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- PDB-4zgl: Hit Like Protein -

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Basic information

Entry
Database: PDB / ID: 4zgl
TitleHit Like Protein
ComponentsUncharacterized HIT-like protein HP_0404
KeywordsCELL CYCLE
Function / homology
Function and homology information


D-alanine catabolic process / adenosine 5'-monophosphoramidase activity / hydrolase activity / cytosol / cytoplasm
Similarity search - Function
Histidine triad (HIT) protein / HIT domain / Histidine triad, conserved site / HIT domain signature. / HIT domain profile. / HIT-like domain / HIT-like / HIT family, subunit A / HIT-like superfamily / 2-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
ADENOSINE MONOPHOSPHATE / Uncharacterized HIT-like protein HP_0404
Similarity search - Component
Biological speciesHelicobacter pylori 26695 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.95 Å
AuthorsTarique, K.F. / Devi, S. / Abdul Rehman, S.A. / Gourinath, S.
CitationJournal: Acta Crystallogr.,Sect.F / Year: 2016
Title: Crystal structure of HINT from Helicobacter pylori.
Authors: Tarique, K.F. / Devi, S. / Abdul Rehman, S.A. / Gourinath, S.
History
DepositionApr 23, 2015Deposition site: RCSB / Processing site: PDBJ
SupersessionMay 27, 2015ID: 4Q61
Revision 1.0May 27, 2015Provider: repository / Type: Initial release
Revision 1.1Jan 13, 2016Group: Database references
Revision 1.2Oct 4, 2017Group: Data collection / Derived calculations / Category: diffrn_detector / pdbx_struct_oper_list
Item: _diffrn_detector.detector / _pdbx_struct_oper_list.symmetry_operation
Revision 1.3Jan 1, 2020Group: Database references / Category: citation / Item: _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.4Nov 8, 2023Group: 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: Uncharacterized HIT-like protein HP_0404
B: Uncharacterized HIT-like protein HP_0404
C: Uncharacterized HIT-like protein HP_0404
D: Uncharacterized HIT-like protein HP_0404
E: Uncharacterized HIT-like protein HP_0404
F: Uncharacterized HIT-like protein HP_0404
G: Uncharacterized HIT-like protein HP_0404
H: Uncharacterized HIT-like protein HP_0404
I: Uncharacterized HIT-like protein HP_0404
J: Uncharacterized HIT-like protein HP_0404
hetero molecules


Theoretical massNumber of molelcules
Total (without water)131,16615
Polymers129,43010
Non-polymers1,7365
Water00
1
A: Uncharacterized HIT-like protein HP_0404
B: Uncharacterized HIT-like protein HP_0404
hetero molecules


Theoretical massNumber of molelcules
Total (without water)26,2333
Polymers25,8862
Non-polymers3471
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2850 Å2
ΔGint-22 kcal/mol
Surface area10050 Å2
MethodPISA
2
C: Uncharacterized HIT-like protein HP_0404
D: Uncharacterized HIT-like protein HP_0404
hetero molecules


Theoretical massNumber of molelcules
Total (without water)26,2333
Polymers25,8862
Non-polymers3471
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2930 Å2
ΔGint-22 kcal/mol
Surface area10090 Å2
MethodPISA
3
E: Uncharacterized HIT-like protein HP_0404
F: Uncharacterized HIT-like protein HP_0404
hetero molecules


Theoretical massNumber of molelcules
Total (without water)26,2333
Polymers25,8862
Non-polymers3471
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2630 Å2
ΔGint-18 kcal/mol
Surface area10130 Å2
MethodPISA
4
G: Uncharacterized HIT-like protein HP_0404
H: Uncharacterized HIT-like protein HP_0404
hetero molecules


Theoretical massNumber of molelcules
Total (without water)26,2333
Polymers25,8862
Non-polymers3471
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2830 Å2
ΔGint-21 kcal/mol
Surface area9930 Å2
MethodPISA
5
I: Uncharacterized HIT-like protein HP_0404
J: Uncharacterized HIT-like protein HP_0404
hetero molecules


Theoretical massNumber of molelcules
Total (without water)26,2333
Polymers25,8862
Non-polymers3471
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2910 Å2
ΔGint-23 kcal/mol
Surface area10020 Å2
MethodPISA
Unit cell
Length a, b, c (Å)48.900, 75.640, 335.090
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B
12A
22C
13A
23D
14A
24F
15A
25G
16A
26H
17A
27I
18A
28J
19B
29C
110B
210D
111B
211F
112B
212G
113B
213H
114B
214I
115B
215J
116C
216D
117C
217F
118C
218G
119C
219H
120C
220I
121C
221J
122D
222F
123D
223G
124D
224H
125D
225I
126D
226J
127F
227G
128F
228H
129F
229I
130F
230J
131G
231H
132G
232I
133G
233J
134H
234I
135H
235J
136I
236J

NCS domain segments:
Dom-IDComponent-IDEns-IDRefine codeAuth asym-IDAuth seq-ID
1010A1 - 100
2010B1 - 100
1020A1 - 101
2020C1 - 101
1030A1 - 100
2030D1 - 100
1040A1 - 100
2040F1 - 100
1050A1 - 101
2050G1 - 101
1060A1 - 101
2060H1 - 101
1070A1 - 100
2070I1 - 100
1080A1 - 101
2080J1 - 101
1090B1 - 100
2090C1 - 100
10100B1 - 102
20100D1 - 102
10110B1 - 102
20110F1 - 102
10120B1 - 100
20120G1 - 100
10130B1 - 100
20130H1 - 100
10140B1 - 102
20140I1 - 102
10150B1 - 100
20150J1 - 100
10160C1 - 100
20160D1 - 100
10170C1 - 100
20170F1 - 100
10180C1 - 101
20180G1 - 101
10190C1 - 101
20190H1 - 101
10200C1 - 100
20200I1 - 100
10210C1 - 101
20210J1 - 101
10220D1 - 102
20220F1 - 102
10230D1 - 100
20230G1 - 100
10240D1 - 100
20240H1 - 100
10250D1 - 102
20250I1 - 102
10260D1 - 100
20260J1 - 100
10270F1 - 100
20270G1 - 100
10280F1 - 100
20280H1 - 100
10290F1 - 102
20290I1 - 102
10300F1 - 100
20300J1 - 100
10310G1 - 101
20310H1 - 101
10320G1 - 100
20320I1 - 100
10330G1 - 101
20330J1 - 101
10340H1 - 100
20340I1 - 100
10350H1 - 101
20350J1 - 101
10360I1 - 100
20360J1 - 100

NCS ensembles :
ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36

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Components

#1: Protein
Uncharacterized HIT-like protein HP_0404


Mass: 12943.020 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Helicobacter pylori 26695 (bacteria) / Strain: 26695 / Gene: HP_0404 / Production host: Escherichia coli (E. coli) / References: UniProt: P64382
#2: Chemical
ChemComp-AMP / ADENOSINE MONOPHOSPHATE


Mass: 347.221 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C10H14N5O7P / Comment: AMP*YM

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 2.39 Å3/Da / Density % sol: 48.62 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 6.5
Details: 12.5% PEG 3350, 12.5% PEG 1000, 12.5% MPD, 0.03M AMINO ACID

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: BM14 / Wavelength: 0.95372 Å
DetectorType: MAR scanner 345 mm plate / Detector: IMAGE PLATE / Date: Sep 30, 2013
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.95372 Å / Relative weight: 1
ReflectionResolution: 2.95→41.07 Å / Num. obs: 25808 / % possible obs: 96.1 % / Redundancy: 6.1 % / Net I/σ(I): 7.8
Reflection shellResolution: 2.95→3.1 Å / Redundancy: 6.3 % / Rmerge(I) obs: 0.826 / Mean I/σ(I) obs: 2.2 / % possible all: 96.6

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Processing

Software
NameVersionClassification
REFMAC5.8.0049refinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1XQU

