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Chlorine in PDB 4c4x: Crystal Structure of Human Bifunctional Epoxide Hydroxylase 2 Complexed with C9

Enzymatic activity of Crystal Structure of Human Bifunctional Epoxide Hydroxylase 2 Complexed with C9

All present enzymatic activity of Crystal Structure of Human Bifunctional Epoxide Hydroxylase 2 Complexed with C9:
3.1.3.76; 3.3.2.10;

Protein crystallography data

The structure of Crystal Structure of Human Bifunctional Epoxide Hydroxylase 2 Complexed with C9, PDB code: 4c4x was solved by J.Pilger, A.Mazur, P.Monecke, H.Schreuder, B.Elshorst, T.Langer, A.Schiffer, I.Krimm, M.Wegstroth, D.Lee, G.Hessler, K.-U.Wendt, S.Becker, C.Griesinger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.63 / 2.17
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 47.690, 79.870, 88.610, 90.00, 89.95, 90.00
R / Rfree (%) 21.11 / 24.18

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Bifunctional Epoxide Hydroxylase 2 Complexed with C9 (pdb code 4c4x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Human Bifunctional Epoxide Hydroxylase 2 Complexed with C9, PDB code: 4c4x:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 4c4x

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Chlorine binding site 1 out of 8 in the Crystal Structure of Human Bifunctional Epoxide Hydroxylase 2 Complexed with C9


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Bifunctional Epoxide Hydroxylase 2 Complexed with C9 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1548

b:63.4
occ:0.60
 CL4 A:W9M1548 0.0 63.4 0.6
C1 A:W9M1548 1.7 63.2 0.6
C14 A:W9M1548 1.8 73.3 0.4
C3 A:W9M1548 2.7 63.0 0.6
C2 A:W9M1548 2.7 63.0 0.6
N11 A:W9M1548 2.8 73.2 0.4
O12 A:W9M1548 2.9 73.2 0.4
CL6 A:W9M1548 3.2 63.0 0.6
C10 A:W9M1548 3.3 73.1 0.4
O A:HOH2141 3.5 51.1 1.0
CG1 A:VAL498 3.6 34.4 1.0
CE A:MET419 3.7 74.6 1.0
CZ A:TYR383 3.7 67.5 1.0
CE2 A:TYR383 3.8 60.8 1.0
CG2 A:VAL498 3.9 34.5 1.0
C13 A:W9M1548 4.0 73.1 0.4
C7 A:W9M1548 4.0 62.8 0.6
C5 A:W9M1548 4.0 62.9 0.6
OH A:TYR383 4.0 69.0 1.0
CE1 A:TYR383 4.0 59.7 1.0
CD2 A:TYR383 4.2 59.9 1.0
CB A:VAL498 4.2 34.5 1.0
CD1 A:TYR383 4.4 58.7 1.0
CG A:TYR383 4.5 57.9 1.0
C8 A:W9M1548 4.5 62.9 0.6
N9 A:W9M1548 4.6 73.1 0.4
CG A:MET419 4.6 73.5 1.0
CB A:MET419 4.8 69.6 1.0

Chlorine binding site 2 out of 8 in 4c4x

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Chlorine binding site 2 out of 8 in the Crystal Structure of Human Bifunctional Epoxide Hydroxylase 2 Complexed with C9


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Bifunctional Epoxide Hydroxylase 2 Complexed with C9 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1548

b:63.0
occ:0.60
 CL6 A:W9M1548 0.0 63.0 0.6
C2 A:W9M1548 1.7 63.0 0.6
C14 A:W9M1548 2.1 73.3 0.4
C13 A:W9M1548 2.7 73.1 0.4
C5 A:W9M1548 2.7 62.9 0.6
C1 A:W9M1548 2.7 63.2 0.6
N11 A:W9M1548 2.8 73.2 0.4
CL4 A:W9M1548 3.2 63.4 0.6
CD2 A:LEU408 3.5 31.8 1.0
C8 A:W9M1548 4.0 62.9 0.6
CZ2 A:TRP525 4.0 25.8 1.0
C3 A:W9M1548 4.0 63.0 0.6
CH2 A:TRP525 4.0 25.8 1.0
O A:HOH2141 4.1 51.1 1.0
C10 A:W9M1548 4.2 73.1 0.4
C7 A:W9M1548 4.5 62.8 0.6
O12 A:W9M1548 4.8 73.2 0.4
CG A:LEU408 4.9 29.9 1.0
CD1 A:LEU417 5.0 62.0 1.0

