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- PDB-3pzj: Crystal structure of a probable acetyltransferases (GNAT family) ... -

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Basic information

Entry
Database: PDB / ID: 3pzj
TitleCrystal structure of a probable acetyltransferases (GNAT family) from Chromobacterium violaceum ATCC 12472
ComponentsProbable acetyltransferases
KeywordsTRANSFERASE / MCSG / PSI-2 / Structural Genomics / Protein Structure Initiative / Midwest Center for Structural Genomics / GNAT family member / acetylotransferase
Function / homology
Function and homology information


peptide-alanine-alpha-N-acetyltransferase activity / peptide-serine-alpha-N-acetyltransferase activity / Transferases; Acyltransferases; Transferring groups other than aminoacyl groups
Similarity search - Function
: / Acetyltransferase (GNAT) domain / Gcn5-related N-acetyltransferase (GNAT) / Gcn5-related N-acetyltransferase (GNAT) domain profile. / GNAT domain / Acyl-CoA N-acyltransferase / Aminopeptidase / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
Probable acetyltransferases
Similarity search - Component
Biological speciesChromobacterium violaceum (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 1.85 Å
AuthorsNocek, B. / Stein, A. / Bigelow, L. / Feldmann, B. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)
CitationJournal: TO BE PUBLISHED
Title: Crystal structure of a probable acetyltransferases (GNAT family) from Chromobacterium violaceum ATCC 12472
Authors: Nocek, B. / Stein, A. / Bigelow, L. / Feldmann, B. / Joachimiak, A.
History
DepositionDec 14, 2010Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jan 19, 2011Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2Oct 30, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Probable acetyltransferases
B: Probable acetyltransferases
hetero molecules


Theoretical massNumber of molelcules
Total (without water)46,7985
Polymers46,6902
Non-polymers1083
Water2,468137
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3590 Å2
ΔGint-23 kcal/mol
Surface area17650 Å2
MethodPISA
Unit cell
Length a, b, c (Å)64.665, 67.434, 85.271
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 Probable acetyltransferases


Mass: 23344.809 Da / Num. of mol.: 2 / Fragment: sequence database residues 1-206
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Chromobacterium violaceum (bacteria) / Gene: CV_1740 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 magic
References: UniProt: Q7NX87, Transferases; Acyltransferases; Transferring groups other than aminoacyl groups
#2: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Na
#3: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H6O2
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 137 / Source method: isolated from a natural source / Formula: H2O
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: 1.99 Å3/Da / Density % sol: 38.22 %
Crystal growTemperature: 277 K / Method: vapor diffusion, sitting drop / pH: 7
Details: 35% Tacsimate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.9794 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Aug 9, 2010 / Details: mirrors
RadiationMonochromator: double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9794 Å / Relative weight: 1
ReflectionResolution: 1.85→50 Å / Num. all: 32410 / Num. obs: 32081 / % possible obs: 98.9 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 4.1 % / Biso Wilson estimate: 39.2 Å2 / Rmerge(I) obs: 0.071 / Net I/σ(I): 30.1
Reflection shellResolution: 1.85→1.92 Å / % possible all: 99.9

