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Fluorine in PDB 4g1w: Crystal Structure of JNK1 in Complex with JIP1 Peptide and 7-Fluoro-3- [4-(2-Hydroxy-Ethanesulfonyl)-Benzyl]-4-Oxo-1-Phenyl-1,4-Dihydro- Quinoline-2-Carboxylic Acid Methyl Ester

Enzymatic activity of Crystal Structure of JNK1 in Complex with JIP1 Peptide and 7-Fluoro-3- [4-(2-Hydroxy-Ethanesulfonyl)-Benzyl]-4-Oxo-1-Phenyl-1,4-Dihydro- Quinoline-2-Carboxylic Acid Methyl Ester

All present enzymatic activity of Crystal Structure of JNK1 in Complex with JIP1 Peptide and 7-Fluoro-3- [4-(2-Hydroxy-Ethanesulfonyl)-Benzyl]-4-Oxo-1-Phenyl-1,4-Dihydro- Quinoline-2-Carboxylic Acid Methyl Ester:
2.7.1.37;

Protein crystallography data

The structure of Crystal Structure of JNK1 in Complex with JIP1 Peptide and 7-Fluoro-3- [4-(2-Hydroxy-Ethanesulfonyl)-Benzyl]-4-Oxo-1-Phenyl-1,4-Dihydro- Quinoline-2-Carboxylic Acid Methyl Ester, PDB code: 4g1w was solved by A.Kuglstatter, A.Shao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.60 / 2.45
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.008, 80.308, 85.102, 90.00, 90.00, 90.00
R / Rfree (%) 23 / 29.7

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of JNK1 in Complex with JIP1 Peptide and 7-Fluoro-3- [4-(2-Hydroxy-Ethanesulfonyl)-Benzyl]-4-Oxo-1-Phenyl-1,4-Dihydro- Quinoline-2-Carboxylic Acid Methyl Ester (pdb code 4g1w). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of JNK1 in Complex with JIP1 Peptide and 7-Fluoro-3- [4-(2-Hydroxy-Ethanesulfonyl)-Benzyl]-4-Oxo-1-Phenyl-1,4-Dihydro- Quinoline-2-Carboxylic Acid Methyl Ester, PDB code: 4g1w:

Fluorine binding site 1 out of 1 in 4g1w

Go back to Fluorine Binding Sites List in 4g1w
Fluorine binding site 1 out of 1 in the Crystal Structure of JNK1 in Complex with JIP1 Peptide and 7-Fluoro-3- [4-(2-Hydroxy-Ethanesulfonyl)-Benzyl]-4-Oxo-1-Phenyl-1,4-Dihydro- Quinoline-2-Carboxylic Acid Methyl Ester


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of JNK1 in Complex with JIP1 Peptide and 7-Fluoro-3- [4-(2-Hydroxy-Ethanesulfonyl)-Benzyl]-4-Oxo-1-Phenyl-1,4-Dihydro- Quinoline-2-Carboxylic Acid Methyl Ester within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:50.9
occ:1.00
 F25 A:G1W401 0.0 50.9 1.0
C2 A:G1W401 1.3 50.8 1.0
C1 A:G1W401 2.3 50.5 1.0
C3 A:G1W401 2.4 50.5 1.0
CE A:MET108 3.2 58.3 1.0
C6 A:G1W401 3.6 49.2 1.0
C4 A:G1W401 3.6 50.9 1.0
SD A:MET108 3.8 60.7 1.0
CB A:ALA53 3.8 49.6 1.0
O A:HOH507 4.0 61.9 1.0
O A:HOH512 4.1 57.2 1.0
C5 A:G1W401 4.1 51.6 1.0
CD2 A:LEU168 4.2 61.5 1.0
CG1 A:VAL40 4.3 55.6 1.0
CB A:MET108 4.4 53.5 1.0
CG A:MET108 4.8 56.2 1.0
N9 A:G1W401 4.8 53.3 1.0
CG2 A:VAL40 4.8 55.7 1.0

Reference:

L.Gong, Y.-C.Tan, G.Boice, S.Abbot. Crystal Structure of JNK1 in Complex with JIP1 Peptide and Inhibitor To Be Published.
Page generated: Thu Aug 1 01:44:39 2024

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