Chlorine in PDB 2wek: Crystal Structure of the Human MGC45594 Gene Product in Complex with Diclofenac

The structure of Crystal Structure of the Human MGC45594 Gene Product in Complex with Diclofenac, PDB code: 2wek was solved by N.Shafqat, W.W.Yue, E.Ugochukwu, F.Niesen, C.Smee, C.Arrowsmith, J.Weigelt, A.Edwards, C.Bountra, U.Oppermann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	75.38 / 1.90
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	46.834, 51.572, 75.716, 94.61, 91.54, 101.72
R / Rfree (%)	16.5 / 21.4

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 19;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of the Human MGC45594 Gene Product in Complex with Diclofenac (pdb code 2wek). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 19 binding sites of Chlorine where determined in the Crystal Structure of the Human MGC45594 Gene Product in Complex with Diclofenac, PDB code: 2wek:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 19 in the Crystal Structure of the Human MGC45594 Gene Product in Complex with Diclofenac


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 the Human MGC45594 Gene Product in Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1373 b:35.7 occ:1.00 CL2 A:DIF1373 0.0 35.7 1.0 C2 A:DIF1373 1.7 25.2 1.0 C1 A:DIF1373 2.7 33.7 1.0 C3 A:DIF1373 2.7 28.5 1.0 N1 A:DIF1373 2.9 25.7 1.0 CE1 A:PHE304 3.2 23.0 1.0 CZ A:PHE304 3.4 20.8 1.0 C8 A:DIF1373 3.4 31.2 1.0 CG A:ASN306 3.4 19.2 1.0 OD1 A:ASN306 3.4 14.1 1.0 ND2 A:ASN306 3.6 18.3 1.0 C9 A:DIF1373 3.6 23.7 1.0 CD1 A:PHE304 3.8 20.6 1.0 N A:ASN306 3.9 12.2 1.0 C4 A:DIF1373 4.0 26.0 1.0 C6 A:DIF1373 4.0 30.1 1.0 CB A:LEU305 4.0 12.4 1.0 CE2 A:PHE304 4.1 20.5 1.0 CB A:ASN306 4.1 12.5 1.0 C7 A:DIF1373 4.3 27.4 1.0 O7N A:NAP1372 4.3 16.2 1.0 N A:LEU305 4.4 14.1 1.0 CG A:PHE304 4.4 13.4 1.0 C5 A:DIF1373 4.5 29.9 1.0 CA A:LEU305 4.6 15.1 1.0 CD2 A:PHE304 4.6 16.0 1.0 CA A:ASN306 4.6 12.0 1.0 C A:LEU305 4.7 11.6 1.0 C10 A:DIF1373 4.7 26.5 1.0 C5 A:DIF1374 4.7 28.7 1.0 C6 A:DIF1374 4.7 24.8 1.0 C13 A:DIF1373 4.8 30.2 1.0

Chlorine binding site 2 out of 19 in the Crystal Structure of the Human MGC45594 Gene Product in Complex with Diclofenac


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 the Human MGC45594 Gene Product in Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1373 b:25.6 occ:1.00 CL4 A:DIF1373 0.0 25.6 1.0 C4 A:DIF1373 1.7 26.0 1.0 C5 A:DIF1373 2.6 29.9 1.0 C3 A:DIF1373 2.7 28.5 1.0 N1 A:DIF1373 3.1 25.7 1.0 O A:HOH2216 3.3 7.8 1.0 O1 A:DIF1373 3.4 24.8 1.0 CD2 A:PHE98 3.6 13.3 1.0 CG1 A:VAL155 3.8 12.8 1.0 CE2 A:PHE98 3.8 13.5 1.0 C8 A:DIF1373 3.8 31.2 1.0 CB A:ASN75 3.9 11.1 1.0 CG A:ASN75 3.9 16.2 1.0 C6 A:DIF1373 3.9 30.1 1.0 C5N A:NAP1372 3.9 16.3 1.0 O A:HOH2027 4.0 9.3 1.0 OD1 A:ASN75 4.0 12.7 1.0 C2 A:DIF1373 4.0 25.2 1.0 C9 A:DIF1373 4.2 23.7 1.0 C4N A:NAP1372 4.3 18.5 1.0 CB A:SER77 4.4 11.0 1.0 C1 A:DIF1373 4.5 33.7 1.0 ND2 A:ASN75 4.5 11.5 1.0 CG A:PHE98 4.5 14.2 1.0 C14 A:DIF1373 4.6 19.1 1.0 C6N A:NAP1372 4.7 14.4 1.0 C7 A:DIF1373 4.8 27.4 1.0 CZ A:PHE98 4.9 14.3 1.0 CB A:PHE98 5.0 11.9 1.0