Chlorine binding site 3 out of 8 in 4c4x

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Chlorine binding site 3 out of 8 in the Crystal Structure of Human Bifunctional Epoxide Hydroxylase 2 Complexed with C9


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Bifunctional Epoxide Hydroxylase 2 Complexed with C9 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1548

b:72.7
occ:0.40
 CL4 A:W9M1548 0.0 72.7 0.4
C13 A:W9M1548 1.4 62.4 0.6
C1 A:W9M1548 1.7 72.9 0.4
N11 A:W9M1548 2.5 62.5 0.6
C3 A:W9M1548 2.7 73.0 0.4
C2 A:W9M1548 2.7 73.2 0.4
C14 A:W9M1548 2.9 62.5 0.6
CL6 A:W9M1548 3.2 73.4 0.4
O A:ASP335 3.5 23.9 1.0
C A:ASP335 3.6 24.2 1.0
N A:TRP336 3.8 21.2 1.0
C10 A:W9M1548 3.8 62.7 0.6
CA A:TRP336 4.0 21.2 1.0
C7 A:W9M1548 4.0 73.1 0.4
C5 A:W9M1548 4.0 73.2 0.4
CD2 A:TRP336 4.0 21.6 1.0
OG1 A:THR360 4.1 30.0 1.0
CG A:TRP336 4.1 21.6 1.0
CG2 A:THR360 4.2 29.6 1.0
CE2 A:TRP336 4.2 25.6 1.0
N9 A:W9M1548 4.2 62.7 0.6
CD1 A:TRP336 4.3 24.6 1.0
OD1 A:ASP335 4.3 31.4 1.0
NE1 A:TRP336 4.3 24.1 1.0
CA A:ASP335 4.4 19.9 1.0
CG A:ASP335 4.4 27.0 1.0
CD2 A:LEU499 4.4 36.2 1.0
CB A:MET339 4.4 29.1 1.0
CE3 A:TRP336 4.5 22.9 1.0
C8 A:W9M1548 4.5 73.1 0.4
OD2 A:ASP335 4.5 26.5 1.0
CD1 A:LEU499 4.6 33.8 1.0
SD A:MET339 4.6 38.4 1.0
CB A:TRP336 4.7 20.4 1.0
CZ2 A:TRP336 4.8 24.9 1.0
CB A:THR360 4.8 31.2 1.0
O12 A:W9M1548 4.8 62.9 0.6
CG A:MET339 5.0 33.4 1.0

Chlorine binding site 4 out of 8 in 4c4x

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Chlorine binding site 4 out of 8 in the Crystal Structure of Human Bifunctional Epoxide Hydroxylase 2 Complexed with C9


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Bifunctional Epoxide Hydroxylase 2 Complexed with C9 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1548

b:73.4
occ:0.40
 CL6 A:W9M1548 0.0 73.4 0.4
C14 A:W9M1548 1.7 62.5 0.6
C2 A:W9M1548 1.7 73.2 0.4
C5 A:W9M1548 2.7 73.2 0.4
C1 A:W9M1548 2.7 72.9 0.4
N11 A:W9M1548 2.9 62.5 0.6
O A:HOH2112 3.1 76.5 1.0
CL4 A:W9M1548 3.2 72.7 0.4
C13 A:W9M1548 3.3 62.4 0.6
C8 A:W9M1548 4.0 73.1 0.4
C3 A:W9M1548 4.0 73.0 0.4
C10 A:W9M1548 4.2 62.7 0.6
NE2 A:GLN384 4.3 77.0 1.0
CZ2 A:TRP336 4.3 24.9 1.0
CE A:MET469 4.4 41.4 1.0
O12 A:W9M1548 4.4 62.9 0.6
SD A:MET339 4.5 38.4 1.0
C7 A:W9M1548 4.5 73.1 0.4
CH2 A:TRP336 4.6 25.2 1.0
CE2 A:TRP336 4.7 25.6 1.0
CD2 A:LEU499 4.9 36.2 1.0
CD A:GLN384 4.9 84.5 1.0
OE1 A:GLN384 5.0 79.8 1.0

