Chlorine in PDB 5hg1: Crystal Structure of Human Hexokinase 2 with Cmpd 1, A C-2-Substituted Glucosamine

All present enzymatic activity of Crystal Structure of Human Hexokinase 2 with Cmpd 1, A C-2-Substituted Glucosamine:
2.7.1.1;

The structure of Crystal Structure of Human Hexokinase 2 with Cmpd 1, A C-2-Substituted Glucosamine, PDB code: 5hg1 was solved by N.Campobasso, B.Zhao, A.Smallwood, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	71.50 / 2.76
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	165.120, 165.120, 126.478, 90.00, 90.00, 120.00
R / Rfree (%)	21.8 / 26.6

The binding sites of Chlorine atom in the Crystal Structure of Human Hexokinase 2 with Cmpd 1, A C-2-Substituted Glucosamine (pdb code 5hg1). 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 Hexokinase 2 with Cmpd 1, A C-2-Substituted Glucosamine, PDB code: 5hg1:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Human Hexokinase 2 with Cmpd 1, A C-2-Substituted Glucosamine


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 Hexokinase 2 with Cmpd 1, A C-2-Substituted Glucosamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:92.5 occ:1.00 CL1 A:62C1001 0.0 92.5 1.0 C16 A:62C1001 1.7 71.2 1.0 C17 A:62C1001 2.7 55.6 1.0 C15 A:62C1001 2.7 73.6 1.0 H171 A:62C1001 2.8 66.8 1.0 CL2 A:62C1001 3.1 0.8 1.0 CG A:ASN735 3.2 65.2 1.0 OD1 A:ASN735 3.4 72.0 1.0 CB A:ASN735 3.4 60.2 1.0 CD A:LYS618 3.5 66.9 1.0 ND2 A:ASN735 3.5 61.8 1.0 CG A:LYS738 3.6 64.1 1.0 CB A:LYS738 3.8 56.6 1.0 CE A:LYS618 3.8 76.8 1.0 C12 A:62C1001 4.0 59.1 1.0 C14 A:62C1001 4.0 65.8 1.0 CD A:LYS738 4.4 67.8 1.0 C13 A:62C1001 4.5 64.5 1.0 H141 A:62C1001 4.7 78.9 1.0 CG A:LYS618 4.7 68.1 1.0 CA A:ASN735 4.8 56.1 1.0 CB A:LYS618 5.0 56.3 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Human Hexokinase 2 with Cmpd 1, A C-2-Substituted Glucosamine


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 Hexokinase 2 with Cmpd 1, A C-2-Substituted Glucosamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:0.8 occ:1.00 CL2 A:62C1001 0.0 0.8 1.0 C15 A:62C1001 1.7 73.6 1.0 C14 A:62C1001 2.7 65.8 1.0 C16 A:62C1001 2.7 71.2 1.0 H141 A:62C1001 2.8 78.9 1.0 CL1 A:62C1001 3.1 92.5 1.0 CD A:LYS738 3.9 67.8 1.0 C13 A:62C1001 4.0 64.5 1.0 C17 A:62C1001 4.0 55.6 1.0 CE A:LYS738 4.1 68.3 1.0 CG A:LYS738 4.3 64.1 1.0 C12 A:62C1001 4.5 59.1 1.0 H131 A:62C1001 4.7 77.3 1.0 H171 A:62C1001 4.7 66.8 1.0 CB A:LYS738 4.9 56.6 1.0 CE A:LYS618 5.0 76.8 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Human Hexokinase 2 with Cmpd 1, A C-2-Substituted Glucosamine


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 Hexokinase 2 with Cmpd 1, A C-2-Substituted Glucosamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1002 b:0.5 occ:1.00 CL1 A:62C1002 0.0 0.5 1.0 C16 A:62C1002 1.7 0.4 1.0 C17 A:62C1002 2.7 98.9 1.0 C15 A:62C1002 2.7 0.1 1.0 H171 A:62C1002 2.8 0.6 1.0 CL2 A:62C1002 3.2 0.2 1.0 CG A:LYS290 3.3 68.1 1.0 CB A:LYS290 3.8 57.5 1.0 CD A:LYS290 3.9 79.8 1.0 CE A:LYS290 3.9 78.9 1.0 C12 A:62C1002 4.0 95.3 1.0 C14 A:62C1002 4.0 0.3 1.0 C13 A:62C1002 4.5 0.3 1.0 NZ A:LYS290 4.7 69.8 1.0 H141 A:62C1002 4.7 0.4 1.0 CB A:ASN287 5.0 52.1 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Human Hexokinase 2 with Cmpd 1, A C-2-Substituted Glucosamine


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 Hexokinase 2 with Cmpd 1, A C-2-Substituted Glucosamine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1002 b:0.2 occ:1.00 CL2 A:62C1002 0.0 0.2 1.0 C15 A:62C1002 1.7 0.1 1.0 C14 A:62C1002 2.7 0.3 1.0 C16 A:62C1002 2.7 0.4 1.0 H141 A:62C1002 2.8 0.4 1.0 CL1 A:62C1002 3.2 0.5 1.0 CE A:LYS290 3.9 78.9 1.0 C13 A:62C1002 4.0 0.3 1.0 C17 A:62C1002 4.0 98.9 1.0 CD A:LYS290 4.5 79.8 1.0 C12 A:62C1002 4.5 95.3 1.0 H131 A:62C1002 4.7 0.4 1.0 H171 A:62C1002 4.7 0.6 1.0

H.Lin, J.Zeng, R.Xie, M.J.Schulz, R.Tedesco, J.Qu, K.F.Erhard, J.F.Mack, K.Raha, A.R.Rendina, L.M.Szewczuk, P.M.Kratz, A.J.Jurewicz, T.Cecconie, S.Martens, P.J.Mcdevitt, J.D.Martin, S.B.Chen, Y.Jiang, L.Nickels, B.J.Schwartz, A.Smallwood, B.Zhao, N.Campobasso, Y.Qian, J.Briand, C.M.Rominger, C.Oleykowski, M.A.Hardwicke, J.I.Luengo. Discovery of A Novel 2,6-Disubstituted Glucosamine Series of Potent and Selective Hexokinase 2 Inhibitors. Acs Med.Chem.Lett. V. 7 217 2016.
ISSN: ISSN 1948-5875
PubMed: 26985301
DOI: 10.1021/ACSMEDCHEMLETT.5B00214