-0.00180.2538-0.010.211315.0344-19.494-49.7466
40.47460.0619-0.39540.98030.06161.5482-0.06860.0169-0.0397-0.09160.0819-0.09010.0950.02600.16910.02070.01890.206-0.00110.237313.7157-22.2025-55.0518
50.72810.1541-0.3110.59170.2690.4082-0.17-0.0599-0.15510.10380.0120.09680.1963-0.0496-0.00010.26920.00410.02980.2180.01230.24294.3853-31.0447-47.0104
60.4531-0.3698-0.27380.2999-0.03410.5056-0.022-0.09860.04020.08490.00740.0319-0.00870.0167-00.1857-0.0095-0.00360.2197-0.0090.20881.2162-8.6508-39.4904
71.65950.32510.38410.91870.30270.7665-0.0023-0.0039-0.00160.0595-0.06940.10720.02140.0089-0.00010.17090.00080.00190.2051-0.01020.2219-28.0244-13.575-38.7
80.53540.0256-0.37690.4843-0.15820.0666-0.05590.1812-0.1273-0.34830.09970.0124-0.0058-0.05760.00020.2578-0.02740.01080.3148-0.03770.2514-12.9342-18.5396-48.661
91.65650.31770.54660.80110.26010.7088-0.03670.2044-0.1971-0.018-0.02830.19050.1044-0.0215-0.00580.1715-0.01960.01260.2261-0.07120.3127-39.3044-23.6243-46.1744
100.85070.52710.51240.88750.07340.6635-0.20620.23860.1511-0.23440.03580.463-0.1474-0.1479-0.43640.2293-0.0245-0.13170.3653-0.02580.456-50.2182-12.5723-54.5687
110.35220.45610.1370.47110.20560.22180.0013-0.02540.050.0982-0.04630.274-0.0111-0.03490.00030.1831-0.00060.0110.2099-0.01210.2875-32.3727-12.0516-38.3563
120.53680.1294-0.24630.8267-0.01770.96590.0492-0.0069-0.02970.0137-0.04610.1168-0.0984-0.0507-00.20240.0137-0.02050.2117-0.01920.2151-22.08314.0091-47.4876
130.30120.3853-0.30211.0936-0.38070.7004-0.03310.13250.0069-0.14980.04490.1718-0.0119-0.1284-00.23510.0107-0.04740.2608-0.01610.2671-27.84639.1946-55.2756
141.14420.0002-0.4250.5215-0.56881.27540.03720.22590.1235-0.13010.01470.131-0.3038-0.163900.38430.0427-0.04060.25540.01370.2348-20.046128.478-66.092
150.72470.0537-0.09590.5329-0.75670.7780.01310.1189-0.0353-0.0618-0.0079-0.042-0.05920.2974-00.3246-0.007-0.00170.27530.01940.2234-7.13122.4725-69.584
160.17680.12070.26880.3896-0.15560.4480.04750.0378-0.00140.0209-0.05280.0326-0.2267-0.02250.00010.23450.0177-0.01480.2148-0.01310.2151-18.749817.167-47.9466
171.1257-0.4898-0.06220.91060.11150.6939-0.0663-0.0107-0.00840.07130.0944-0.0332-0.0162-0.0236-00.21530.02940.01320.21640.0170.1749-21.885721.86-21.7128
181.1672-0.97970.39830.7903-0.12020.3734-0.1528-0.17790.12670.18860.176-0.0516-0.0523-0.0510.00060.26520.0643-0.01730.2395-0.02010.1945-16.355325.9305-13.3685
190.6791-0.2119-0.18190.4630.20020.1743-0.0443-0.05120.11980.05220.12860.0162-0.1113-0.0144-0.00010.28620.09360.02590.25170.02370.2099-35.454538.0278-13.6277
200.1842-0.31550.02520.60450.31880.3666-0.0225-0.0180.33640.05010.156-0.0034-0.313-0.03490.00010.32710.06420.03750.25080.01740.3226-34.977144.4893-16.0271
210.4323-0.0163-0.0880.9630.47260.3017-0.1448-0.1405-0.06570.290.16190.24820.04720.0142-0.00330.32960.1160.10560.29840.07640.2513-44.087429.1631-7.3881
220.192-0.24320.02350.33550.16450.28430.02740.0161-0.0470.06110.05940.0156-0.0517-0.02360.00010.24870.03650.03140.2260.01960.2129-26.635322.0073-22.4293
230.41420.1435-0.04651.1008-0.67711.193-0.04030.08010.0075-0.04740.0076-0.01050.051-0.1592-00.2163-0.011-0.00360.2232-0.00780.1963-27.0507-6.1304-12.8517
240.4095-0.1189-0.19630.7183-0.2410.11640.0317-0.12620.02790.30.0556-0.1316-0.2196-0.0488-0.00080.36210.04910.00870.27420.02850.201-31.577111.2094-6.5419
250.22920.6108-0.30030.7876-0.72030.75790.04330.0114-0.01870.1852-0.04520.1705-0.0416-0.137900.2584-0.0030.02390.2376-0.01490.2159-31.1119-5.8387-4.5372
260.3715-0.0421-0.11260.1283-0.25460.2744-0.06920.0065-0.0920.1035-0.0025-0.04450.2777-0.2648-0.00020.3261-0.0630.04620.2201-0.01930.2555-28.671-23.21641.9666
270.4136-0.0597-0.04360.0404-0.04740.1629-0.0571-0.0459-0.02950.03430.03640.1070.0468-0.159500.2909-0.05790.02930.2526-0.01230.2371-32.7528-18.64545.472
280.3136-0.22610.48740.3628-0.14561.0038-0.14540.077-0.13730.10430.29930.45340.1952-0.85590.03470.3096-0.10720.01520.41510.02140.3089-42.4444-19.86411.3382
290.8885-0.3142-0.45720.4088-0.40990.8257-0.085-0.2297-0.0873-0.03480.043-0.1110.15480.032800.3048-0.01770.03210.22070.00750.2457-24.8597-20.955912.2162
300.35390.2131-0.1020.3263-0.4710.6576-0.1129-0.0561-0.0851-0.0595-0.0496-0.08070.16940.3051-0.00030.32410.02830.05110.2430.03020.2885-15.5979-22.77145.5357
310.23950.0437-0.29740.2596-0.12450.3569-0.03050.0491-0.0266-0.1583-0.0036-0.0370.1574-0.1250.00020.2385-0.02830.01670.2453-0.00640.2372-25.0974-10.2737-12.4283
321.22350.1614-0.00740.76350.06740.7075-0.06660.0552-0.1516-0.02280.0613-0.08740.0220.0586-00.20560.00230.00680.1789-0.00760.21442.73061.8434-16.6644
330.21560.35450.23940.48160.03280.0368-0.043-0.09090.0030.1417-0.03340.0694-0.0314-0.160800.25080.01980.02190.2489-0.00520.2211-8.22894.727-6.7104
341.16230.3554-0.07760.09580.07910.5548-0.0269-0.1756-0.0670.0534-0.0364-0.0626-0.00350.077400.24420.009-0.00170.23820.01650.23072.3161.107-7.0445
350.19420.02290.31430.2409-0.12980.2442-0.0192-0.0290.00610.07480.0218-0.0645-0.01330.31840.00180.2921-0.0502-0.00640.3252-0.02540.290319.361415.4309-10.0998
360.91430.10380.73990.8108-0.04130.9076-0.0852-0.0754-0.07390.12550.0459-0.1747-0.14340.10920.00030.2903-0.0257-0.03740.2821-0.00890.277119.865814.4942-3.7141
370.5050.08090.49010.54210.1080.3226-0.2524-0.00390.20590.01710.03350.0155-0.28160.0019-00.3954-0.0375-0.07320.2424-0.00690.324912.915527.5897-9.8575
380.5860.12590.33060.0859-0.08780.5403-0.14070.0905-0.0037-0.01380.2080.0112-0.07830.01390.00020.23140.0042-0.00440.214-0.00890.23193.2217.2888-17.8273