Chlorine binding site 3 out of 19 in the Crystal Structure of the Human MGC45594 Gene Product in Complex with Diclofenac


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 the Human MGC45594 Gene Product in Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1374 b:47.9 occ:1.00 CL2 A:DIF1374 0.0 47.9 1.0 C2 A:DIF1374 1.7 33.9 1.0 C3 A:DIF1374 2.7 32.0 1.0 C1 A:DIF1374 2.7 32.0 1.0 N1 A:DIF1374 2.9 36.3 1.0 O A:HOH2031 3.1 33.6 1.0 OH A:TYR86 3.3 30.3 1.0 O2 A:DIF1374 3.4 36.2 1.0 O A:HOH2039 3.5 30.0 1.0 CZ A:TYR86 3.7 30.4 1.0 CE2 A:TYR86 3.9 20.0 1.0 C8 A:DIF1374 3.9 37.9 1.0 C4 A:DIF1374 4.0 33.4 1.0 C6 A:DIF1374 4.0 24.8 1.0 ND2 A:ASN306 4.4 18.3 1.0 C5 A:DIF1374 4.5 28.7 1.0 C14 A:DIF1374 4.5 40.4 1.0 CE1 A:TYR86 4.5 28.6 1.0 C9 A:DIF1374 4.5 31.8 1.0 CG A:PRO126 4.6 20.4 1.0 C7 A:DIF1374 4.8 35.1 1.0 O A:HOH2040 4.9 21.2 1.0 CD2 A:TYR86 4.9 21.6 1.0

Chlorine binding site 4 out of 19 in the Crystal Structure of the Human MGC45594 Gene Product in Complex with Diclofenac


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 the Human MGC45594 Gene Product in Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1374 b:32.4 occ:1.00 CL4 A:DIF1374 0.0 32.4 1.0 C4 A:DIF1374 1.7 33.4 1.0 C3 A:DIF1374 2.7 32.0 1.0 C5 A:DIF1374 2.7 28.7 1.0 N1 A:DIF1374 3.0 36.3 1.0 C8 A:DIF1374 3.2 37.9 1.0 C9 A:DIF1374 3.3 31.8 1.0 C6 A:DIF1373 3.7 30.1 1.0 CA A:ALA125 3.8 14.2 1.0 CG A:MET124 3.8 17.7 1.0 N A:ALA125 4.0 13.1 1.0 C2 A:DIF1374 4.0 33.9 1.0 C6 A:DIF1374 4.0 24.8 1.0 C1 A:DIF1373 4.0 33.7 1.0 CD A:PRO126 4.1 21.8 1.0 C A:ALA125 4.1 16.4 1.0 C7 A:DIF1374 4.1 35.1 1.0 N A:PRO126 4.2 17.0 1.0 C A:MET124 4.2 13.5 1.0 CD1 A:PHE98 4.2 14.8 1.0 O A:PHE98 4.2 16.4 1.0 C10 A:DIF1374 4.2 37.7 1.0 O A:MET124 4.3 12.9 1.0 CG A:PRO126 4.4 20.4 1.0 C1 A:DIF1374 4.5 32.0 1.0 CB A:PHE98 4.5 11.9 1.0 C5 A:DIF1373 4.6 29.9 1.0 CG A:PHE98 4.6 14.2 1.0 CE A:MET124 4.7 7.0 1.0 SD A:MET124 4.7 16.7 1.0 O A:ALA125 4.8 18.6 1.0 CB A:MET124 4.8 11.2 1.0 CA A:PHE98 4.9 13.7 1.0 C13 A:DIF1374 4.9 34.5 1.0 C12 A:DIF1374 4.9 32.7 1.0 CE1 A:PHE98 4.9 17.5 1.0 CA A:MET124 5.0 12.5 1.0 C11 A:DIF1374 5.0 38.7 1.0

Chlorine binding site 5 out of 19 in the Crystal Structure of the Human MGC45594 Gene Product in Complex with Diclofenac


