Damborsky - Haloalkane Dehalogenases Substrates

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Experimental design for the substrates of haloalkanes dehalogenases
 
SOURCE: Damborsky J., Laboratory of Biomolecular Structure and Dynamics, Masaryk University, Kotlarska 2, 611 37 Brno, Czech Republic, jiri@chemi.muni.cz
ORIGINAL REFERENCE: Marvanova, S. et al. Biochemical characterization of broad-specificity enzymes using multivariate experimental design and a colorimetric microplate assay: Characterization of the haloalkane dehalogenase mutants, Journal of Microbiological Methods 44: 149-157, 2001
LIST OF DESCRIPTORS (DATA BELOW): 110 properties
Abbr Descriptor name Units Source
MW Molecular Weight - Handbook
bp Boiling Point oC Handbook
n Refractive Index - Handbook
D Density g.ml-1 Handbook
logP1 Octanol-Water Partition Coefficient - SAR 3.0
Sw1 Water Solubility mol.l-1 SAR 3.0
Sw2 Water Solubility mol.l-1 SAR 3.0
MM Molecular Mass g.mol-1 TSAR 3.1
MV Molecular Volume A3 TSAR 3.1
M1s Moment of Inertia 1 (size) 10-39 g.cm2 TSAR 3.1
M2s Moment of Inertia 2 (size) 10-39 g.cm2 TSAR 3.1
M3s Moment of Inertia 3 (size) 10-39 g.cm2 TSAR 3.1
M1l Principal Axis of Inertia 1 (length) A TSAR 3.1
M2l Principal Axis of Inertia 2 (length) A TSAR 3.1
M3l Principal Axis of Inertia 3 (length) A TSAR 3.1
EV Ellipsoidal Volume A3 TSAR 3.1
logP2 Octanol-Water Partition Coefficient - TSAR 3.1
LIP Total Lipole - TSAR 3.1
MR Molar Refractivity - TSAR 3.1
PHI Shape Flexibility index - TSAR 3.1
RAN Randic Topological index - TSAR 3.1
BAL Balaban Topological index - TSAR 3.1
WIE Wiener Topological index - TSAR 3.1
EST Sum of E-State Indices - TSAR 3.1
SA Surface Area A2 VAMP 6.0
POL1 Mean Polarizability A3 VAMP 6.0
TE Total Energy eV VAMP 6.0
HF Heat of Formation kcal.mol-1 VAMP 6.0
LUMO Energy of LUMO eV VAMP 6.0
HOMO Energy of HOMO eV VAMP 6.0
DIP Total Dipole Debye VAMP 6.0
V Molecular Volume A3 VOLSURF 2.0
S Molecular Surface A2 VOLSURF 2.0
R Ratio Volume/Surface A VOLSURF 2.0
G Molecular Globularity - VOLSURF 2.0
W1 Hydrophilic Regions Energy Level 1 A VOLSURF 2.0
W2 Hydrophilic Regions Energy Level 2 A VOLSURF 2.0
W3 Hydrophilic Regions Energy Level 3 A VOLSURF 2.0
W4 Hydrophilic Regions Energy Level 4 A VOLSURF 2.0
W5 Hydrophilic Regions Energy Level 5 A VOLSURF 2.0
W6 Hydrophilic Regions Energy Level 6 A VOLSURF 2.0
W7 Hydrophilic Regions Energy Level 7 A VOLSURF 2.0
W8 Hydrophilic Regions Energy Level 8 A VOLSURF 2.0
Iw1 Integy Moment 1 A VOLSURF 2.0
Iw2 Integy Moment 2 A VOLSURF 2.0
Iw3 Integy Moment 3 A VOLSURF 2.0
Iw4 Integy Moment 4 A VOLSURF 2.0
Iw5 Integy Moment 5 A VOLSURF 2.0
Iw6 Integy Moment 6 A VOLSURF 2.0
Iw7 Integy Moment 7 A VOLSURF 2.0
Iw8 Integy Moment 8 A VOLSURF 2.0
Cw1 Capacity Factor 1 A VOLSURF 2.0
Cw2 Capacity Factor 2 A VOLSURF 2.0
Cw3 Capacity Factor 3 A VOLSURF 2.0
Cw4 Capacity Factor 4 A VOLSURF 2.0
Cw5 Capacity Factor 5 A VOLSURF 2.0