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 0 through 64 )A0 - 64
2X-RAY DIFFRACTION2chain 'A' and (resid 65 through 143 )A65 - 143
3X-RAY DIFFRACTION3chain 'A' and (resid 144 through 187 )A144 - 187
4X-RAY DIFFRACTION4chain 'A' and (resid 188 through 245 )A188 - 245
5X-RAY DIFFRACTION5chain 'A' and (resid 246 through 284 )A246 - 284
6X-RAY DIFFRACTION6chain 'A' and (resid 285 through 307 )A285 - 307
7X-RAY DIFFRACTION7chain 'B' and (resid 1 through 64 )B1 - 64
8X-RAY DIFFRACTION8chain 'B' and (resid 65 through 94 )B65 - 94
9X-RAY DIFFRACTION9chain 'B' and (resid 95 through 215 )B95 - 215
10X-RAY DIFFRACTION10chain 'B' and (resid 216 through 284 )B216 - 284
11X-RAY DIFFRACTION11chain 'B' and (resid 285 through 307 )B285 - 307
12X-RAY DIFFRACTION12chain 'C' and (resid 1 through 64 )C1 - 64
13X-RAY DIFFRACTION13chain 'C' and (resid 65 through 143 )C65 - 143
14X-RAY DIFFRACTION14chain 'C' and (resid 144 through 231 )C144 - 231
15X-RAY DIFFRACTION15chain 'C' and (resid 232 through 284 )C232 - 284
16X-RAY DIFFRACTION16chain 'C' and (resid 285 through 307 )C285 - 307
17X-RAY DIFFRACTION17chain 'D' and (resid 0 through 64 )D0 - 64
18X-RAY DIFFRACTION18chain 'D' and (resid 65 through 143 )D65 - 143
19X-RAY DIFFRACTION19chain 'D' and (resid 144 through 187 )D144 - 187
20X-RAY DIFFRACTION20chain 'D' and (resid 188 through 215 )D188 - 215
21X-RAY DIFFRACTION21chain 'D' and (resid 216 through 284 )D216 - 284
22X-RAY DIFFRACTION22chain 'D' and (resid 285 through 307 )D285 - 307
23X-RAY DIFFRACTION23chain 'E' and (resid 1 through 64 )E1 - 64
24X-RAY DIFFRACTION24chain 'E' and (resid 65 through 94 )E65 - 94
25X-RAY DIFFRACTION25chain 'E' and (resid 95 through 143 )E95 - 143
26X-RAY DIFFRACTION26chain 'E' and (resid 144 through 159 )E144 - 159
27X-RAY DIFFRACTION27chain 'E' and (resid 160 through 187 )E160 - 187
28X-RAY DIFFRACTION28chain 'E' and (resid 188 through 201 )E188 - 201
29X-RAY DIFFRACTION29chain 'E' and (resid 202 through 245 )E202 - 245
30X-RAY DIFFRACTION30chain 'E' and (resid 246 through 284 )E246 - 284
31X-RAY DIFFRACTION31chain 'E' and (resid 285 through 307 )E285 - 307
32X-RAY DIFFRACTION32chain 'F' and (resid 0 through 50 )F0 - 50
33X-RAY DIFFRACTION33chain 'F' and (resid 51 through 83 )F51 - 83
34X-RAY DIFFRACTION34chain 'F' and (resid 84 through 143 )F84 - 143
35X-RAY DIFFRACTION35chain 'F' and (resid 144 through 159 )F144 - 159
36X-RAY DIFFRACTION36chain 'F' and (resid 160 through 245 )F160 - 245
37X-RAY DIFFRACTION37chain 'F' and (resid 246 through 284 )F246 - 284
38X-RAY DIFFRACTION38chain 'F' and (resid 285 through 307 )F285 - 307

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