Chlorine in PDB 4wdu: 17BETA-HSD5 in Complex with 4-Chloro-N-(4-Chlorobenzyl)-5-Nitro-1H- Pyrazole-3-Carboxamide

All present enzymatic activity of 17BETA-HSD5 in Complex with 4-Chloro-N-(4-Chlorobenzyl)-5-Nitro-1H- Pyrazole-3-Carboxamide:
1.1.1.64;

The structure of 17BETA-HSD5 in Complex with 4-Chloro-N-(4-Chlorobenzyl)-5-Nitro-1H- Pyrazole-3-Carboxamide, PDB code: 4wdu was solved by Y.Amano, T.Yamaguchi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.02 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.422, 62.297, 95.997, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 23.1

The binding sites of Chlorine atom in the 17BETA-HSD5 in Complex with 4-Chloro-N-(4-Chlorobenzyl)-5-Nitro-1H- Pyrazole-3-Carboxamide (pdb code 4wdu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the 17BETA-HSD5 in Complex with 4-Chloro-N-(4-Chlorobenzyl)-5-Nitro-1H- Pyrazole-3-Carboxamide, PDB code: 4wdu:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the 17BETA-HSD5 in Complex with 4-Chloro-N-(4-Chlorobenzyl)-5-Nitro-1H- Pyrazole-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 17BETA-HSD5 in Complex with 4-Chloro-N-(4-Chlorobenzyl)-5-Nitro-1H- Pyrazole-3-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:27.1 occ:1.00 CL1 A:WDU402 0.0 27.1 1.0 C19 A:WDU402 1.7 22.0 1.0 C18 A:WDU402 2.7 20.9 1.0 C17 A:WDU402 2.7 19.6 1.0 CE2 A:TYR319 3.3 11.6 1.0 O A:HOH547 3.7 12.9 1.0 CZ A:TYR319 3.7 11.2 1.0 OH A:TYR319 3.8 10.3 1.0 CG A:PRO318 3.9 12.6 1.0 C15 A:WDU402 4.0 19.1 1.0 C16 A:WDU402 4.0 21.1 1.0 CD2 A:TYR319 4.0 11.6 1.0 CE A:MET120 4.1 17.4 1.0 OD1 A:ASN167 4.2 10.1 1.0 CD A:PRO318 4.3 14.0 1.0 CE1 A:TYR317 4.4 15.8 1.0 C14 A:WDU402 4.5 20.0 1.0 CG A:ASN167 4.6 9.2 1.0 OH A:TYR216 4.6 8.5 1.0 CE1 A:TYR319 4.7 11.3 1.0 CE1 A:PHE311 4.7 19.2 1.0 CD1 A:PHE311 4.7 22.3 1.0 CD1 A:TYR317 4.8 14.9 1.0 CB A:PHE306 4.8 10.7 1.0 O A:HOH545 4.8 12.0 1.0 CB A:ASN167 4.9 8.7 1.0 CG A:TYR319 4.9 11.3 1.0

Chlorine binding site 2 out of 2 in the 17BETA-HSD5 in Complex with 4-Chloro-N-(4-Chlorobenzyl)-5-Nitro-1H- Pyrazole-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 17BETA-HSD5 in Complex with 4-Chloro-N-(4-Chlorobenzyl)-5-Nitro-1H- Pyrazole-3-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:26.6 occ:1.00 CL6 A:WDU402 0.0 26.6 1.0 C2 A:WDU402 1.7 19.4 1.0 C5 A:WDU402 2.7 20.7 1.0 C1 A:WDU402 2.8 17.7 1.0 O12 A:WDU402 3.1 27.5 1.0 N10 A:WDU402 3.3 24.1 1.0 CZ3 A:TRP227 3.4 32.4 1.0 CE2 A:PHE306 3.5 19.7 1.0 CH2 A:TRP227 3.6 31.4 1.0 C4 A:WDU402 3.6 17.4 1.0 O9 A:WDU402 3.8 19.1 1.0 N7 A:WDU402 3.8 17.4 1.0 N3 A:WDU402 3.9 17.3 1.0 CZ A:PHE306 3.9 16.5 1.0 CE3 A:TRP227 4.1 32.3 1.0 CZ2 A:TRP227 4.3 33.0 1.0 O13 A:WDU402 4.5 23.1 1.0 CZ A:TYR24 4.5 17.6 1.0 CD2 A:LEU54 4.6 12.3 1.0 CE2 A:TYR24 4.6 15.6 1.0 CD2 A:PHE306 4.8 15.9 1.0 N8 A:WDU402 4.8 16.1 1.0 CE1 A:TYR24 4.8 17.0 1.0 CD2 A:TRP227 4.8 30.6 1.0 OH A:TYR24 4.8 20.1 1.0 CE2 A:TRP227 4.9 32.8 1.0 CD2 A:TYR24 5.0 15.1 1.0

Y.Amano, T.Yamaguchi, T.Niimi, H.Sakashita. Structures of Complexes of Type 5 17 Beta-Hydroxysteroid Dehydrogenase with Structurally Diverse Inhibitors: Insights Into the Conformational Changes Upon Inhibitor Binding Acta Crystallogr.,Sect.D V. 71 918 2015.
ISSN: ESSN 1399-0047
DOI: 10.1107/S1399004715002175