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Chlorine in PDB 4hmn: Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 in Complex with (4-(4-Chlorophenyl)Piperazin-1-Yl)(Morpholino) Methanone (24)

Enzymatic activity of Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 in Complex with (4-(4-Chlorophenyl)Piperazin-1-Yl)(Morpholino) Methanone (24)

All present enzymatic activity of Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 in Complex with (4-(4-Chlorophenyl)Piperazin-1-Yl)(Morpholino) Methanone (24):
1.1.1.112; 1.1.1.188; 1.1.1.213; 1.1.1.63; 1.1.1.64;

Protein crystallography data

The structure of Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 in Complex with (4-(4-Chlorophenyl)Piperazin-1-Yl)(Morpholino) Methanone (24), PDB code: 4hmn was solved by A.P.Turnbull, J.U.Flanagan, G.J.Atwell, D.M.Heinrich, S.M.F.Jamieson, D.G.Brooke, S.Silva, L.J.M.Rigoreau, E.Trivier, C.Soudy, S.S.Samlal, P.J.Owen, E.Schroeder, T.Raynham, W.A.Denny, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 18.53 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 57.956, 64.068, 96.404, 90.00, 90.00, 90.00
R / Rfree (%) 21.9 / 29.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 in Complex with (4-(4-Chlorophenyl)Piperazin-1-Yl)(Morpholino) Methanone (24) (pdb code 4hmn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 in Complex with (4-(4-Chlorophenyl)Piperazin-1-Yl)(Morpholino) Methanone (24), PDB code: 4hmn:

Chlorine binding site 1 out of 1 in 4hmn

Go back to Chlorine Binding Sites List in 4hmn
Chlorine binding site 1 out of 1 in the Crystal Structure of Human 17BETA-Hydroxysteroid Dehydrogenase Type 5 in Complex with (4-(4-Chlorophenyl)Piperazin-1-Yl)(Morpholino) Methanone (24)


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 17BETA-Hydroxysteroid Dehydrogenase Type 5 in Complex with (4-(4-Chlorophenyl)Piperazin-1-Yl)(Morpholino) Methanone (24) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:32.7
occ:1.00
 CLA A:16J402 0.0 32.7 1.0
CAQ A:16J402 1.7 32.7 1.0
CAD A:16J402 2.7 31.3 1.0
CAC A:16J402 2.7 29.6 1.0
CG A:PRO318 3.3 30.4 1.0
CE2 A:TYR319 3.6 29.1 1.0
CE A:MET120 3.8 27.1 1.0
CZ A:TYR319 3.9 27.7 1.0
CD A:PRO318 3.9 30.0 1.0
OH A:TYR319 3.9 26.0 1.0
OD1 A:ASN167 4.0 22.2 1.0
CAF A:16J402 4.0 30.9 1.0
CAE A:16J402 4.0 30.7 1.0
O A:HOH520 4.2 25.7 1.0
CD2 A:TYR319 4.3 29.2 1.0
CG A:ASN167 4.3 23.3 1.0
CB A:ASN167 4.4 23.5 1.0
CAR A:16J402 4.5 32.7 1.0
CB A:PRO318 4.7 31.8 1.0
O A:HOH513 4.7 23.3 1.0
CE1 A:TYR319 4.7 27.8 1.0
OH A:TYR216 4.8 23.7 1.0
CE1 A:TYR317 4.9 36.9 1.0
O A:ASN167 5.0 26.3 1.0

Reference:

J.U.Flanagan, G.J.Atwell, D.M.Heinrich, D.G.Brooke, S.Silva, L.J.Rigoreau, E.Trivier, A.P.Turnbull, T.Raynham, S.M.Jamieson, W.A.Denny. Morpholylureas Are A New Class of Potent and Selective Inhibitors of the Type 5 17-Beta-Hydroxysteroid Dehydrogenase (AKR1C3). Bioorg.Med.Chem. V. 22 967 2014.
ISSN: ISSN 0968-0896
PubMed: 24411201
DOI: 10.1016/J.BMC.2013.12.050
Page generated: Sun Jul 21 15:55:58 2024

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