Chlorine binding site 5 out of 8 in 4c4x

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Chlorine binding site 5 out of 8 in the Crystal Structure of Human Bifunctional Epoxide Hydroxylase 2 Complexed with C9


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Human Bifunctional Epoxide Hydroxylase 2 Complexed with C9 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1548

b:71.0
occ:0.60
 CL4 B:W9M1548 0.0 71.0 0.6
C1 B:W9M1548 1.7 70.8 0.6
C14 B:W9M1548 2.5 76.4 0.4
C3 B:W9M1548 2.7 70.7 0.6
C2 B:W9M1548 2.7 70.8 0.6
N11 B:W9M1548 3.0 76.4 0.4
CL6 B:W9M1548 3.2 70.8 0.6
O12 B:W9M1548 3.4 76.5 0.4
C10 B:W9M1548 3.5 76.4 0.4
CG2 B:VAL498 3.6 33.5 1.0
CE B:MET419 3.6 70.9 1.0
CZ B:TYR383 3.7 62.4 1.0
CE2 B:TYR383 3.7 56.1 1.0
C13 B:W9M1548 3.9 76.3 0.4
OH B:TYR383 4.0 63.5 1.0
C7 B:W9M1548 4.0 70.5 0.6
C5 B:W9M1548 4.0 70.6 0.6
CE1 B:TYR383 4.1 55.1 1.0
CD2 B:TYR383 4.2 55.3 1.0
CG B:MET419 4.5 69.9 1.0
CB B:VAL498 4.5 33.7 1.0
C8 B:W9M1548 4.5 70.6 0.6
CD1 B:TYR383 4.5 54.2 1.0
CG B:TYR383 4.5 53.4 1.0
N9 B:W9M1548 4.6 76.4 0.4
CG1 B:VAL498 4.7 33.6 1.0
CB B:MET419 4.8 66.2 1.0
SD B:MET419 4.9 74.2 1.0

Chlorine binding site 6 out of 8 in 4c4x

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Chlorine binding site 6 out of 8 in the Crystal Structure of Human Bifunctional Epoxide Hydroxylase 2 Complexed with C9


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Human Bifunctional Epoxide Hydroxylase 2 Complexed with C9 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1548

b:70.8
occ:0.60
 CL6 B:W9M1548 0.0 70.8 0.6
C2 B:W9M1548 1.7 70.8 0.6
C14 B:W9M1548 2.3 76.4 0.4
C13 B:W9M1548 2.6 76.3 0.4
C5 B:W9M1548 2.7 70.6 0.6
C1 B:W9M1548 2.7 70.8 0.6
N11 B:W9M1548 2.9 76.4 0.4
CL4 B:W9M1548 3.2 71.0 0.6
CD2 B:LEU408 3.5 31.8 1.0
CZ2 B:TRP525 4.0 26.4 1.0
C8 B:W9M1548 4.0 70.6 0.6
C3 B:W9M1548 4.0 70.7 0.6
CH2 B:TRP525 4.0 26.5 1.0
C10 B:W9M1548 4.3 76.4 0.4
C7 B:W9M1548 4.5 70.5 0.6
CG B:LEU408 4.9 29.7 1.0
O12 B:W9M1548 4.9 76.5 0.4
CD1 B:LEU417 4.9 58.7 1.0

Chlorine binding site 7 out of 8 in 4c4x

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Chlorine binding site 7 out of 8 in the Crystal Structure of Human Bifunctional Epoxide Hydroxylase 2 Complexed with C9


