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- PDB-8rar: Crystal structure of chimeric human carbonic anhydrase IX with N-... -

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Basic information

Entry
Database: PDB / ID: 8rar
TitleCrystal structure of chimeric human carbonic anhydrase IX with N-butyl-4-chloro-2-(cyclohexylsulfanyl)-5-sulfamoylbenzamide
ComponentsCarbonic anhydrase 2
KeywordsLYASE / DRUG DESIGN / CARBONIC ANHYDRASE / BENZENESULFONAMIDE / LYASE-LYASE INHIBITOR COMPLEX
Function / homology
Function and homology information


positive regulation of cellular pH reduction / positive regulation of dipeptide transmembrane transport / regulation of monoatomic anion transport / secretion / cyanamide hydratase activity / cyanamide hydratase / arylesterase activity / regulation of chloride transport / Reversible hydration of carbon dioxide / morphogenesis of an epithelium ...positive regulation of cellular pH reduction / positive regulation of dipeptide transmembrane transport / regulation of monoatomic anion transport / secretion / cyanamide hydratase activity / cyanamide hydratase / arylesterase activity / regulation of chloride transport / Reversible hydration of carbon dioxide / morphogenesis of an epithelium / angiotensin-activated signaling pathway / regulation of intracellular pH / positive regulation of synaptic transmission, GABAergic / carbonic anhydrase / carbonate dehydratase activity / carbon dioxide transport / Erythrocytes take up oxygen and release carbon dioxide / Erythrocytes take up carbon dioxide and release oxygen / neuron cellular homeostasis / apical part of cell / myelin sheath / extracellular exosome / zinc ion binding / plasma membrane / cytosol / cytoplasm
Similarity search - Function
Carbonic anhydrase, alpha-class, conserved site / Alpha-carbonic anhydrases signature. / Carbonic anhydrase, alpha-class / Alpha carbonic anhydrase domain / Alpha carbonic anhydrase domain superfamily / Eukaryotic-type carbonic anhydrase / Alpha-carbonic anhydrases profile. / Eukaryotic-type carbonic anhydrase
Similarity search - Domain/homology
: / Carbonic anhydrase 2
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.15 Å
AuthorsManakova, E.N. / Smirnov, A. / Paketuryte, V. / Grazulis, S.
Funding support1items
OrganizationGrant numberCountry
Not funded
CitationJournal: Iucrj / Year: 2024
Title: From X-ray crystallographic structure to intrinsic thermodynamics of protein-ligand binding using carbonic anhydrase isozymes as a model system.
Authors: Paketuryte-Latve, V. / Smirnov, A. / Manakova, E. / Baranauskiene, L. / Petrauskas, V. / Zubriene, A. / Matuliene, J. / Dudutiene, V. / Capkauskaite, E. / Zaksauskas, A. / Leitans, J. / ...Authors: Paketuryte-Latve, V. / Smirnov, A. / Manakova, E. / Baranauskiene, L. / Petrauskas, V. / Zubriene, A. / Matuliene, J. / Dudutiene, V. / Capkauskaite, E. / Zaksauskas, A. / Leitans, J. / Grazulis, S. / Tars, K. / Matulis, D.
History
DepositionDec 1, 2023Deposition site: PDBE / Processing site: PDBE
Revision 1.0Oct 16, 2024Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Carbonic anhydrase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)29,7924
Polymers29,2431
Non-polymers5493
Water4,197233
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area220 Å2
ΔGint1 kcal/mol
Surface area11590 Å2
MethodPISA
Unit cell
Length a, b, c (Å)42.132, 41.269, 72.402
Angle α, β, γ (deg.)90.00, 104.34, 90.00
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein Carbonic anhydrase 2 / Carbonate dehydratase II / Carbonic anhydrase C / CAC / Carbonic anhydrase II / CA-II