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 the Human MGC45594 Gene Product in Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1375 b:19.7 occ:0.50 CL2 A:DIF1375 0.0 19.7 0.5 C2 A:DIF1375 1.7 20.0 0.5 C3 A:DIF1375 2.6 22.1 0.5 C1 A:DIF1375 2.7 24.7 0.5 N1 A:DIF1375 2.9 23.0 0.5 C9 A:DIF1375 3.1 21.1 0.5 C8 A:DIF1375 3.1 17.9 0.5 CD2 A:LEU309 3.7 9.4 1.0 CG A:TYR312 3.9 7.1 1.0 C4 A:DIF1375 3.9 27.4 0.5 C6 A:DIF1375 4.0 27.2 0.5 CB A:TYR312 4.0 10.3 1.0 CD2 A:TYR312 4.0 10.2 1.0 C10 A:DIF1375 4.1 18.9 0.5 C7 A:DIF1375 4.1 16.8 0.5 C11 A:DIF1374 4.1 38.7 1.0 CB A:LEU309 4.2 10.7 1.0 CG A:LEU309 4.2 18.1 1.0 CD1 A:LEU309 4.3 10.6 1.0 CD1 A:TYR312 4.4 13.1 1.0 CE A:MET124 4.4 7.0 1.0 C5 A:DIF1375 4.4 19.8 0.5 O A:LEU309 4.5 12.1 1.0 CE2 A:TYR312 4.6 10.0 1.0 C10 A:DIF1374 4.7 37.7 1.0 CA A:LEU309 4.7 12.1 1.0 C12 A:DIF1375 4.8 19.6 0.5 C11 A:DIF1375 4.8 16.8 0.5 C13 A:DIF1375 4.9 22.9 0.5 CE1 A:TYR312 4.9 10.4 1.0

Chlorine binding site 6 out of 19 in the Crystal Structure of the Human MGC45594 Gene Product in Complex with Diclofenac


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 the Human MGC45594 Gene Product in Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1375 b:31.9 occ:0.50 CL4 A:DIF1375 0.0 31.9 0.5 C4 A:DIF1375 1.7 27.4 0.5 C5 A:DIF1375 2.7 19.8 0.5 C3 A:DIF1375 2.7 22.1 0.5 N1 A:DIF1375 3.0 23.0 0.5 NE2 A:GLN313 3.4 28.7 1.0 O1 A:DIF1375 3.5 14.2 0.5 CD A:GLN313 3.6 29.5 1.0 O A:SER138 3.6 19.9 1.0 O A:HOH2217 3.6 27.5 1.0 C6 A:DIF1375 4.0 27.2 0.5 C2 A:DIF1375 4.0 20.0 0.5 C8 A:DIF1375 4.0 17.9 0.5 OE1 A:GLN313 4.0 30.1 1.0 CG A:GLN313 4.1 19.1 1.0 CL A:CL1378 4.2 60.6 1.0 C1 A:DIF1375 4.5 24.7 0.5 C9 A:DIF1375 4.5 21.1 0.5 C14 A:DIF1375 4.6 20.5 0.5 C A:SER138 4.7 17.0 1.0 C7 A:DIF1375 4.9 16.8 0.5

Chlorine binding site 7 out of 19 in the Crystal Structure of the Human MGC45594 Gene Product in Complex with Diclofenac


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 the Human MGC45594 Gene Product in Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1376 b:18.3 occ:0.50 CL2 A:DIF1376 0.0 18.3 0.5 C2 A:DIF1376 1.7 15.6 0.5 C1 A:DIF1376 2.7 14.2 0.5 C3 A:DIF1376 2.8 16.5 0.5 N1 A:DIF1376 3.0 13.6 0.5 OH A:TYR161 3.2 17.8 1.0 CE1 A:HIS318 3.8 8.1 0.5 ND1 A:HIS318 3.8 9.5 0.5 C8 A:DIF1376 3.9 9.8 0.5 C6 A:DIF1376 4.0 16.6 0.5 C4 A:DIF1376 4.1 19.5 0.5 CZ A:TYR161 4.2 14.3 1.0 C9 A:DIF1376 4.3 2.0 0.5 C5 A:DIF1376 4.5 16.0 0.5 CD A:LYS165 4.5 22.9 1.0 ND1 A:HIS318 4.6 16.5 0.5 CE1 A:TYR161 4.8 15.4 1.0 C7 A:DIF1376 4.9 11.0 0.5 NE2 A:HIS318 5.0 15.9 0.5

