Chlorine 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:

Fluorine (F) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 6 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 6lke

Go back to Chlorine Binding Sites List in 6lke
Chlorine binding site 1 out of 6 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 Chlorine with other atoms in the Cl 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:Cl1003

b:64.7
occ:1.00
 N A:GLY316 3.1 43.8 1.0
N10 A:FAD1001 3.2 37.3 1.0
C10 A:FAD1001 3.2 36.1 1.0
C1' A:FAD1001 3.5 38.5 1.0
CA A:GLY316 3.5 43.3 1.0
N1 A:FAD1001 3.6 36.9 1.0
C9A A:FAD1001 3.6 38.9 1.0
CA A:PRO311 3.7 40.7 1.0
C4X A:FAD1001 3.7 38.2 1.0
CB A:PRO311 3.9 41.6 1.0
N A:GLN315 3.9 48.4 1.0
C5X A:FAD1001 4.1 38.5 1.0
N5 A:FAD1001 4.1 39.8 1.0
C A:GLN315 4.3 47.6 1.0
CG1 A:ILE309 4.3 42.8 1.0
C9 A:FAD1001 4.3 38.9 1.0
C2 A:FAD1001 4.3 39.7 1.0
CD1 A:ILE309 4.5 46.7 1.0
C4 A:FAD1001 4.5 39.6 1.0
N A:GLY314 4.5 51.4 1.0
N A:PRO311 4.5 38.8 1.0
C A:GLY314 4.6 48.3 1.0
O A:VAL310 4.6 40.3 1.0
CA A:GLY314 4.6 49.1 1.0
C A:PRO311 4.6 43.0 1.0
CA A:GLN315 4.7 47.8 1.0
O A:ILE309 4.7 36.7 1.0
N3 A:FAD1001 4.8 41.5 1.0
C A:GLY316 4.8 42.2 1.0
C A:VAL310 4.8 40.1 1.0
N A:MET317 4.9 40.9 1.0
N A:PHE312 5.0 44.9 1.0

Chlorine binding site 2 out of 6 in 6lke

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Chlorine binding site 2 out of 6 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 Chlorine with other atoms in the Cl 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
A:Cl1004

b:61.6
occ:1.00
 CL4 A:EGU1004 0.0 61.6 1.0
C12 A:EGU1004 1.7 56.0 1.0
C13 A:EGU1004 2.6 56.1 1.0
C11 A:EGU1004 2.7 55.1 1.0
F5 A:EGU1004 2.9 59.1 1.0
CE A:MET222 3.5 84.5 1.0
SD A:MET222 3.7 88.2 1.0
C14 A:EGU1004 3.9 58.1 1.0
CD1 A:PHE312 3.9 43.3 1.0
C10 A:EGU1004 4.0 53.1 1.0
C26 A:EGU1004 4.1 47.0 1.0
O A:PHE312 4.1 48.3 1.0
CA A:PHE312 4.2 42.9 1.0
C A:PHE312 4.4 45.5 1.0
CB A:PHE312 4.4 40.7 1.0
C9 A:EGU1004 4.4 57.4 1.0
CG A:PHE312 4.6 41.0 1.0
ND2 A:ASN363 4.7 52.8 1.0
CE1 A:PHE312 4.8 45.4 1.0
N22 A:EGU1004 4.8 47.3 1.0
CG2 A:ILE224 4.9 76.7 1.0
C28 A:EGU1004 4.9 48.2 1.0
N15 A:EGU1004 5.0 61.8 1.0

Chlorine binding site 3 out of 6 in 6lke

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Chlorine binding site 3 out of 6 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 Chlorine with other atoms in the Cl binding site number 3 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:Cl1004

b:76.2
occ:1.00
 CL2 A:EGU1004 0.0 76.2 1.0
C20 A:EGU1004 1.7 56.3 1.0
C21 A:EGU1004 2.7 53.1 1.0
O16 A:EGU1004 2.8 47.2 1.0
S19 A:EGU1004 3.1 43.7 1.0
C17 A:EGU1004 3.1 55.4 1.0
N22 A:EGU1004 3.9 47.3 1.0
CB A:ALA402 4.0 46.9 1.0
CE1 A:TYR99 4.1 52.4 1.0
C23 A:EGU1004 4.1 46.6 1.0
O A:PHE313 4.2 47.5 1.0
CG2 A:ILE106 4.4 47.1 1.0
O6 A:EGU1004 4.4 63.1 1.0
N15 A:EGU1004 4.4 61.8 1.0
C8 A:EGU1004 4.5 64.4 1.0
O7 A:EGU1004 4.5 68.9 1.0
CD1 A:TYR99 4.6 53.2 1.0
CD1 A:ILE106 4.9 51.2 1.0
NH2 A:ARG85 4.9 71.1 1.0
O A:TYR398 4.9 77.0 1.0
CZ A:TYR99 4.9 51.0 1.0
CB A:TYR398 5.0 78.7 1.0

