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Bromine in PDB 5hex: Crystal Structure of Human Hexokinase 2 with Cmpd 30, A 2-Amino-6- Benzenesulfonamide Glucosamine

Enzymatic activity of Crystal Structure of Human Hexokinase 2 with Cmpd 30, A 2-Amino-6- Benzenesulfonamide Glucosamine

All present enzymatic activity of Crystal Structure of Human Hexokinase 2 with Cmpd 30, A 2-Amino-6- Benzenesulfonamide Glucosamine:
2.7.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Hexokinase 2 with Cmpd 30, A 2-Amino-6- Benzenesulfonamide Glucosamine, PDB code: 5hex 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) 114.12 / 2.73
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 66.032, 154.893, 114.825, 90.00, 96.34, 90.00
R / Rfree (%) 19 / 25.2

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Human Hexokinase 2 with Cmpd 30, A 2-Amino-6- Benzenesulfonamide Glucosamine (pdb code 5hex). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of Human Hexokinase 2 with Cmpd 30, A 2-Amino-6- Benzenesulfonamide Glucosamine, PDB code: 5hex:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 5hex

Go back to Bromine Binding Sites List in 5hex
Bromine binding site 1 out of 4 in the Crystal Structure of Human Hexokinase 2 with Cmpd 30, A 2-Amino-6- Benzenesulfonamide Glucosamine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human Hexokinase 2 with Cmpd 30, A 2-Amino-6- Benzenesulfonamide Glucosamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1001

b:73.5
occ:1.00
 BR A:6041001 0.0 73.5 1.0
C8 A:6041001 1.9 46.6 1.0
C3 A:6041001 2.8 40.6 1.0
C4 A:6041001 2.9 38.3 1.0
O A:HOH1121 3.5 29.7 1.0
OE1 A:GLN291 3.6 29.5 1.0
CD A:LYS62 3.8 43.6 1.0
CB A:GLU260 3.8 24.4 1.0
CB A:ALA263 4.0 22.3 1.0
OE1 A:GLU260 4.1 30.7 1.0
C1 A:6041001 4.1 41.5 1.0
C6 A:6041001 4.1 33.3 1.0
CG A:GLU260 4.2 24.6 1.0
O A:GLU260 4.5 21.2 1.0
CD A:GLU260 4.5 31.3 1.0
CE A:LYS62 4.6 54.1 1.0
CG A:PRO157 4.6 35.6 1.0
C2 A:6041001 4.6 42.0 1.0
CD A:GLN291 4.7 27.6 1.0
CG A:LYS62 4.9 33.9 1.0

Bromine binding site 2 out of 4 in 5hex

Go back to Bromine Binding Sites List in 5hex
Bromine binding site 2 out of 4 in the Crystal Structure of Human Hexokinase 2 with Cmpd 30, A 2-Amino-6- Benzenesulfonamide Glucosamine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Human Hexokinase 2 with Cmpd 30, A 2-Amino-6- Benzenesulfonamide Glucosamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1002

b:0.0
occ:1.00
 BR A:6041002 0.0 0.0 1.0
C8 A:6041002 1.9 72.5 1.0
C4 A:6041002 2.8 61.5 1.0
C3 A:6041002 2.9 75.1 1.0
C6 A:6041002 4.1 64.6 1.0
NE2 A:GLN739 4.2 60.3 1.0
C1 A:6041002 4.2 65.8 1.0
C2 A:6041002 4.6 70.2 1.0
CG A:GLN739 4.7 53.3 1.0
CD A:LYS738 4.7 60.0 1.0
CD A:GLN739 4.7 57.9 1.0
NZ A:LYS738 4.8 65.4 1.0

Bromine binding site 3 out of 4 in 5hex

Go back to Bromine Binding Sites List in 5hex
Bromine binding site 3 out of 4 in the Crystal Structure of Human Hexokinase 2 with Cmpd 30, A 2-Amino-6- Benzenesulfonamide Glucosamine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Human Hexokinase 2 with Cmpd 30, A 2-Amino-6- Benzenesulfonamide Glucosamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1001

b:79.0
occ:1.00
 BR B:6041001 0.0 79.0 1.0
C8 B:6041001 1.9 49.9 1.0
C4 B:6041001 2.9 46.8 1.0
O B:HOH1122 3.7 22.3 1.0
CB B:GLU260 3.9 21.2 1.0
CD B:LYS62 4.1 43.2 1.0
OE1 B:GLN291 4.1 34.9 1.0
C6 B:6041001 4.2 36.5 1.0
OE1 B:GLU260 4.3 27.1 1.0
CG B:GLU260 4.3 22.4 1.0
CB B:ALA263 4.3 23.3 1.0
CG B:PRO157 4.4 32.4 1.0
CE B:LYS62 4.4 45.5 1.0
CD B:GLU260 4.6 27.3 1.0
O B:GLU260 4.7 18.8 1.0
NZ B:LYS62 4.8 50.2 1.0
CG B:LYS62 4.8 27.5 1.0
CD B:GLN291 4.9 35.0 1.0
NE2 B:GLN291 5.0 32.2 1.0

Bromine binding site 4 out of 4 in 5hex

Go back to Bromine Binding Sites List in 5hex
Bromine binding site 4 out of 4 in the Crystal Structure of Human Hexokinase 2 with Cmpd 30, A 2-Amino-6- Benzenesulfonamide Glucosamine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Human Hexokinase 2 with Cmpd 30, A 2-Amino-6- Benzenesulfonamide Glucosamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1002

b:0.9
occ:1.00
 BR B:6041002 0.0 0.9 1.0
C8 B:6041002 1.9 59.6 1.0
C4 B:6041002 2.8 51.8 1.0
C3 B:6041002 2.9 46.6 1.0
C6 B:6041002 4.1 35.7 1.0
C1 B:6041002 4.1 39.2 1.0
CG B:GLU708 4.2 36.5 1.0
CD B:GLU708 4.3 35.5 1.0
OE1 B:GLU708 4.6 30.9 1.0
C2 B:6041002 4.6 41.9 1.0
OE2 B:GLU708 4.6 36.4 1.0
CB B:GLU708 4.9 30.6 1.0

Reference:

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
Page generated: Wed Jul 10 23:48:29 2024

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