1xqu
PDB Unreleased entry


Resolution: 2.95→41.07 Å / Cor.coef. Fo:Fc: 0.878 / Cor.coef. Fo:Fc free: 0.863 / SU B: 52.23 / SU ML: 0.411 / Cross valid method: THROUGHOUT / ESU R: 4.234 / ESU R Free: 0.494 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.28153 1298 5 %RANDOM
Rwork0.26474 ---
obs0.26559 24499 94.5 %-
Solvent computationIon probe radii: 0.9 Å / Shrinkage radii: 0.9 Å / VDW probe radii: 1 Å / Solvent model: MASK
Displacement parametersBiso mean: 57.444 Å2
Baniso -1Baniso -2Baniso -3
1--0.97 Å20 Å2-0 Å2
2--2.05 Å2-0 Å2
3----1.08 Å2
Refinement stepCycle: 1 / Resolution: 2.95→41.07 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7933 0 115 0 8048
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0090.0198235
X-RAY DIFFRACTIONr_bond_other_d0.0070.028158
X-RAY DIFFRACTIONr_angle_refined_deg1.4851.98211084
X-RAY DIFFRACTIONr_angle_other_deg1.663318856
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.1215986
X-RAY DIFFRACTIONr_dihedral_angle_2_deg32.51225.877359
X-RAY DIFFRACTIONr_dihedral_angle_3_deg17.473151571
X-RAY DIFFRACTIONr_dihedral_angle_4_deg16.9141510
X-RAY DIFFRACTIONr_chiral_restr0.1510.21242
X-RAY DIFFRACTIONr_gen_planes_refined0.0050.0219035
X-RAY DIFFRACTIONr_gen_planes_other0.0030.021814
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_it
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other
X-RAY DIFFRACTIONr_long_range_B_refined
X-RAY DIFFRACTIONr_long_range_B_other
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-IDDom-IDAuth asym-IDNumberRms dev position (Å)
11A60910.11
12B60910.11
21A60430.11
22C60430.11
31A58900.11
32D58900.11
41A60090.11
42F60090.11
51A59500.13
52G59500.13
61A60140.12
62H60140.12
71A60530.11
72I60530.11
81A61610.11
82J61610.11
91B59610.12
92C59610.12
101B59370.12
102D59370.12
111B61100.11
112F61100.11
121B60010.12
122G60010.12
131B59390.12
132H59390.12
141B61220.1
142I61220.1
151B60870.11
152J60870.11
161C57820.12
162D57820.12
171C59180.12
172F59180.12
181C59690.11
182G59690.11
191C59750.11
192H59750.11
201C59740.11
202I59740.11
211C60950.1
212J60950.1
221D62050.1
222F62050.1
231D60190.11
232G60190.11
241D60130.12
242H60130.12
251D60920.1
252I60920.1
261D58880.12
262J58880.12
271F59870.12
272G59870.12
281F61160.12
282H61160.12
291F61290.1
292I61290.1
301F60340.11
302J60340.11
311G59210.13
312H59210.13
321G62860.09
322I62860.09
331G61220.11
332J61220.11
341H59320.12
342I59320.12
351H60320.12
352J60320.12
361I61270.11
362J61270.11
LS refinement shellResolution: 2.95→3.027 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.385 93 -
Rwork0.364 1819 -
obs--95.89 %
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)
13.7764-0.94320.42821.896-0.53843.7751-0.1651-0.04760.0332-0.09110.18140.3252-0.1441-0.708-0.01630.3993-0.02440.0290.39950.05330.1188-23.8380.221-78.201
23.60770.4731-0.48632.4413-0.43116.1487-0.17440.18980.15570.06370.0432-0.2799-0.18210.42590.13110.322-0.02140.00470.2305-0.03220.1178-3.4060.794-73.841
32.70771.0981-1.04494.35090.07444.1798-0.02140.14710.02510.00590.0442-0.00240.2057-0.1943-0.02290.40180.0206-0.03660.04050.03570.056-0.359-41.36-23.855
43.85590.2893-0.46831.8646-0.1994.92370.1019-0.0340.30680.0714-0.0608-0.2583-0.32330.8243-0.04110.5239-0.1121-0.02530.15770.02080.091717.51-29.802-25.372
51.6781-0.90752.15463.14530.4646.32570.0657-0.21850.2332-0.3196-0.37770.1062-0.9326-1.00790.31210.76550.30660.02790.3778-0.01250.1151-19.29312.147-39.576
61.8322-0.18710.01663.49041.02775.399-0.04530.0916-0.03980.2645-0.03050.01320.1563-0.39640.07580.38280.02130.02350.0616-0.00710.0032-11.485-7.351-43.823
72.880.4591-0.80173.67550.62815.0245-0.0339-0.14770.34080.0523-0.00540.1225-0.4352-0.39440.03940.45260.0711-0.0360.1211-0.04710.1291-1.07-31.7387.67
83.2711-0.43511.40353.79170.63374.9206-0.0189-0.0189-0.0718-0.0559-0.0393-0.0666-0.17320.0890.05820.35120.017-0.00630.0112-0.00530.018213.881-46.50410.342
92.7167-0.46510.08462.52990.6924.32940.0966-0.3029-0.3195-0.0678-0.04090.08410.6882-0.2977-0.05570.6187-0.1539-0.02330.13970.03790.1286-15.204-7.924-108.413
103.26650.29650.46683.3611-0.93824.60210.1159-0.01470.1114-0.0398-0.1488-0.1243-0.18620.09010.03290.4079-0.06170.03950.0391-0.01830.0423-9.23112.171-110.595
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A1 - 101
2X-RAY DIFFRACTION2B1 - 101
3X-RAY DIFFRACTION3C1 - 101
4X-RAY DIFFRACTION4D1 - 102
5X-RAY DIFFRACTION5E3 - 102
6X-RAY DIFFRACTION6F1 - 102
7X-RAY DIFFRACTION7G1 - 101
8X-RAY DIFFRACTION8H1 - 101
9X-RAY DIFFRACTION9I1 - 102
10X-RAY DIFFRACTION10J1 - 101

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