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- PDB-2w98: CRYSTAL STRUCTURE OF HUMAN ZINC-BINDING ALCOHOL DEHYDROGENASE 1 (... -

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Basic information

Entry
Database: PDB / ID: 2w98
TitleCRYSTAL STRUCTURE OF HUMAN ZINC-BINDING ALCOHOL DEHYDROGENASE 1 (ZADH1) IN TERNARY COMPLEX WITH NADP AND PHENYLBUTAZONE
ComponentsPROSTAGLANDIN REDUCTASE 2
KeywordsOXIDOREDUCTASE / 15-OXOPROSTALGLANDIN / MEDIUM-CHAIN DEHYDROGENASE/REDUCTASE
Function / homology
Function and homology information


13,14-dehydro-15-oxoprostaglandin 13-reductase / 15-oxoprostaglandin 13-oxidase [NAD(P)+] activity / : / Synthesis of Prostaglandins (PG) and Thromboxanes (TX) / prostaglandin metabolic process / cytoplasm
Similarity search - Function
Prostaglandin reductase 2 / Medium-chain dehydrogenase/reductase / Oxidoreductase, N-terminal domain / N-terminal domain of oxidoreductase / Quinone Oxidoreductase; Chain A, domain 1 / Medium-chain alcohol dehydrogenases, catalytic domain / Alcohol dehydrogenase-like, C-terminal / Zinc-binding dehydrogenase / GroES-like superfamily / NAD(P)-binding Rossmann-like Domain ...Prostaglandin reductase 2 / Medium-chain dehydrogenase/reductase / Oxidoreductase, N-terminal domain / N-terminal domain of oxidoreductase / Quinone Oxidoreductase; Chain A, domain 1 / Medium-chain alcohol dehydrogenases, catalytic domain / Alcohol dehydrogenase-like, C-terminal / Zinc-binding dehydrogenase / GroES-like superfamily / NAD(P)-binding Rossmann-like Domain / NAD(P)-binding domain superfamily / Alpha-Beta Complex / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
(2S)-2-hydroxybutanedioic acid / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / 4-BUTYL-1,2-DIPHENYL-PYRAZOLIDINE-3,5-DIONE / PHOSPHATE ION / Prostaglandin reductase 2
Similarity search - Component
Biological speciesHOMO SAPIENS (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.85 Å
AuthorsShafqat, N. / Yue, W.W. / Muniz, J. / Picaud, S. / Niesen, F. / Arrowsmith, C. / Weigelt, J. / Edwards, A. / Bountra, C. / Oppermann, U.
CitationJournal: To be Published
Title: Crystal Structure of Human Zinc-Binding Alcohol Dehydrogenase 1
Authors: Shafqat, N. / Yue, W.W. / Niesen, F. / Oppermann, U.
History
DepositionJan 22, 2009Deposition site: PDBE / Processing site: PDBE
Revision 1.0Apr 7, 2009Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Advisory / Version format compliance
Revision 1.2Dec 4, 2013Group: Non-polymer description / Source and taxonomy
Revision 1.3Dec 13, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_conn / struct_ncs_dom_lim / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _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.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_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 / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Remark 700 SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN ... SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN THE SHEET RECORDS BELOW, TWO SHEETS ARE DEFINED.

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: PROSTAGLANDIN REDUCTASE 2
B: PROSTAGLANDIN REDUCTASE 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)82,97619
Polymers78,6632
Non-polymers4,31317
Water8,881493
1
A: PROSTAGLANDIN REDUCTASE 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,2858
Polymers39,3321
Non-polymers1,9537
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
2
B: PROSTAGLANDIN REDUCTASE 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,69111
Polymers39,3321
Non-polymers2,35910
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)141.014, 82.793, 69.097
Angle α, β, γ (deg.)90.00, 99.77, 90.00
Int Tables number5
Space group name H-MC121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B
12A
22B
13A
23B
14A
24B

NCS domain segments:

