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- PDB-3v94: TcrPDEC1 catalytic domain in complex with inhibitor wyq16 -

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Basic information

Entry
Database: PDB / ID: 3v94
TitleTcrPDEC1 catalytic domain in complex with inhibitor wyq16
ComponentsCyclic nucleotide specific phosphodiesterase
Keywordshydrolase/hydrolase inhibitor / trypanosoma PDE parasite / hydrolase-hydrolase inhibitor complex
Function / homology
Function and homology information


Hydrolases; Acting on ester bonds; Phosphoric-diester hydrolases / 3',5'-cyclic-nucleotide phosphodiesterase activity / signal transduction / membrane / metal ion binding
Similarity search - Function
FYVE zinc finger / FYVE zinc finger / Protein present in Fab1, YOTB, Vac1, and EEA1 / Zinc finger, FYVE-related / Zinc finger FYVE/FYVE-related type profile. / Catalytic domain of cyclic nucleotide phosphodiesterase 4b2b / 3'5'-cyclic nucleotide phosphodiesterase, catalytic domain / 3'5'-cyclic nucleotide phosphodiesterase / 3'5'-cyclic nucleotide phosphodiesterase, catalytic domain / 3'5'-cyclic nucleotide phosphodiesterase, conserved site ...FYVE zinc finger / FYVE zinc finger / Protein present in Fab1, YOTB, Vac1, and EEA1 / Zinc finger, FYVE-related / Zinc finger FYVE/FYVE-related type profile. / Catalytic domain of cyclic nucleotide phosphodiesterase 4b2b / 3'5'-cyclic nucleotide phosphodiesterase, catalytic domain / 3'5'-cyclic nucleotide phosphodiesterase / 3'5'-cyclic nucleotide phosphodiesterase, catalytic domain / 3'5'-cyclic nucleotide phosphodiesterase, conserved site / 3'5'-cyclic nucleotide phosphodiesterase, catalytic domain superfamily / 3'5'-cyclic nucleotide phosphodiesterase / 3'5'-cyclic nucleotide phosphodiesterase domain signature. / 3'5'-cyclic nucleotide phosphodiesterase domain profile. / Metal dependent phosphohydrolases with conserved 'HD' motif. / HD/PDEase domain / Zinc finger, FYVE/PHD-type / Zinc finger, RING/FYVE/PHD-type / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
Chem-WYQ / Phosphodiesterase
Similarity search - Component
Biological speciesTrypanosoma cruzi (eukaryote)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.33 Å
AuthorsWang, H. / Kunz, S. / Chen, G. / Seebeck, T. / Wan, Y. / Robinson, H. / Martinelli, S. / Ke, H.
CitationJournal: To be Published
Title: TcrPDEC1 catalytic domain in complex with inhibitor wyq16
Authors: Wang, H. / Kunz, S. / Chen, G. / Seebeck, T. / Wan, Y. / Robinson, H. / Martinelli, S. / Ke, H.
History
DepositionDec 23, 2011Deposition site: RCSB / Processing site: RCSB
Revision 1.0Feb 22, 2012Provider: repository / Type: Initial release
Revision 1.1Feb 28, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn / 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_asym_id / _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_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_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_atom_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.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_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

Downloads & links

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Assembly

Deposited unit
A: Cyclic nucleotide specific phosphodiesterase
B: Cyclic nucleotide specific phosphodiesterase
C: Cyclic nucleotide specific phosphodiesterase
D: Cyclic nucleotide specific phosphodiesterase
E: Cyclic nucleotide specific phosphodiesterase
F: Cyclic nucleotide specific phosphodiesterase
G: Cyclic nucleotide specific phosphodiesterase
H: Cyclic nucleotide specific phosphodiesterase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)307,12132
Polymers302,5838
Non-polymers4,53824
Water15,439857
1
A: Cyclic nucleotide specific phosphodiesterase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)38,3904
Polymers37,8231
Non-polymers5673
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
2
B: Cyclic nucleotide specific phosphodiesterase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)38,3904
Polymers37,8231
Non-polymers5673
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
3
C: Cyclic nucleotide specific phosphodiesterase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)38,3904
Polymers37,8231
Non-polymers5673
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
4
D: Cyclic nucleotide specific phosphodiesterase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)38,3904
Polymers37,8231
Non-polymers5673
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
5
E: Cyclic nucleotide specific phosphodiesterase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)38,3904
Polymers37,8231
Non-polymers5673
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
6
F: Cyclic nucleotide specific phosphodiesterase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)38,3904
Polymers37,8231
Non-polymers5673
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
7
G: Cyclic nucleotide specific phosphodiesterase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)38,3904
Polymers37,8231
Non-polymers5673
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
8
H: Cyclic nucleotide specific phosphodiesterase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)38,3904
Polymers37,8231
Non-polymers5673
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)131.147, 131.147, 394.861
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number92
Space group name H-MP41212
Detailsunknown

