Chlorine in PDB 5fjk: Crystal Structure of Human JMJD2C Catalytic Domain in Complex 6-Ethyl-5-Methyl-7-Oxo-4,7-Dihydropyrazolo(1,5-A) Pyrimidine-3-Carbonitrile

The structure of Crystal Structure of Human JMJD2C Catalytic Domain in Complex 6-Ethyl-5-Methyl-7-Oxo-4,7-Dihydropyrazolo(1,5-A) Pyrimidine-3-Carbonitrile, PDB code: 5fjk was solved by V.Cecatiello, S.Pasqualato, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.774 / 1.66
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	89.900, 91.270, 98.990, 90.00, 90.00, 90.00
R / Rfree (%)	15.92 / 19.74

The structure of Crystal Structure of Human JMJD2C Catalytic Domain in Complex 6-Ethyl-5-Methyl-7-Oxo-4,7-Dihydropyrazolo(1,5-A) Pyrimidine-3-Carbonitrile also contains other interesting chemical elements:

Nickel	(Ni)	1 atom
Zinc	(Zn)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of Human JMJD2C Catalytic Domain in Complex 6-Ethyl-5-Methyl-7-Oxo-4,7-Dihydropyrazolo(1,5-A) Pyrimidine-3-Carbonitrile (pdb code 5fjk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human JMJD2C Catalytic Domain in Complex 6-Ethyl-5-Methyl-7-Oxo-4,7-Dihydropyrazolo(1,5-A) Pyrimidine-3-Carbonitrile, PDB code: 5fjk:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Human JMJD2C Catalytic Domain in Complex 6-Ethyl-5-Methyl-7-Oxo-4,7-Dihydropyrazolo(1,5-A) Pyrimidine-3-Carbonitrile


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 JMJD2C Catalytic Domain in Complex 6-Ethyl-5-Methyl-7-Oxo-4,7-Dihydropyrazolo(1,5-A) Pyrimidine-3-Carbonitrile within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1351 b:26.0 occ:1.00 NE1 A:TRP183 3.2 19.9 1.0 O A:HOH2218 3.2 25.1 1.0 O A:HOH2182 3.2 35.0 1.0 CG A:ASN126 3.7 21.6 1.0 CB A:ASN126 3.7 19.7 1.0 CE2 A:TRP183 3.8 18.0 1.0 CZ2 A:TRP183 3.9 18.8 1.0 ND2 A:ASN126 3.9 24.1 1.0 CG A:PRO111 4.0 20.1 1.0 OD1 A:ASN126 4.1 25.4 1.0 CD A:PRO111 4.3 20.7 1.0 CB A:PRO111 4.3 21.4 1.0 CD1 A:TRP183 4.3 18.5 1.0 O A:HOH2180 4.3 30.4 1.0 CD A:LYS184 4.7 18.3 1.0 O A:HOH2148 4.8 29.1 1.0 O A:LYS122 4.9 23.2 1.0 O A:HOH2187 5.0 27.6 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Human JMJD2C Catalytic Domain in Complex 6-Ethyl-5-Methyl-7-Oxo-4,7-Dihydropyrazolo(1,5-A) Pyrimidine-3-Carbonitrile