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Processing

Software
NameVersionClassification
SBC-Collectdata collection
HKL-3000phasing
SHELXmodel building
ARP/wARPmodel building
REFMAC5.5.0109refinement
HKL-3000data reduction
HKL-3000data scaling
SHELXphasing
RefinementMethod to determine structure: SAD / Resolution: 1.85→40 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.932 / SU B: 7.298 / SU ML: 0.102 / Cross valid method: THROUGHOUT / σ(F): 2 / σ(I): 2 / ESU R: 0.153 / ESU R Free: 0.148 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.24407 1615 5.1 %RANDOM
Rwork0.19492 ---
all0.198 31926 --
obs0.19745 30311 98.45 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parametersBiso mean: 27.458 Å2
Baniso -1Baniso -2Baniso -3
1--0.09 Å20 Å20 Å2
2--0.26 Å20 Å2
3----0.16 Å2
Refinement stepCycle: LAST / Resolution: 1.85→40 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms2909 0 6 137 3052
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0220.0213035
X-RAY DIFFRACTIONr_bond_other_d0.0020.022031
X-RAY DIFFRACTIONr_angle_refined_deg1.9231.9274136
X-RAY DIFFRACTIONr_angle_other_deg1.03234864
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.1615391
X-RAY DIFFRACTIONr_dihedral_angle_2_deg31.99222.109147
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.66515429
X-RAY DIFFRACTIONr_dihedral_angle_4_deg23.7141531
X-RAY DIFFRACTIONr_chiral_restr0.1310.2444
X-RAY DIFFRACTIONr_gen_planes_refined0.010.0213511
X-RAY DIFFRACTIONr_gen_planes_other0.0010.02718
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it1.1461.51910
X-RAY DIFFRACTIONr_mcbond_other0.3851.5779
X-RAY DIFFRACTIONr_mcangle_it1.84223010
X-RAY DIFFRACTIONr_scbond_it3.09331125
X-RAY DIFFRACTIONr_scangle_it4.514.51119
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 1.851→1.899 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.304 104 -
Rwork0.234 2194 -
obs--97.75 %
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)
10.01450.32070.06548.98311.76340.3597-0.0768-0.01860.0101-0.79790.1724-0.1188-0.19160.0201-0.09560.2235-0.03520.03280.3623-0.0540.26916.792414.6055-16.9318
229.77680.254-10.133910.07834.75716.05090.064-0.25010.2560.42290.3108-0.40210.19260.2478-0.37480.2114-0.0088-0.14240.09430.01780.206518.226314.9543-0.2057
34.21640.1289-0.66611.141-0.46790.60180.2405-0.3504-0.05250.3419-0.14120.0455-0.10710.104-0.09930.21380.011-0.00220.1668-0.02220.0664-3.34124.99847.8164
41.78861.07941.08321.61390.12972.91570.0656-0.1488-0.1030.19120.00890.12990.064-0.3044-0.07450.1085-0.0050.02070.20010.03860.1605-18.4919-7.27912.38
51.4442-0.16230.33211.871-1.05520.8881-0.08630.0573-0.0408-0.03310.11340.09340.0906-0.1087-0.02710.1234-0.03230.00320.18070.00570.1488-16.2186-9.7115-9.1525
62.5444-1.9872-0.65934.07930.51750.17420.0983-0.0191-0.13260.219-0.12280.0011-0.0087-0.00520.02440.1841-0.0042-0.00350.16540.02420.1283-8.8366-3.54421.5505
76.812-7.5312-4.819410.7742-4.179640.3518-1.3342-0.11720.34421.60860.9163-0.52021.1749-2.32660.41790.4623-0.02940.09940.3505-0.09380.2448-23.37231.28868.6793
84.86691.1199-0.24821.48540.55190.318-0.0808-0.0901-0.0560.0692-0.00140.09780.04280.01550.08220.1771-0.00190.00870.14590.0240.1303-8.2954-0.9034-1.7948
94.72271.11711.68941.39410.57070.768-0.16110.01940.04450.01520.0750.0735-0.0559-0.02680.08610.14610.0052-0.00980.16390.00710.1306-4.93361.4385-3.7718
1012.861710.98084.840434.85767.5172.27160.340.1848-0.176-1.4918-0.40980.9535-0.1122-0.01270.06980.19880.1454-0.08040.174-0.02810.2422-21.29977.9279-6.0392
118.4942-0.42762.26271.7081-0.40950.6551-0.0281-0.19650.26060.1348-0.00540.1355-0.0264-0.0430.03360.15910.018-0.00750.1689-0.03710.1327-8.96139.93392.0228
120.8475-0.08970.60010.33970.09392.0612-0.0282-0.05630.10860.034-0.007-0.01510.1113-0.10440.03520.1499-0.003-0.01890.15950.00430.1432-0.36575.7731-5.7565
