- PDB-4by0: Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibit... -
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Open data
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Basic information
Entry
Database: PDB / ID: 4by0
Title
Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-3,3'- difluoro-(1,1'-biphenyl)-4-carboxamide
Mass: 18.015 Da / Num. of mol.: 13 / Source method: isolated from a natural source / Formula: H2O
Nonpolymer details
PROTOPORPHYRIN IX CONTAINING FE (HEM): THIOLATE BOND TO CYS 422
Sequence details
FIRST 32 RESIDUES AT THE N-TERMINUS ARE REPLACED WITH THE MAKKTSSKGKL SEQUENCE, 6XHIS TAG ...FIRST 32 RESIDUES AT THE N-TERMINUS ARE REPLACED WITH THE MAKKTSSKGKL SEQUENCE, 6XHIS TAG ENGINEERED AT THE C- TERMINUS
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.47 Å3/Da / Density % sol: 50.3 % / Description: NONE
Crystal grow
pH: 6.5 Details: 0.2 M AMMONIUM SULFATE; 0.1 M BIS-TRIS, PH 6.5; 25% PEG 3550
Resolution: 3.1→80.16 Å / Cor.coef. Fo:Fc: 0.927 / Cor.coef. Fo:Fc free: 0.879 / SU B: 29.614 / SU ML: 0.528 / Cross valid method: THROUGHOUT / ESU R Free: 0.567 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.29748
1013
5.1 %
RANDOM
Rwork
0.23195
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obs
0.23545
18756
99.9 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK