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Bromine in PDB 5n51: Crystal Structure of Human Pim-1 Kinase in Complex with A Consensus Peptide and Fragment Like Molecule 3,4-Dibromothiophene-2-Carboxylic Acid

Enzymatic activity of Crystal Structure of Human Pim-1 Kinase in Complex with A Consensus Peptide and Fragment Like Molecule 3,4-Dibromothiophene-2-Carboxylic Acid

All present enzymatic activity of Crystal Structure of Human Pim-1 Kinase in Complex with A Consensus Peptide and Fragment Like Molecule 3,4-Dibromothiophene-2-Carboxylic Acid:
2.7.11.1;

Protein crystallography data

The structure of Crystal Structure of Human Pim-1 Kinase in Complex with A Consensus Peptide and Fragment Like Molecule 3,4-Dibromothiophene-2-Carboxylic Acid, PDB code: 5n51 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 / 2.12
Space group P 65
Cell size a, b, c (Å), α, β, γ (°) 97.995, 97.995, 80.275, 90.00, 90.00, 120.00
R / Rfree (%) 18.1 / 20.7

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Human Pim-1 Kinase in Complex with A Consensus Peptide and Fragment Like Molecule 3,4-Dibromothiophene-2-Carboxylic Acid (pdb code 5n51). 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 Pim-1 Kinase in Complex with A Consensus Peptide and Fragment Like Molecule 3,4-Dibromothiophene-2-Carboxylic Acid, PDB code: 5n51:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in 5n51

Go back to Bromine Binding Sites List in 5n51
Bromine binding site 1 out of 4 in the Crystal Structure of Human Pim-1 Kinase in Complex with A Consensus Peptide and Fragment Like Molecule 3,4-Dibromothiophene-2-Carboxylic Acid


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 Consensus Peptide and Fragment Like Molecule 3,4-Dibromothiophene-2-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:53.6
occ:0.68
 BR1 A:8N8401 0.0 53.6 0.7
C1 A:8N8401 1.9 36.2 0.7
S A:8N8401 2.8 47.6 0.3
C A:8N8401 2.8 25.6 0.7
C2 A:8N8401 2.9 52.5 0.7
O A:GLU121 3.2 51.1 1.0
C A:8N8401 3.2 22.4 0.3
BR A:8N8401 3.4 79.1 0.7
CD1 A:ILE104 3.6 50.6 1.0
CB A:ALA65 3.7 30.4 1.0
CA A:ARG122 3.8 42.3 1.0
CD1 A:LEU174 3.9 47.7 1.0
CG1 A:ILE104 3.9 46.1 1.0
C A:GLU121 4.1 47.1 1.0
C3 A:8N8401 4.1 53.1 0.7
CD A:PRO123 4.1 47.2 1.0
CB A:ARG122 4.2 38.9 1.0
CB A:LEU120 4.3 34.6 1.0
S A:8N8401 4.3 50.9 0.7
N A:ARG122 4.4 41.2 1.0
C1 A:8N8401 4.5 33.0 0.3
C3 A:8N8401 4.5 49.8 0.3
CG A:ARG122 4.6 44.0 1.0
C A:LEU120 4.9 45.0 1.0
O A:LEU120 4.9 50.6 1.0
C A:ARG122 4.9 44.7 1.0
N A:PRO123 5.0 50.2 1.0
CA A:ALA65 5.0 40.9 1.0

Bromine binding site 2 out of 4 in 5n51

Go back to Bromine Binding Sites List in 5n51
Bromine binding site 2 out of 4 in the Crystal Structure of Human Pim-1 Kinase in Complex with A Consensus Peptide and Fragment Like Molecule 3,4-Dibromothiophene-2-Carboxylic Acid