131.2425-0.59420.39740.70550.34420.9511-0.0110.00410.0869-0.1046-0.00020.0016-0.0873-0.13310.01120.16510.0004-0.03160.16690.03280.1322-5.60317.9369-15.8733
146.03942.6407-1.91913.36730.93492.0325-0.14780.2718-0.1943-0.0055-0.02410.06330.0844-0.19290.17190.1751-0.0034-0.03340.1885-0.01410.1152-6.6563-6.519-22.1595
150.7549-0.02650.02120.56020.22792.1201-0.0440.00430.1923-0.05840.04640.0022-0.2314-0.0916-0.00250.16260.0156-0.02690.14-0.0060.174-0.545812.4958-6.825
164.39592.33732.12882.26612.03721.85280.05780.03750.54950.1263-0.3270.31280.1544-0.21870.26910.18620.0384-0.03120.283-0.01370.18822.8409-16.9595-23.3066
170.7219-0.85570.04013.841-0.58943.62230.30170.027-0.3139-0.334-0.2433-0.01430.4260.5103-0.05830.22530.0708-0.0980.1862-0.00590.232724.1107-17.5427-20.325
185.3550.05131.37531.77230.33142.98440.1099-0.1317-0.0991-0.0173-0.155-0.42140.39870.0890.0450.1098-0.0011-0.02320.19060.05950.184829.9517-15.1869-7.0378
192.8601-2.64110.25555.38651.37464.0614-0.31810.48030.97470.19680.0193-0.6475-0.22180.30420.29880.0455-0.0719-0.11060.1660.16410.479228.3075-0.1881-7.079
2012.001-5.82493.97266.6274-5.52214.7143-0.0693-0.14580.62350.1906-0.2919-0.4509-0.17570.29570.36120.11670.0019-0.0870.1606-0.05730.236926.9713-5.9979-0.8245
210.2706-0.20110.45290.57860.36892.01350.0313-0.0136-0.0144-0.0194-0.01690.03090.15270.0282-0.01440.1540.0107-0.01640.15840.02390.157918.9436-12.8435-6.4632
222.1338-0.7424-0.43590.91252.66899.79880.63680.43790.3292-0.03430.087-0.31350.53360.5638-0.72380.21240.16220.07480.3078-0.00950.347532.9808-15.252-18.7934
232.53060.06671.95681.1405-0.00531.52230.04050.00310.0165-0.1549-0.0704-0.12260.01910.0380.02990.1768-0.0095-0.00170.19580.02040.124520.8237-9.0226-14.6764
249.45797.04071.63365.3550.44125.84430.086-0.3874-0.08270.0711-0.222-0.08160.2594-0.47260.1360.26670.0589-0.01520.1406-0.01630.1614.4053-11.7034-16.5403
256.05720.73342.15810.3787-0.16581.7343-0.06980.11910.001-0.1349-0.066-0.0923-0.0540.20790.13580.2046-0.00910.00410.1490.02330.174120.4622-5.4628-16.1281
267.14753.25032.45132.051.23561.37750.04780.2187-0.17-0.1387-0.1041-0.0976-0.08270.1620.05640.19740.0090.02220.18950.0170.105421.1226-8.4863-25.4697
271.80780.86320.44353.16271.30960.54950.0560.0994-0.0238-0.09470.0122-0.1091-0.03080.0179-0.06820.18790.0014-0.01630.13620.00550.131110.1524-4.0167-20.2914
281.46751.25250.53242.85220.78154.0907-0.08380.25120.1631-0.38040.076-0.3215-0.13310.30670.00770.1632-0.01170.05850.13140.03160.160816.60365.5421-21.908
290.72330.964-0.89262.5893-0.59491.373-0.05890.0407-0.0132-0.06820.0597-0.06480.0748-0.045-0.00090.15170.0016-0.01050.1506-0.01420.17428.29128.9718-8.8096
300.3689-0.35350.19421.04511.0812.38330.0640.06320.1341-0.08-0.0382-0.17150.02490.0615-0.02590.16650.00760.00440.1420.0020.148512.38842.8811-17.1293
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A7 - 12
2X-RAY DIFFRACTION2A13 - 18
3X-RAY DIFFRACTION3A19 - 37
4X-RAY DIFFRACTION4A38 - 53
5X-RAY DIFFRACTION5A54 - 83
6X-RAY DIFFRACTION6A84 - 95
7X-RAY DIFFRACTION7A96 - 100
8X-RAY DIFFRACTION8A101 - 110
9X-RAY DIFFRACTION9A111 - 126
10X-RAY DIFFRACTION10A127 - 132
11X-RAY DIFFRACTION11A133 - 147
12X-RAY DIFFRACTION12A148 - 158
13X-RAY DIFFRACTION13A159 - 182
14X-RAY DIFFRACTION14A183 - 191
15X-RAY DIFFRACTION15A192 - 204
16X-RAY DIFFRACTION16B18 - 27
17X-RAY DIFFRACTION17B28 - 42
18X-RAY DIFFRACTION18B43 - 52
19X-RAY DIFFRACTION19B53 - 65
20X-RAY DIFFRACTION20B66 - 72
21X-RAY DIFFRACTION21B73 - 92
22X-RAY DIFFRACTION22B93 - 100
23X-RAY DIFFRACTION23B101 - 108
24X-RAY DIFFRACTION24B109 - 114
25X-RAY DIFFRACTION25B115 - 127
26X-RAY DIFFRACTION26B128 - 147
27X-RAY DIFFRACTION27B148 - 158
28X-RAY DIFFRACTION28B159 - 177
29X-RAY DIFFRACTION29B178 - 183
30X-RAY DIFFRACTION30B184 - 204

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