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- PDB-6sch: NADH-dependent variant of CBADH -

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Open data


ID or keywords:

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Basic information

Entry
Database: PDB / ID: 6sch
TitleNADH-dependent variant of CBADH
ComponentsNADP-dependent isopropanol dehydrogenase
KeywordsOXIDOREDUCTASE / cofactor
Function / homology
Function and homology information


isopropanol dehydrogenase (NADP+) / isopropanol dehydrogenase (NADP+) activity / zinc ion binding
Similarity search - Function
Alcohol dehydrogenase, zinc-type, conserved site / Zinc-containing alcohol dehydrogenases signature. / Alcohol dehydrogenase-like, C-terminal / Zinc-binding dehydrogenase / Alcohol dehydrogenase, N-terminal / Alcohol dehydrogenase GroES-like domain / Polyketide synthase, enoylreductase domain / Enoylreductase / GroES-like superfamily / NAD(P)-binding domain superfamily
Similarity search - Domain/homology
NICOTINAMIDE-ADENINE-DINUCLEOTIDE / NADP-dependent isopropanol dehydrogenase
Similarity search - Component
Biological speciesClostridium beijerinckii (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.2 Å
AuthorsSelles Vidal, L. / Murray, J.W. / Heap, J.T.
Funding support United Kingdom, 1items
OrganizationGrant numberCountry
Biotechnology and Biological Sciences Research CouncilBB/N503873/1 United Kingdom
CitationJournal: Nat Commun / Year: 2021
Title: Versatile selective evolutionary pressure using synthetic defect in universal metabolism.
Authors: Selles Vidal, L. / Murray, J.W. / Heap, J.T.
History
DepositionJul 24, 2019Deposition site: PDBE / Processing site: PDBE
Revision 1.0Aug 26, 2020Provider: repository / Type: Initial release
Revision 1.1Mar 16, 2022Group: Database references / Category: citation / database_2
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.2Jan 24, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: NADP-dependent isopropanol dehydrogenase
B: NADP-dependent isopropanol dehydrogenase
C: NADP-dependent isopropanol dehydrogenase
D: NADP-dependent isopropanol dehydrogenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)159,81422
Polymers153,5344
Non-polymers6,28018
Water6,413356
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area25900 Å2
ΔGint-313 kcal/mol
Surface area43860 Å2
MethodPISA
Unit cell
Length a, b, c (Å)75.812, 99.570, 114.089
Angle α, β, γ (deg.)90.000, 102.768, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
41

NCS domain segments:

Ens-ID: 1 / Beg auth comp-ID: MET / Beg label comp-ID: MET / End auth comp-ID: HIS / End label comp-ID: HIS / Auth seq-ID: 1 - 352 / Label seq-ID: 1 - 352

Dom-IDComponent-IDSelection detailsAuth asym-IDLabel asym-ID
11(chain 'A' and resid 1 through 352)AA
22(chain 'B' and resid 1 through 352)BB
33(chain 'C' and resid 1 through 352)CC
44(chain 'D' and resid 1 through 352)DD

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Components

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Protein , 1 types, 4 molecules ABCD

#1: Protein
NADP-dependent isopropanol dehydrogenase / CbADH


Mass: 38383.547 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Clostridium beijerinckii (bacteria) / Gene: adh / Production host: Escherichia coli (E. coli)
References: UniProt: P25984, isopropanol dehydrogenase (NADP+)

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Non-polymers , 5 types, 374 molecules

#2: Chemical
ChemComp-NAD / NICOTINAMIDE-ADENINE-DINUCLEOTIDE


Mass: 663.425 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C21H27N7O14P2 / Feature type: SUBJECT OF INVESTIGATION / Comment: NAD*YM
#3: Chemical
ChemComp-2PE / NONAETHYLENE GLYCOL


Mass: 414.488 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C18H38O10 / Comment: precipitant*YM
#4: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Zn
#5: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Formula: Mg
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 356 / Source method: isolated from a natural source / Formula: H2O