Chlorine binding site 8 out of 19 in the Crystal Structure of the Human MGC45594 Gene Product in Complex with Diclofenac


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 the Human MGC45594 Gene Product in Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1376 b:18.5 occ:0.50 CL4 A:DIF1376 0.0 18.5 0.5 C4 A:DIF1376 1.7 19.5 0.5 C5 A:DIF1376 2.7 16.0 0.5 C3 A:DIF1376 2.7 16.5 0.5 N1 A:DIF1376 3.0 13.6 0.5 C8 A:DIF1376 3.1 9.8 0.5 O A:LEU192 3.3 10.1 1.0 C9 A:DIF1376 3.3 2.0 0.5 CB A:LYS195 3.5 12.2 1.0 C7 A:DIF1376 3.8 11.0 0.5 N A:ALA196 3.9 9.1 1.0 C6 A:DIF1376 4.0 16.6 0.5 C2 A:DIF1376 4.0 15.6 0.5 C A:LEU192 4.1 10.6 1.0 CA A:LEU192 4.1 11.2 1.0 C A:LYS195 4.1 10.2 1.0 CD2 A:LEU192 4.1 13.3 1.0 C10 A:DIF1376 4.2 2.0 0.5 CB A:LEU192 4.3 8.6 1.0 CA A:LYS195 4.4 13.1 1.0 C13 A:DIF1376 4.5 11.0 0.5 CD A:LYS195 4.5 19.3 1.0 CB A:ALA196 4.5 9.9 1.0 C1 A:DIF1376 4.5 14.2 0.5 C12 A:DIF1376 4.6 9.0 0.5 CA A:ALA196 4.6 10.2 1.0 CG A:LYS195 4.6 17.6 1.0 O A:LYS195 4.7 9.3 1.0 C11 A:DIF1376 4.7 3.1 0.5 CG A:LEU192 4.9 10.7 1.0

Chlorine binding site 9 out of 19 in the Crystal Structure of the Human MGC45594 Gene Product in Complex with Diclofenac


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of the Human MGC45594 Gene Product in Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1378 b:60.6 occ:1.00 OG A:SER138 4.0 17.1 1.0 C9 A:DIF1375 4.0 21.1 0.5 C10 A:DIF1375 4.2 18.9 0.5 C8 A:DIF1375 4.2 17.9 0.5 CB A:SER138 4.2 19.0 1.0 CL4 A:DIF1375 4.2 31.9 0.5 CG2 A:ILE139 4.2 19.1 1.0 O A:SER138 4.5 19.9 1.0 C11 A:DIF1375 4.6 16.8 0.5 C7 A:DIF1375 4.6 16.8 0.5 N1 A:DIF1375 4.6 23.0 0.5 C12 A:DIF1375 4.8 19.6 0.5 C A:SER138 4.8 17.0 1.0 O1 A:DIF1375 4.8 14.2 0.5 C4 A:DIF1375 4.9 27.4 0.5 C3 A:DIF1375 5.0 22.1 0.5

Chlorine binding site 10 out of 19 in the Crystal Structure of the Human MGC45594 Gene Product in Complex with Diclofenac


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of the Human MGC45594 Gene Product in Complex with Diclofenac within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1382 b:55.5 occ:1.00 CE A:MET252 4.1 25.3 1.0 O A:HOH2123 4.2 10.0 1.0 CD1 A:LEU255 4.4 25.6 1.0 O A:HOH2061 4.5 33.1 1.0 CD1 A:TYR224 4.6 12.8 1.0 CB A:ALA251 4.6 10.8 1.0 O A:HOH2069 4.7 23.4 1.0 N A:MET252 4.7 10.0 1.0 SD A:MET252 4.7 21.3 1.0 CA A:MET252 4.9 11.7 1.0 CB A:MET252 4.9 13.6 1.0 C A:ALA251 4.9 9.9 1.0 O A:HOH2142 4.9 17.3 1.0 CB A:TYR224 5.0 12.1 1.0

N.Shafqat, W.W.Yue, F.Niesen, U.Oppermann. Crystal Structure of the Human MGC45594 Gene Product in Complex with Diclofenac To Be Published.