Chlorine binding site 4 out of 6 in 6lke

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Chlorine binding site 4 out of 6 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 Chlorine with other atoms in the Cl binding site number 4 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:Cl1003

b:49.2
occ:1.00
 N B:GLY316 3.2 44.7 1.0
C10 B:FAD1001 3.2 35.0 1.0
N10 B:FAD1001 3.2 34.1 1.0
N1 B:FAD1001 3.6 35.3 1.0
CA B:GLY316 3.6 44.1 1.0
C1' B:FAD1001 3.6 34.4 1.0
CA B:PRO311 3.6 45.8 1.0
C9A B:FAD1001 3.6 33.5 1.0
C4X B:FAD1001 3.7 35.5 1.0
N B:GLN315 3.8 47.6 1.0
CB B:PRO311 4.0 45.8 1.0
C5X B:FAD1001 4.0 33.2 1.0
N5 B:FAD1001 4.1 33.0 1.0
C B:GLN315 4.3 47.6 1.0
CG1 B:ILE309 4.3 34.7 1.0
C2 B:FAD1001 4.3 37.3 1.0
CD1 B:ILE309 4.4 36.4 1.0
C9 B:FAD1001 4.4 36.5 1.0
C4 B:FAD1001 4.4 37.3 1.0
C B:GLY314 4.5 45.0 1.0
N B:PRO311 4.5 42.2 1.0
C B:PRO311 4.5 47.7 1.0
N B:GLY314 4.5 50.9 1.0
O B:VAL310 4.5 35.8 1.0
CA B:GLN315 4.6 48.5 1.0
CA B:GLY314 4.6 47.8 1.0
N3 B:FAD1001 4.7 38.1 1.0
C B:VAL310 4.8 39.0 1.0
C B:GLY316 4.9 44.3 1.0
N B:PHE312 4.9 46.6 1.0
N B:MET317 4.9 42.9 1.0
O B:ILE309 5.0 34.5 1.0
C6 B:FAD1001 5.0 35.0 1.0

Chlorine binding site 5 out of 6 in 6lke

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Chlorine binding site 5 out of 6 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 Chlorine with other atoms in the Cl binding site number 5 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:Cl1004

b:69.2
occ:1.00
 CL4 B:EGU1004 0.0 69.2 1.0
C12 B:EGU1004 1.7 63.3 1.0
C11 B:EGU1004 2.7 63.7 1.0
C13 B:EGU1004 2.7 58.3 1.0
F5 B:EGU1004 2.9 62.3 1.0
CE B:MET222 3.2 91.8 1.0
SD B:MET222 3.9 88.5 1.0
O B:PHE312 4.0 42.6 1.0
C14 B:EGU1004 4.0 58.0 1.0
C10 B:EGU1004 4.0 60.9 1.0
CD2 B:PHE312 4.0 41.3 1.0
CA B:PHE312 4.1 42.3 1.0
C26 B:EGU1004 4.1 48.9 1.0
C B:PHE312 4.2 42.0 1.0
CB B:PHE312 4.3 41.1 1.0
C9 B:EGU1004 4.5 60.9 1.0
CG B:PHE312 4.6 41.5 1.0
ND2 B:ASN363 4.7 58.8 1.0
C28 B:EGU1004 4.9 49.1 1.0
CE2 B:PHE312 4.9 40.8 1.0
N22 B:EGU1004 4.9 54.4 1.0
C27 B:EGU1004 5.0 50.2 1.0

Chlorine binding site 6 out of 6 in 6lke

Go back to Chlorine Binding Sites List in 6lke
Chlorine binding site 6 out of 6 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 Chlorine with other atoms in the Cl binding site number 6 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:Cl1004

b:87.7
occ:1.00
 CL2 B:EGU1004 0.0 87.7 1.0
C20 B:EGU1004 1.7 67.4 1.0
C21 B:EGU1004 2.8 62.8 1.0
O16 B:EGU1004 3.0 55.2 1.0
S19 B:EGU1004 3.0 49.8 1.0
C17 B:EGU1004 3.3 58.6 1.0
CE1 B:TYR99 3.6 57.1 1.0
N22 B:EGU1004 4.0 54.4 1.0
O7 B:EGU1004 4.1 60.7 1.0
CB B:ALA402 4.1 48.7 1.0
C23 B:EGU1004 4.1 51.2 1.0
CG2 B:ILE106 4.1 48.8 1.0
CD1 B:ILE106 4.2 54.2 1.0
OH B:TYR99 4.3 48.4 1.0
CZ B:TYR99 4.4 52.6 1.0
CD1 B:TYR99 4.4 55.5 1.0
C8 B:EGU1004 4.5 66.8 1.0
O B:PHE313 4.6 52.4 1.0
N15 B:EGU1004 4.6 56.3 1.0
O6 B:EGU1004 4.7 79.3 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 10:41:04 2021

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