Component-ID: 1

Dom-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDRefine codeAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11METMETASPASP3AA1 - 592 - 60
21METMETASPASP3BB1 - 592 - 60
12THRTHRILEILE6AA60 - 6561 - 66
22THRTHRILEILE6BB60 - 6561 - 66
13THRTHRHISHIS3AA66 - 14967 - 150
23THRTHRHISHIS3BB66 - 14967 - 150
14ASNASNSERSER2AA155 - 346156 - 347
24ASNASNSERSER2BB155 - 346156 - 347

NCS ensembles :
ID
1
2
3
4

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Components

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Protein , 1 types, 2 molecules AB

#1: Protein PROSTAGLANDIN REDUCTASE 2 / PRG-2 / 15-OXOPROSTAGLANDIN 13-REDUCTASE / ZINC-BINDING ALCOHOL DEHYDROGENASE DOMAIN-CONTAINING ...PRG-2 / 15-OXOPROSTAGLANDIN 13-REDUCTASE / ZINC-BINDING ALCOHOL DEHYDROGENASE DOMAIN-CONTAINING PROTEIN 1 / ZINC-BINDING ALCOHOL DEHYDROGENASE 1


Mass: 39331.707 Da / Num. of mol.: 2 / Fragment: RESIDUES 1-349
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) HOMO SAPIENS (human) / Plasmid: PNIC-CTHF / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / Variant (production host): R3-PRARE2
References: UniProt: Q8N8N7, 13,14-dehydro-15-oxoprostaglandin 13-reductase

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Non-polymers , 7 types, 510 molecules

#2: Chemical ChemComp-NAP / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE


Mass: 743.405 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C21H28N7O17P3
#3: Chemical
ChemComp-P1Z / 4-BUTYL-1,2-DIPHENYL-PYRAZOLIDINE-3,5-DIONE


Mass: 308.374 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C19H20N2O2 / Comment: antiinflammatory*YM
#4: Chemical
ChemComp-PO4 / PHOSPHATE ION


Mass: 94.971 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: PO4
#5: Chemical ChemComp-LMR / (2S)-2-hydroxybutanedioic acid / L-Malate


Mass: 134.087 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C4H6O5
#6: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#7: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 493 / Source method: isolated from a natural source / Formula: H2O

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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: 2.58 Å3/Da / Density % sol: 52.43 % / Description: NONE
Crystal growDetails: 2.1M NA(MALATE)

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 0.9789
DetectorType: MARRESEARCH / Detector: CCD / Date: Aug 27, 2008
RadiationMonochromator: SI (111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9789 Å / Relative weight: 1
ReflectionResolution: 1.85→53.37 Å / Num. obs: 66348 / % possible obs: 99.2 % / Observed criterion σ(I): 2 / Redundancy: 2.9 % / Rmerge(I) obs: 0.05 / Net I/σ(I): 13.6
Reflection shellResolution: 1.85→1.95 Å / Redundancy: 2.3 % / Rmerge(I) obs: 0.16 / Mean I/σ(I) obs: 5.2 / % possible all: 95.5

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Processing

Software
NameVersionClassification
REFMAC5.5.0055refinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2VNA
Resolution: 1.85→53.4 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.967 / SU B: 4.598 / SU ML: 0.071 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.117 / ESU R Free: 0.109 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
RfactorNum. reflection% reflectionSelection details
Rfree0.188 1319 2 %RANDOM
Rwork0.158 ---
obs0.159 64962 99.2 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parametersBiso mean: 8.15 Å2
Baniso -1Baniso -2Baniso -3
1--0.53 Å20 Å21.14 Å2
2--0.11 Å20 Å2
3---0.82 Å2
Refinement stepCycle: LAST / Resolution: 1.85→53.4 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5382 0 293 493 6168
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0120.0225906
X-RAY DIFFRACTIONr_bond_other_d0.0020.023913
X-RAY DIFFRACTIONr_angle_refined_deg1.5912.0158045
X-RAY DIFFRACTIONr_angle_other_deg0.8953.0059415
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.5915736
X-RAY DIFFRACTIONr_dihedral_angle_2_deg40.42725.466247
X-RAY DIFFRACTIONr_dihedral_angle_3_deg11.22915986
X-RAY DIFFRACTIONr_dihedral_angle_4_deg15.2351523
X-RAY DIFFRACTIONr_chiral_restr0.1130.2884
X-RAY DIFFRACTIONr_gen_planes_refined0.0150.0216514
X-RAY DIFFRACTIONr_gen_planes_other0.0020.021050
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_it1.34933523
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it2.54155710
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it4.33582383
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it6.681112317
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