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 JMJD2C Catalytic Domain in Complex 6-Ethyl-5-Methyl-7-Oxo-4,7-Dihydropyrazolo(1,5-A) Pyrimidine-3-Carbonitrile within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1352 b:59.9 occ:1.00 OG A:SER290 3.3 27.6 1.0 OH A:TYR179 3.4 35.9 1.0 O A:HOH2217 3.6 40.1 1.0 O A:HOH2215 3.7 46.4 1.0 CB A:SER290 3.8 26.6 1.0 C A:SER290 4.1 19.1 1.0 N A:THR291 4.1 18.6 1.0 CA A:THR291 4.1 19.5 1.0 O A:SER290 4.3 23.1 1.0 C A:THR291 4.3 20.9 1.0 OD1 A:ASN292 4.3 26.8 1.0 CZ A:TYR179 4.3 41.8 1.0 CE1 A:TYR179 4.5 34.7 1.0 OE1 A:GLU192 4.5 23.2 1.0 O A:HOH2221 4.5 22.7 1.0 O A:HOH2232 4.6 24.0 1.0 CA A:SER290 4.6 17.8 1.0 O A:THR291 4.6 20.7 1.0 CD1 A:TYR177 4.7 34.7 1.0 N A:ASN292 4.7 18.3 1.0 CG A:ASN292 4.7 23.4 1.0 ND2 A:ASN292 4.8 23.3 1.0 CB A:TYR177 5.0 25.9 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Human JMJD2C Catalytic Domain in Complex 6-Ethyl-5-Methyl-7-Oxo-4,7-Dihydropyrazolo(1,5-A) Pyrimidine-3-Carbonitrile


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 JMJD2C Catalytic Domain in Complex 6-Ethyl-5-Methyl-7-Oxo-4,7-Dihydropyrazolo(1,5-A) Pyrimidine-3-Carbonitrile within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1353 b:45.2 occ:1.00 O A:HOH2264 2.7 61.4 1.0 O A:HOH2102 3.1 56.8 1.0 N A:LEU240 3.2 21.4 1.0 C A:ALA238 3.4 23.6 1.0 CB A:LEU240 3.5 29.1 1.0 N A:PHE239 3.5 27.7 1.0 CA A:ALA238 3.5 30.4 1.0 CG A:LEU240 3.5 24.9 1.0 O A:ASP237 3.7 44.9 1.0 CD1 A:LEU240 3.9 25.2 1.0 CA A:LEU240 3.9 25.8 1.0 O A:ALA238 4.0 24.3 1.0 OH A:TYR277 4.2 22.2 1.0 C A:PHE239 4.3 24.2 1.0 NZ A:LYS306 4.3 47.2 1.0 CE A:LYS306 4.4 39.2 1.0 CD1 A:PHE239 4.4 28.6 1.0 CA A:PHE239 4.4 25.9 1.0 N A:ALA238 4.4 30.3 1.0 C A:ASP237 4.5 41.6 1.0 CG A:GLU222 4.5 23.1 1.0 CB A:ALA238 4.5 33.4 1.0 CD A:GLU222 4.7 25.5 1.0 CE1 A:PHE239 4.7 31.6 1.0 N A:ARG241 4.7 27.2 1.0 O A:HOH2259 4.8 36.4 1.0 C A:LEU240 4.8 25.8 1.0 O A:HOH2224 4.8 29.4 1.0 OE2 A:GLU222 4.8 27.8 1.0 CG A:PHE239 4.8 24.6 1.0 O A:HOH2265 4.9 41.8 1.0 CD2 A:LEU240 5.0 23.7 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Human JMJD2C Catalytic Domain in Complex 6-Ethyl-5-Methyl-7-Oxo-4,7-Dihydropyrazolo(1,5-A) Pyrimidine-3-Carbonitrile


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 JMJD2C Catalytic Domain in Complex 6-Ethyl-5-Methyl-7-Oxo-4,7-Dihydropyrazolo(1,5-A) Pyrimidine-3-Carbonitrile within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1354 b:40.1 occ:0.50 O A:HOH2157 3.1 29.9 1.0 N A:ARG112 3.4 20.9 1.0 CA A:PRO111 3.6 21.2 1.0 CB A:PRO111 3.7 21.4 1.0 C A:PRO111 4.0 19.9 1.0 O A:HOH2155 4.2 48.2 1.0 CG A:ARG112 4.3 25.4 1.0 CB A:ARG112 4.4 20.9 1.0 CA A:ARG112 4.5 20.6 1.0 N A:PRO111 4.9 19.0 1.0 O A:ARG112 5.0 28.3 1.0 O A:HOH2182 5.0 35.0 1.0

V.Cecatiello, S.Pasqualato. Crystal Structures of Human JMJD2C Catalytic Domain Bound to Inhibitors To Be Published.