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Bromine in PDB 5n4x: Crystal Structure of Human Pim-1 Kinase in Complex with A Consensuspeptide and Fragment Like Molekule 4,5-Dibromothiophene-2- Carbohydrazide

Enzymatic activity of Crystal Structure of Human Pim-1 Kinase in Complex with A Consensuspeptide and Fragment Like Molekule 4,5-Dibromothiophene-2- Carbohydrazide

All present enzymatic activity of Crystal Structure of Human Pim-1 Kinase in Complex with A Consensuspeptide and Fragment Like Molekule 4,5-Dibromothiophene-2- Carbohydrazide:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Human Pim-1 Kinase in Complex with A Consensuspeptide and Fragment Like Molekule 4,5-Dibromothiophene-2- Carbohydrazide, PDB code: 5n4x was solved by C.Siefker, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.00 / 2.20
Space group P 65
Cell size a, b, c (Å), α, β, γ (°) 98.008, 98.008, 80.866, 90.00, 90.00, 120.00
R / Rfree (%) 17.7 / 21.5

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Human Pim-1 Kinase in Complex with A Consensuspeptide and Fragment Like Molekule 4,5-Dibromothiophene-2- Carbohydrazide (pdb code 5n4x). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Human Pim-1 Kinase in Complex with A Consensuspeptide and Fragment Like Molekule 4,5-Dibromothiophene-2- Carbohydrazide, PDB code: 5n4x:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 5n4x

Go back to Bromine Binding Sites List in 5n4x
Bromine binding site 1 out of 2 in the Crystal Structure of Human Pim-1 Kinase in Complex with A Consensuspeptide and Fragment Like Molekule 4,5-Dibromothiophene-2- Carbohydrazide


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 Pim-1 Kinase in Complex with A Consensuspeptide and Fragment Like Molekule 4,5-Dibromothiophene-2- Carbohydrazide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:62.1
occ:0.69
 BR1 A:8MT401 0.0 62.1 0.7
C4 A:8MT401 1.9 40.8 0.7
C3 A:8MT401 3.0 35.2 0.7
S A:8MT401 3.1 33.1 0.7
BR A:8MT401 3.7 42.8 0.7
CD1 A:LEU44 3.7 39.6 1.0
CD1 A:LEU174 3.8 30.9 1.0
C2 A:8MT401 4.2 30.4 0.7
CG A:ARG122 4.2 42.0 1.0
CD A:ARG122 4.2 41.6 1.0
C1 A:8MT401 4.3 28.6 0.7
CG1 A:VAL126 4.3 40.8 1.0
CB A:ALA65 4.7 34.8 1.0
CB A:ARG122 4.9 42.4 1.0

Bromine binding site 2 out of 2 in 5n4x

Go back to Bromine Binding Sites List in 5n4x
Bromine binding site 2 out of 2 in the Crystal Structure of Human Pim-1 Kinase in Complex with A Consensuspeptide and Fragment Like Molekule 4,5-Dibromothiophene-2- Carbohydrazide


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 Pim-1 Kinase in Complex with A Consensuspeptide and Fragment Like Molekule 4,5-Dibromothiophene-2- Carbohydrazide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:42.8
occ:0.69
 BR A:8MT401 0.0 42.8 0.7
C3 A:8MT401 1.9 35.2 0.7
C2 A:8MT401 2.8 30.4 0.7
O A:GLU121 2.8 42.5 1.0
C4 A:8MT401 2.9 40.8 0.7
CA A:ARG122 3.4 43.0 1.0
C A:GLU121 3.6 41.8 1.0
BR1 A:8MT401 3.7 62.1 0.7
CB A:ALA65 3.7 34.8 1.0
CB A:ARG122 3.8 42.4 1.0
CD A:PRO123 3.9 44.1 1.0
N A:ARG122 3.9 42.9 1.0
CG2 A:ILE104 3.9 33.3 1.0
CD1 A:ILE104 4.0 34.3 1.0
C1 A:8MT401 4.0 28.6 0.7
CD1 A:LEU174 4.2 30.9 1.0
CG A:ARG122 4.3 42.0 1.0
S A:8MT401 4.4 33.1 0.7
CG1 A:ILE104 4.4 32.8 1.0
CB A:LEU120 4.5 35.1 1.0
C A:ARG122 4.6 44.0 1.0
O A:LEU120 4.6 39.4 1.0
N A:PRO123 4.6 44.2 1.0
C A:LEU120 4.7 38.7 1.0
N A:GLU121 4.7 41.7 1.0
N A:ALA65 4.8 36.6 1.0
CA A:GLU121 4.8 44.3 1.0
CB A:ILE104 4.9 33.0 1.0
CA A:ALA65 4.9 36.3 1.0

Reference:

C.Siefker, A.Heine, K.Hardes, A.Steinmetzer, G.Klebe. A Crystallographic Fragment Study with Human Pim-1 Kinase To Be Published.
Page generated: Sat Dec 12 02:28:13 2020

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