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Human Bifunctional Epoxide Hydroxylase 2 Complexed with C9 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1548

b:76.2
occ:0.40
 CL4 B:W9M1548 0.0 76.2 0.4
C13 B:W9M1548 1.3 70.0 0.6
C1 B:W9M1548 1.7 76.3 0.4
N11 B:W9M1548 2.4 70.0 0.6
C3 B:W9M1548 2.7 76.3 0.4
C2 B:W9M1548 2.7 76.4 0.4
C14 B:W9M1548 2.8 70.0 0.6
CL6 B:W9M1548 3.2 76.6 0.4
O B:ASP335 3.6 23.7 1.0
C B:ASP335 3.7 24.3 1.0
C10 B:W9M1548 3.8 70.2 0.6
OG1 B:THR360 3.9 31.2 1.0
CG2 B:THR360 3.9 30.4 1.0
C7 B:W9M1548 4.0 76.3 0.4
N B:TRP336 4.0 21.7 1.0
C5 B:W9M1548 4.0 76.4 0.4
CE B:MET339 4.1 36.3 1.0
CD2 B:LEU499 4.2 34.7 1.0
N9 B:W9M1548 4.2 70.3 0.6
CA B:TRP336 4.2 21.8 1.0
CD2 B:TRP336 4.3 22.1 1.0
OD1 B:ASP335 4.3 33.8 1.0
CE2 B:TRP336 4.3 26.1 1.0
CA B:ASP335 4.4 20.0 1.0
CG B:TRP336 4.4 22.2 1.0
CD1 B:LEU499 4.4 32.8 1.0
CG B:ASP335 4.4 29.1 1.0
CD1 B:TRP336 4.5 25.1 1.0
NE1 B:TRP336 4.5 24.7 1.0
C8 B:W9M1548 4.5 76.3 0.4
CB B:THR360 4.6 32.1 1.0
OD2 B:ASP335 4.6 29.5 1.0
CB B:MET339 4.6 29.7 1.0
O12 B:W9M1548 4.7 70.3 0.6
CE3 B:TRP336 4.7 23.5 1.0
CZ2 B:TRP336 4.9 25.4 1.0
CG B:LEU499 4.9 32.6 1.0
CB B:TRP336 4.9 20.9 1.0

Chlorine binding site 8 out of 8 in 4c4x

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Chlorine binding site 8 out of 8 in the Crystal Structure of Human Bifunctional Epoxide Hydroxylase 2 Complexed with C9


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Human Bifunctional Epoxide Hydroxylase 2 Complexed with C9 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1548

b:76.6
occ:0.40
 CL6 B:W9M1548 0.0 76.6 0.4
C14 B:W9M1548 1.6 70.0 0.6
C2 B:W9M1548 1.7 76.4 0.4
C5 B:W9M1548 2.7 76.4 0.4
C1 B:W9M1548 2.7 76.3 0.4
N11 B:W9M1548 2.9 70.0 0.6
CL4 B:W9M1548 3.2 76.2 0.4
C13 B:W9M1548 3.4 70.0 0.6
CE B:MET339 3.7 36.3 1.0
CZ2 B:TRP336 4.0 25.4 1.0
C8 B:W9M1548 4.0 76.3 0.4
C3 B:W9M1548 4.0 76.3 0.4
C10 B:W9M1548 4.1 70.2 0.6
O12 B:W9M1548 4.3 70.3 0.6
CH2 B:TRP336 4.3 25.8 1.0
CE B:MET469 4.4 42.3 1.0
NE2 B:GLN384 4.4 76.3 1.0
CE2 B:TRP336 4.4 26.1 1.0
C7 B:W9M1548 4.5 76.3 0.4
OE1 B:GLN384 4.6 78.2 1.0
CD B:GLN384 4.8 83.0 1.0
NE1 B:TRP336 4.9 24.7 1.0
CZ3 B:TRP336 5.0 25.1 1.0

Reference:

J.Pilger, A.Mazur, P.Monecke, H.Schreuder, B.Elshorst, T.Langer, A.Schiffer, I.Krimm, M.Wegstroth, D.Lee, G.Hessler, K.-U.Wendt, S.Becker, C.Griesinger. A Combination of Spin Diffusion Methods For the Determination of Protein-Ligand Complex Structural Ensembles To Be Published.
Page generated: Sun Jul 21 10:50:14 2024

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