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Details

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: 2.69 Å3/Da / Density % sol: 54.28 %
Crystal growTemperature: 290 K / Method: vapor diffusion / Details: 900 mM sodium citrate, 100 mM imidazole pH 8

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.97625 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Jul 28, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97625 Å / Relative weight: 1
ReflectionResolution: 2.192→74.165 Å / Num. obs: 83162 / % possible obs: 98 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 3.2 % / Biso Wilson estimate: 34.89 Å2 / CC1/2: 0.997 / Rmerge(I) obs: 0.096 / Rrim(I) all: 0.115 / Net I/σ(I): 7.5
Reflection shellResolution: 2.192→2.229 Å / Redundancy: 2.2 % / Rmerge(I) obs: 1.061 / Num. unique obs: 3576 / CC1/2: 0.347 / Rrim(I) all: 1.346 / % possible all: 84.4

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Processing

Software
NameVersionClassification
PHENIX1.16_3549refinement
PHENIX1.16_3549refinement
xia2data reduction
xia2data scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1kev
Resolution: 2.2→69.01 Å / SU ML: 0.255 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 22.699
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflectionSelection details
Rfree0.208 4038 4.88 %random
Rwork0.1636 78733 --
obs0.1658 82771 98.42 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 45.12 Å2
Refinement stepCycle: LAST / Resolution: 2.2→69.01 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms10666 0 332 356 11354
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.007511209
X-RAY DIFFRACTIONf_angle_d1.027715105
X-RAY DIFFRACTIONf_chiral_restr0.0611673
X-RAY DIFFRACTIONf_plane_restr0.00551906
X-RAY DIFFRACTIONf_dihedral_angle_d12.98196675
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.2-2.220.27521240.24942256X-RAY DIFFRACTION81.59
2.22-2.250.30451100.2582400X-RAY DIFFRACTION88.38
2.25-2.280.30011300.25812539X-RAY DIFFRACTION93
2.28-2.310.32031270.24282703X-RAY DIFFRACTION97.05
2.31-2.340.28861530.23662676X-RAY DIFFRACTION98.5
2.34-2.380.29751390.22542717X-RAY DIFFRACTION98.89
2.38-2.410.29321320.21722731X-RAY DIFFRACTION99.72
2.41-2.450.27711350.21212761X-RAY DIFFRACTION99.76
2.45-2.490.25591300.20082768X-RAY DIFFRACTION99.83
2.49-2.530.24331390.1932743X-RAY DIFFRACTION99.93
2.53-2.580.2561260.18632727X-RAY DIFFRACTION99.93
2.58-2.630.26591370.19232791X-RAY DIFFRACTION99.9
2.63-2.680.241560.19212705X-RAY DIFFRACTION99.93
2.68-2.740.25041550.17882722X-RAY DIFFRACTION99.79
2.74-2.80.23651630.18022746X-RAY DIFFRACTION99.97
2.8-2.870.22741350.17532743X-RAY DIFFRACTION99.93
2.87-2.950.22851480.17572741X-RAY DIFFRACTION99.86
2.95-3.040.24541300.17852791X-RAY DIFFRACTION99.97
3.04-3.140.21121420.18182751X-RAY DIFFRACTION99.86
3.14-3.250.22681260.18232744X-RAY DIFFRACTION100
3.25-3.380.2511360.17312773X-RAY DIFFRACTION99.83
3.38-3.530.20171410.15872746X-RAY DIFFRACTION99.83
3.53-3.720.17921580.15052751X-RAY DIFFRACTION99.76
3.72-3.950.16791370.13552799X-RAY DIFFRACTION99.93
3.95-4.260.15361360.12192752X-RAY DIFFRACTION99.93
4.26-4.680.15231410.11582766X-RAY DIFFRACTION99.93
4.68-5.360.15171570.1292768X-RAY DIFFRACTION99.93
5.36-6.750.21011420.15422799X-RAY DIFFRACTION99.97
6.75-69.010.17941530.14172824X-RAY DIFFRACTION99.3
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)
12.671722505850.5589048917430.7051555680182.425682821910.005428477144741.672285095960.099129060893-0.3797624142750.03967675473040.267835048822-0.0492206481587-0.09757310367710.0175179227718-0.0380406083775-0.04914259194590.2844128666640.002284087356960.0223924257610.3019677518320.01358802403860.22720681012751.4677439934-20.50595842752.1118508377
22.45629872332-0.607196207722-0.007325707533782.47380311146-0.2236835386651.234569294070.0697962643153-0.08913771599230.4608279219560.04743172798-0.0479730752329-0.16243245053-0.2250079186070.138318150457-0.02946601519370.258588083957-0.04922996070130.01323001281220.259486693743-0.009910606056830.32511175988642.1096904067-0.75357040693236.2396522396
34.159286835361.940708568022.655404751994.235684218441.615056807722.07737943957-0.106920271344-0.2934036236880.6172593194130.370528101964-0.0607302432798-0.134456554235-0.3270227082740.4378137668840.1683574646950.270044467457-0.002430408795890.03013719370990.365418578832-0.02851572535230.42093687934861.4598235086-6.6113437453447.407100511
42.68425555246-0.219807161449-0.1466154137432.047151742770.4473422667525.561004149930.1595986837340.1544191103380.658382736114-0.0185660544859-0.02779891879920.381509936516-0.859965444245-0.0889656423172-0.05139414804860.4103186385110.09924840353260.02612102484450.2977190759170.06431064114350.6036471153434.512920605399.7960377849223.4229206366
54.65089806935-0.833133628636-0.1961899713040.784825053926-0.1357185157912.084512438240.1460370702020.1804976155860.660131980025-0.136523636971-0.08493399920430.117939384488-0.165957261471-0.186067710212-0.04058302543620.2730498239190.03685176003370.008388471449050.2175944915980.04761670209170.36965509483910.56935923941.295933984321.4117180389
62.17316539859-0.4291959144773.148380582565.05179693526-3.776989058927.07694830623-0.0613463543073-0.01409667604320.0673443587622-0.13650499739-0.0719259344374-0.07090352639420.194457221189-0.1282477236430.1403947596470.189533582214-0.02220977508580.07450598452260.228281832615-0.03286545936130.30092518697815.9006545311-12.710582800436.6238999386
78.23299699078-0.62092711247-0.7811139224692.47187037849-2.941067473575.36421548032-0.0508975513664-0.1684880943340.2712376594740.1861542053650.1613614427510.300840037153-0.00171470847185-0.73842762722-0.0387223706140.187238472543-0.04562264810370.03319059824490.289863907107-0.0391498572510.2557879526677.55020759269-13.760264559741.8668885784
85.627765977070.359550822833-0.8504533295073.59708128383-1.016929272127.90399276873-0.0560091173249-0.4786376535820.08214736710180.464270200694-0.03953082679710.2097547426640.067176512782-0.1414244792120.07573416332020.252743861988-0.04323419981590.0497097515750.221781811582-0.07304092688960.22219812703515.6196961539-13.591533701151.6463492374
92.570211555050.4677043011531.206562757380.916133318978-0.1887661010582.239594164580.0399261988102-0.1652636596690.3790099041530.163189024729-0.132443535650.203126814416-0.166559288307-0.1108919028880.1208054142210.2522615544190.002098018526230.05400849646620.220589537947-0.04404230107560.31880449067721.3750199501-6.3306726002939.327910455
105.67627340854-4.15260292288-2.675421775553.974180356571.812388762822.609215120180.0483543367343-0.005420810627750.2381665969320.155461546785-0.209807067210.6329669249490.00380316228611-0.4436793003390.2027337444050.168904598236-0.0256965488512-0.01791032873690.387156538542-0.04951094797210.496919785008-2.31375461189-9.5123684528531.6750266167
114.2677298338-0.7286299314-3.400518447748.99404152207-2.895913115567.009944234590.287190509188-0.2430507473360.7879931431470.5774979292270.1467546555450.491636399624-1.31956204493-0.514600035905-0.3824308959370.3718526855670.09780046173830.1011402193780.3802839341-0.06680528574960.553889188604-4.138630143874.1588009092236.3446809732