Mass: 29242.992 Da / Num. of mol.: 1 / Mutation: S65A,Q67N,L91I,V130F,L134V,A203L
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: CA2 / Plasmid: PET15B / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: P00918, carbonic anhydrase
#2: Chemical ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Zn
#3: Chemical ChemComp-YNF / ~{N}-butyl-4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-benzamide


Mass: 404.975 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C17H25ClN2O3S2 / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical ChemComp-DMS / DIMETHYL SULFOXIDE


Mass: 78.133 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C2H6OS / Comment: DMSO, precipitant*YM
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 233 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY
Has protein modificationN

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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: 2.07 Å3/Da / Density % sol: 40.49 %
Crystal growTemperature: 291 K / Method: vapor diffusion, sitting drop / pH: 9
Details: 0.1M Na-Bicine pH9, 2M Na-Malonate pH7, 0.2M Ammonium Sulfate

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: PETRA III, EMBL c/o DESY / Beamline: P14 (MX2) / Wavelength: 0.97552 Å
DetectorType: PSI PILATUS 6M / Detector: PIXEL / Date: Jan 7, 2014
RadiationMonochromator: MONOCHROMATOR: SI 111; LARGE OFFSET MONOCHROMATOR (LOM) : SI 311, SI 511
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97552 Å / Relative weight: 1
ReflectionResolution: 1.15→70.15 Å / Num. obs: 81933 / % possible obs: 94.7 % / Redundancy: 6.5 % / Biso Wilson estimate: 10.7 Å2 / CC1/2: 0.997 / Rmerge(I) obs: 0.118 / Rpim(I) all: 0.074 / Rrim(I) all: 0.14 / Rsym value: 0.118 / Net I/av σ(I): 3.3 / Net I/σ(I): 5.8
Reflection shellResolution: 1.15→1.21 Å / Redundancy: 4.8 % / Rmerge(I) obs: 1.335 / Mean I/σ(I) obs: 1.1 / Num. unique obs: 9111 / CC1/2: 0.271 / Rpim(I) all: 0.719 / % possible all: 72.7

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Processing

Software
NameVersionClassification
REFMAC5.8.0258refinement
XDSdata reduction
SCALA3.3.22 : 21/07/13data scaling
MOLREPVers 11.7.02; 29.05.2019phasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.15→40.82 Å / Cor.coef. Fo:Fc: 0.984 / Cor.coef. Fo:Fc free: 0.971 / SU B: 2.21 / SU ML: 0.041 / Cross valid method: THROUGHOUT / ESU R: 0.037 / ESU R Free: 0.04 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
RfactorNum. reflection% reflectionSelection details
Rfree0.18011 7447 9.1 %RANDOM
Rwork0.14114 ---
obs0.14477 73989 94.34 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parametersBiso mean: 22.007 Å2
Baniso -1Baniso -2Baniso -3
1--1.2 Å20 Å20.95 Å2
2---0.9 Å2-0 Å2
3---1.43 Å2
Refinement stepCycle: 1 / Resolution: 1.15→40.82 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms2055 0 30 236 2321
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0130.0122311
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg1.8551.6493168
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.7395301
X-RAY DIFFRACTIONr_dihedral_angle_2_deg36.06823.945109
X-RAY DIFFRACTIONr_dihedral_angle_3_deg14.26115393
X-RAY DIFFRACTIONr_dihedral_angle_4_deg24.365157
X-RAY DIFFRACTIONr_chiral_restr0.1190.2281
X-RAY DIFFRACTIONr_gen_planes_refined0.0130.021820
X-RAY DIFFRACTIONr_gen_planes_other
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_it2.5211.7261117
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it2.9012.6041420
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it4.3512.1651194
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other
X-RAY DIFFRACTIONr_long_range_B_refined4.61225.5483561
X-RAY DIFFRACTIONr_long_range_B_other
X-RAY DIFFRACTIONr_rigid_bond_restr5.21332311
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 1.15→1.177 Å
RfactorNum. reflection% reflection
Rfree0 0 -
Rwork0.346 3707 -
obs--58.24 %

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