Fluorine in PDB 6lke: In Meso Full-Length Rat Kmo in Complex with An Inhibitor Identified Via Dna-Encoded Chemical Library Screening

Enzymatic activity of In Meso Full-Length Rat Kmo in Complex with An Inhibitor Identified Via Dna-Encoded Chemical Library Screening

All present enzymatic activity of In Meso Full-Length Rat Kmo in Complex with An Inhibitor Identified Via Dna-Encoded Chemical Library Screening:
1.14.13.9;

Protein crystallography data

The structure of In Meso Full-Length Rat Kmo in Complex with An Inhibitor Identified Via Dna-Encoded Chemical Library Screening, PDB code: 6lke was solved by S.Mimasu, H.Yamagishi, M.Kiyohara, D.C.Hupp, J.Liu, K.Kakefuda, T.Okuda, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 140.07 / 3.00
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 161.510, 63.420, 152.660, 90.00, 113.43, 90.00
R / Rfree (%) 21.8 / 27

Other elements in 6lke:

The structure of In Meso Full-Length Rat Kmo in Complex with An Inhibitor Identified Via Dna-Encoded Chemical Library Screening also contains other interesting chemical elements:

Chlorine (Cl) 6 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the In Meso Full-Length Rat Kmo in Complex with An Inhibitor Identified Via Dna-Encoded Chemical Library Screening (pdb code 6lke). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the In Meso Full-Length Rat Kmo in Complex with An Inhibitor Identified Via Dna-Encoded Chemical Library Screening, PDB code: 6lke:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6lke

Go back to Fluorine Binding Sites List in 6lke
Fluorine binding site 1 out of 2 in the In Meso Full-Length Rat Kmo in Complex with An Inhibitor Identified Via Dna-Encoded Chemical Library Screening


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of In Meso Full-Length Rat Kmo in Complex with An Inhibitor Identified Via Dna-Encoded Chemical Library Screening within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1004

b:59.1
occ:1.00
 F5 A:EGU1004 0.0 59.1 1.0
C11 A:EGU1004 1.3 55.1 1.0
C12 A:EGU1004 2.3 56.0 1.0
C10 A:EGU1004 2.4 53.1 1.0
CL4 A:EGU1004 2.9 61.6 1.0
CG2 A:ILE224 3.3 76.7 1.0
CE A:MET222 3.5 84.5 1.0
C13 A:EGU1004 3.6 56.1 1.0
C9 A:EGU1004 3.6 57.4 1.0
CG2 A:ILE215 3.7 65.2 1.0
CD1 A:ILE215 3.8 84.2 1.0
CG1 A:ILE215 3.9 77.5 1.0
C14 A:EGU1004 4.1 58.1 1.0
SD A:MET222 4.1 88.2 1.0
CB A:ILE215 4.4 69.7 1.0
CB A:ILE224 4.6 79.9 1.0
CE2 A:PHE376 4.7 0.4 1.0
CD2 A:LEU213 4.7 59.5 1.0
C26 A:EGU1004 4.7 47.0 1.0
CZ A:PHE376 4.8 0.2 1.0
C8 A:EGU1004 4.8 64.4 1.0
O7 A:EGU1004 5.0 68.9 1.0

Fluorine binding site 2 out of 2 in 6lke

Go back to Fluorine Binding Sites List in 6lke
Fluorine binding site 2 out of 2 in the In Meso Full-Length Rat Kmo in Complex with An Inhibitor Identified Via Dna-Encoded Chemical Library Screening


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of In Meso Full-Length Rat Kmo in Complex with An Inhibitor Identified Via Dna-Encoded Chemical Library Screening within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1004

b:62.3
occ:1.00
 F5 B:EGU1004 0.0 62.3 1.0
C11 B:EGU1004 1.3 63.7 1.0
C10 B:EGU1004 2.3 60.9 1.0
C12 B:EGU1004 2.4 63.3 1.0
CL4 B:EGU1004 2.9 69.2 1.0
CE B:MET222 3.0 91.8 1.0
CD1 B:ILE215 3.3 63.7 1.0
CG2 B:ILE224 3.5 53.1 1.0
C9 B:EGU1004 3.6 60.9 1.0
C13 B:EGU1004 3.6 58.3 1.0
CG1 B:ILE215 3.9 57.7 1.0
CG2 B:ILE215 3.9 52.9 1.0
C14 B:EGU1004 4.1 58.0 1.0
SD B:MET222 4.5 88.5 1.0
CB B:ILE215 4.6 52.3 1.0
CE2 B:PHE376 4.6 1.0 1.0
C8 B:EGU1004 4.7 66.8 1.0
C26 B:EGU1004 4.8 48.9 1.0
CZ B:PHE376 4.8 0.3 1.0
CD2 B:LEU213 4.8 49.6 1.0
CB B:ILE224 4.9 53.6 1.0
O7 B:EGU1004 5.0 60.7 1.0

Reference:

S.Mimasu, S.Mimasu, H.Yamagishi, M.Kiyohara, D.C.Hupp, J.Liu, K.Kakefuda, T.Okuda. N/A N/A.
Page generated: Sun Jan 24 15:48:12 2021

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