Cw6 Capacity Factor 6 A VOLSURF 2.0
Cw7 Capacity Factor 7 A VOLSURF 2.0
Cw8 Capacity Factor 8 A VOLSURF 2.0
Emin1 Local Interaction Energy Minimum 1 kcal.mol-1 VOLSURF 2.0
Emin2 Local Interaction Energy Minimum 2 kcal.mol-1 VOLSURF 2.0
Emin3 Local Interaction Energy Minimum 3 kcal.mol-1 VOLSURF 2.0
D12 Local Interaction Energy Minimum Distance 12 A VOLSURF 2.0
D13 Local Interaction Energy Minimum Distance 13 A VOLSURF 2.0
D23 Local Interaction Energy Minimum Distance 23 A VOLSURF 2.0
D1 Hydrophobic Regions at Energy Level 1 A3 VOLSURF 2.0
D2 Hydrophobic Regions at Energy Level 2 A3 VOLSURF 2.0
D3 Hydrophobic Regions at Energy Level 3 A3 VOLSURF 2.0
D4 Hydrophobic Regions at Energy Level 4 A3 VOLSURF 2.0
D5 Hydrophobic Regions at Energy Level 5 A3 VOLSURF 2.0
D6 Hydrophobic Regions at Energy Level 6 A3 VOLSURF 2.0
D7 Hydrophobic Regions at Energy Level 7 A3 VOLSURF 2.0
D8 Hydrophobic Regions at Energy Level 8 A3 VOLSURF 2.0
ID1 Hydrophobic Integy Moment 1 A VOLSURF 2.0
ID2 Hydrophobic Integy Moment 2 A VOLSURF 2.0
ID3 Hydrophobic Integy Moment 3 A VOLSURF 2.0
ID4 Hydrophobic Integy Moment 4 A VOLSURF 2.0
ID5 Hydrophobic Integy Moment 5 A VOLSURF 2.0
ID6 Hydrophobic Integy Moment 6 A VOLSURF 2.0
ID7 Hydrophobic Integy Moment 7 A VOLSURF 2.0
ID8 Hydrophobic Integy Moment 8 A VOLSURF 2.0
HL1 Hydrophilic-Lipophilic Balance 1 - VOLSURF 2.0
HL2 Hydrophilic-Lipophilic Balance 2 - VOLSURF 2.0
A Amphiphilic Moment A VOLSURF 2.0
CP Critical Packing Parameter - VOLSURF 2.0
POL2 Polarizability A3 VOLSURF 2.0
CME Conformation Minimum Energy kcal.mol-1 MOPAC 6.0
EA Electron Affinity eV MOPAC 6.0
SE Steric Energy kcal.mol-1 MOPAC 6.0
BL Bond Length of CX bond A MOPAC 6.0
BO Bond Order of CX bond - MOPAC 6.0
BS Bond Strain of CX bond kcal.mol-1 MOPAC 6.0
Qx Partial Charge on atom X a.u. MOPAC 6.0
HOMOx HOMO density on atom X - MOPAC 6.0
LUMOx LUMO density on atom X - MOPAC 6.0
EFDx Electrophilic Frontier Density on atom X - MOPAC 6.0
NFDx Nucleophilic Frontier Density on atom X - MOPAC 6.0
RFDx Radical Frontier Density on atom X - MOPAC 6.0
ESDx Electrophilic Superdelocalizability on atom X eV-1 MOPAC 6.0
NSDx Nucleophilic Superdelocalizability on atom X eV-1 MOPAC 6.0
RSDx Radical Superdelocalizability on atom X eV-1 MOPAC 6.0
Qc Partial Charge on atom C a.u. MOPAC 6.0
HOMOc HOMO density on atom C - MOPAC 6.0
LUMOc LUMO density on atom C - MOPAC 6.0
EFDc Electrophilic Frontier Density on atom C - MOPAC 6.0
NFDc Nucleophilic Frontier Density on atom C - MOPAC 6.0
RFDc Radical Frontier Density on atom C - MOPAC 6.0
ESDc Electrophilic Superdelocalizability on atom C eV-1 MOPAC 6.0
NSDc Nucleophilic Superdelocalizability on atom C eV-1 MOPAC 6.0
RSDc Radical Superdelocalizability on atom C eV-1 MOPAC 6.0

This data file in DIF format (ligbog.dif) and in MS-Excel format (ligbog.xls).

Last updated: March 15, 2001

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