Ens-IDDom-IDAuth asym-IDNumberTypeRms dev position (Å)Weight position
11A345tight positional0.040.05
12B345tight positional0.040.05
31A482tight positional0.060.05
32B482tight positional0.060.05
41A1121tight positional0.040.05
42B1121tight positional0.040.05
41A1281medium positional0.040.5
42B1281medium positional0.040.5
11A450loose positional0.045
12B450loose positional0.045
21A72loose positional0.885
22B72loose positional0.885
31A568loose positional0.055
32B568loose positional0.055
11A345tight thermal0.120.5
12B345tight thermal0.120.5
31A482tight thermal0.150.5
32B482tight thermal0.150.5
41A1121tight thermal0.130.5
42B1121tight thermal0.130.5
41A1281medium thermal0.12
42B1281medium thermal0.12
11A450loose thermal0.1210
12B450loose thermal0.1210
21A72loose thermal2.6510
22B72loose thermal2.6510
31A568loose thermal0.1510
32B568loose thermal0.1510
LS refinement shellResolution: 1.85→1.9 Å / Total num. of bins used: 20 /
RfactorNum. reflection
Rfree0.256 91
Rwork0.205 4457
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)
12.4188-1.33352.08361.6632-1.18511.88950.114-0.0621-0.2472-0.03580.06870.12220.1619-0.048-0.18270.22980.0032-0.1390.07920.00040.157223.7-28.25831.982
20.9223-0.09570.63632.11970.19460.5152-0.00430.0453-0.042-0.05970.0373-0.2502-0.0230.0492-0.0330.1883-0.0058-0.10120.1086-0.01090.108830.607-14.69932.371
30.99970.0290.59370.75980.17850.9016-0.0922-0.10110.09940.027-0.00710.0675-0.157-0.13250.09930.19970.0304-0.1270.125-0.02330.10918.8460.43228.141
41.0027-0.29540.41140.8106-0.11620.838-0.00980.0063-0.0256-0.09010.00830.1192-0.029-0.08840.00160.19170.0062-0.13450.1161-0.01040.099210.245-5.40921.427
52.251.19682.14711.55820.92152.16810.05110.0922-0.1635-0.02220.0751-0.10150.13350.0736-0.12620.2319-0.0066-0.10860.0884-0.01460.144741.169-29.6831.635
60.82320.19840.41162.1386-0.09520.376-0.05540.04240-0.0420.05970.285-0.0205-0.0334-0.00430.1805-0.0025-0.11150.11440.00510.124334.092-16.1261.503
71.21130.00590.43080.7882-0.34880.9526-0.11040.07410.08330.03310.0054-0.1126-0.21260.10280.10510.2176-0.0248-0.13230.10890.01030.105955.693-0.296.336
80.97310.26120.23681.0671-0.06110.8572-0.0339-0.0234-0.05130.15680.0202-0.1471-0.07110.0940.01370.2128-0.0022-0.13720.11460.00510.095354.379-6.82312.614
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A0 - 31
2X-RAY DIFFRACTION2A32 - 121
3X-RAY DIFFRACTION3A122 - 207
4X-RAY DIFFRACTION4A208 - 346
5X-RAY DIFFRACTION5B0 - 31
6X-RAY DIFFRACTION6B32 - 121
7X-RAY DIFFRACTION7B122 - 207
8X-RAY DIFFRACTION8B208 - 346

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