124.038279477471.290256766022.34182633095.283888124391.897545866573.703453928960.07338380999690.396126701326-0.464770084159-0.2483148315910.0468909895545-0.1040542682380.2523997700160.331191271613-0.1219294260990.387116282645-0.00547916198390.03966440850850.2843648835040.05661808265440.26000697553528.0089614675-51.113415062339.3463740047
131.17125992212-0.4723329727830.5339871499311.56952544634-0.7926065417771.210208987950.101479336647-0.104414158517-0.134032415476-0.0830838882343-0.02604329291880.1519791673540.199919723979-0.15843285359-0.08832385865720.311406800736-0.03154001478770.01185855993680.240381154768-0.02373429465220.22862063139822.1256926077-36.062381311633.1828686188
143.498198817180.115406302835-1.203248061111.81691924168-0.3010935294082.351428642810.07470426166790.596817871299-0.139129369035-0.356448129919-0.04160725693530.08812360862790.241191094794-0.120659631042-0.05007339857010.3654516471290.0140298208245-0.03459053491640.309896310241-0.03227541987330.20603852139721.0334732576-29.304260843612.1311510899
153.061125402950.6139930912170.3676650357623.29179651525-0.4790302241181.59207221820.09377369915410.0946604599676-0.4135230792330.008179415201860.04928936493770.3881849514530.466918095564-0.237152703801-0.1572804614110.375457325052-0.1003347805560.003960387995470.2860043884660.02154833639780.27736254166214.8370432512-44.349408851436.2231878237
162.05060879350.581128756875-1.169907426061.15745223562-0.6171307028242.006924369070.02179160154550.306692183780.140400469214-0.2087367266890.009032731833690.0662729265633-0.0481326649471-0.0925680396654-0.01774605822150.3498960549980.0232972669638-0.007879759379690.3453595749390.1215400011530.32689488359334.8039955796-2.46108870055-0.292252891298
173.09918639240.8590348026120.1103573872612.193514807780.2216677599381.121057987250.0410433568510.400019837059-0.0642560145283-0.318074817865-0.0794066063869-0.2661806993010.1634354839490.2089757117130.03777482015670.3191620707470.08715178148530.06518220722670.3133450261310.03260320635140.21665270374645.8297577076-24.311111424515.5221981139
182.452445329580.097724169737-0.386809286711.34134703515-0.4312354532274.030582096290.03046359667850.172883857897-0.0181546566211-0.302033970935-0.025832465242-0.0311271301209-0.01655543719230.383067119329-0.009914043413560.3503540728580.005142555773190.076616164330.3052462887340.1132345007990.36539850707848.5291387746-4.642857670143.24126222006
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 150 )
2X-RAY DIFFRACTION2chain 'A' and (resid 151 through 310 )
3X-RAY DIFFRACTION3chain 'A' and (resid 311 through 352 )
4X-RAY DIFFRACTION4chain 'B' and (resid 1 through 79 )
5X-RAY DIFFRACTION5chain 'B' and (resid 80 through 150 )
6X-RAY DIFFRACTION6chain 'B' and (resid 151 through 176 )
7X-RAY DIFFRACTION7chain 'B' and (resid 177 through 210 )
8X-RAY DIFFRACTION8chain 'B' and (resid 211 through 245 )
9X-RAY DIFFRACTION9chain 'B' and (resid 246 through 310 )
10X-RAY DIFFRACTION10chain 'B' and (resid 311 through 326 )
11X-RAY DIFFRACTION11chain 'B' and (resid 327 through 352 )
12X-RAY DIFFRACTION12chain 'C' and (resid 1 through 79 )
13X-RAY DIFFRACTION13chain 'C' and (resid 80 through 210 )
14X-RAY DIFFRACTION14chain 'C' and (resid 211 through 292 )
15X-RAY DIFFRACTION15chain 'C' and (resid 293 through 355 )
16X-RAY DIFFRACTION16chain 'D' and (resid 1 through 150 )
17X-RAY DIFFRACTION17chain 'D' and (resid 151 through 292 )
18X-RAY DIFFRACTION18chain 'D' and (resid 293 through 354 )

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