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Components

#1: Protein
Cyclic nucleotide specific phosphodiesterase


Mass: 37822.891 Da / Num. of mol.: 8 / Fragment: caatalytic domain
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Trypanosoma cruzi (eukaryote) / Strain: trypanosoma cruzi / Gene: PDEC, TcrPDEC1 / Plasmid: pET15b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21
References: UniProt: Q53I60, 3',5'-cyclic-nucleotide phosphodiesterase
#2: Chemical
ChemComp-WYQ / propan-2-yl {[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonyl}carbamate


Mass: 477.534 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C21H27N5O6S
#3: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Zn
#4: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Mg
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 857 / 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: 2.81 Å3/Da / Density % sol: 56.16 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 6.5
Details: The catalytic domain of the unliganded TcrPDEC1 (270-614) complex with wyq16 were crystallized by vapor diffusion against a well buffer of 20% PEG3350, 0.4 M Na formate, 0.2 M guanidine, 0.1 ...Details: The catalytic domain of the unliganded TcrPDEC1 (270-614) complex with wyq16 were crystallized by vapor diffusion against a well buffer of 20% PEG3350, 0.4 M Na formate, 0.2 M guanidine, 0.1 M MES pH 6.5 at 4oC., VAPOR DIFFUSION, HANGING DROP, temperature 277K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: NSLS / Beamline: X29A / Wavelength: 1 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Feb 23, 2010
RadiationMonochromator: mirror / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.33→30 Å / Num. obs: 146141 / % possible obs: 98.7 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Rmerge(I) obs: 0.125 / Net I/σ(I): 8.3

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Processing

Software
NameVersionClassification
ADSCQuantumdata collection
AMoREphasing
CNSrefinement
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.33→30 Å / Isotropic thermal model: isotropic / σ(F): 0 / σ(I): 0
RfactorNum. reflectionSelection details
Rfree0.268 14030 random
Rwork0.224 --
obs0.224 140293 -
Refinement stepCycle: LAST / Resolution: 2.33→30 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms20625 0 280 857 21762
Refine LS restraints
Refine-IDTypeDev ideal
X-RAY DIFFRACTIONc_bond_d0.006
X-RAY DIFFRACTIONc_bond_d_na
X-RAY DIFFRACTIONc_bond_d_prot
X-RAY DIFFRACTIONc_angle_d
X-RAY DIFFRACTIONc_angle_d_na
X-RAY DIFFRACTIONc_angle_d_prot
X-RAY DIFFRACTIONc_angle_deg1.21
X-RAY DIFFRACTIONc_angle_deg_na
X-RAY DIFFRACTIONc_angle_deg_prot
X-RAY DIFFRACTIONc_dihedral_angle_d
X-RAY DIFFRACTIONc_dihedral_angle_d_na
X-RAY DIFFRACTIONc_dihedral_angle_d_prot
X-RAY DIFFRACTIONc_improper_angle_d
X-RAY DIFFRACTIONc_improper_angle_d_na
X-RAY DIFFRACTIONc_improper_angle_d_prot
X-RAY DIFFRACTIONc_mcbond_it
X-RAY DIFFRACTIONc_mcangle_it
X-RAY DIFFRACTIONc_scbond_it
X-RAY DIFFRACTIONc_scangle_it

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