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 Consensus Peptide and Fragment Like Molecule 3,4-Dibromothiophene-2-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:50.3
occ:0.32
 BR1 A:8N8401 0.0 50.3 0.3
C1 A:8N8401 1.9 33.0 0.3
C A:8N8401 2.8 22.4 0.3
C2 A:8N8401 2.8 49.2 0.3
O A:HOH512 2.9 34.7 1.0
N A:ASP186 3.2 28.5 1.0
BR A:8N8401 3.3 75.8 0.3
C A:8N8401 3.7 25.6 0.7
CA A:ASP186 3.8 31.2 1.0
CD1 A:LEU120 3.8 38.6 1.0
CB A:ILE185 4.0 40.0 1.0
CG2 A:ILE104 4.0 42.7 1.0
S A:8N8401 4.0 50.9 0.7
C3 A:8N8401 4.1 49.8 0.3
CD2 A:LEU120 4.1 28.1 1.0
C A:ILE185 4.2 36.6 1.0
CA A:ILE185 4.2 34.4 1.0
S A:8N8401 4.3 47.6 0.3
OE2 A:GLU89 4.4 32.2 1.0
NZ A:LYS67 4.5 29.9 1.0
CG A:LEU120 4.5 36.2 1.0
CD A:LYS67 4.7 36.6 1.0
CG2 A:ILE185 4.7 36.5 1.0
CB A:ASP186 4.7 42.5 1.0
N A:PHE187 4.9 36.5 1.0
CB A:ILE104 4.9 46.7 1.0
CG1 A:ILE104 4.9 46.1 1.0
C A:ASP186 4.9 36.6 1.0
CG1 A:ILE185 5.0 37.6 1.0

Bromine binding site 3 out of 4 in 5n51

Go back to Bromine Binding Sites List in 5n51
Bromine binding site 3 out of 4 in the Crystal Structure of Human Pim-1 Kinase in Complex with A Consensus Peptide and Fragment Like Molecule 3,4-Dibromothiophene-2-Carboxylic Acid


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 Pim-1 Kinase in Complex with A Consensus Peptide and Fragment Like Molecule 3,4-Dibromothiophene-2-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:79.1
occ:0.68
 BR A:8N8401 0.0 79.1 0.7
C2 A:8N8401 1.9 52.5 0.7
C1 A:8N8401 2.9 36.2 0.7
C3 A:8N8401 2.9 53.1 0.7
O1 A:8N8401 3.1 87.2 0.7
BR1 A:8N8401 3.4 53.6 0.7
S A:8N8401 3.5 47.6 0.3
C4 A:8N8401 3.5 75.7 0.7
O A:8N8401 3.5 76.4 0.3
CD1 A:LEU44 3.7 43.2 1.0
CD1 A:LEU174 3.8 47.7 1.0
C A:8N8401 4.1 25.6 0.7
CG A:ARG122 4.3 44.0 1.0
CD A:ARG122 4.4 47.0 1.0
S A:8N8401 4.4 50.9 0.7
C4 A:8N8401 4.5 72.4 0.3
CB A:ALA65 4.5 30.4 1.0
C3 A:8N8401 4.5 49.8 0.3
O A:8N8401 4.7 79.6 0.7
CD2 A:LEU174 4.8 42.4 1.0
CG1 A:VAL126 4.8 43.3 1.0
CB A:ARG122 4.9 38.9 1.0
CG A:LEU44 5.0 44.5 1.0
CG A:LEU174 5.0 40.9 1.0

Bromine binding site 4 out of 4 in 5n51

Go back to Bromine Binding Sites List in 5n51
Bromine binding site 4 out of 4 in the Crystal Structure of Human Pim-1 Kinase in Complex with A Consensus Peptide and Fragment Like Molecule 3,4-Dibromothiophene-2-Carboxylic Acid


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 Pim-1 Kinase in Complex with A Consensus Peptide and Fragment Like Molecule 3,4-Dibromothiophene-2-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:75.8
occ:0.32
 BR A:8N8401 0.0 75.8 0.3
C2 A:8N8401 1.9 49.2 0.3
C1 A:8N8401 2.8 33.0 0.3
C3 A:8N8401 2.9 49.8 0.3
S A:8N8401 3.0 50.9 0.7
O1 A:8N8401 3.0 83.9 0.3
NZ A:LYS67 3.3 29.9 1.0
BR1 A:8N8401 3.3 50.3 0.3
C4 A:8N8401 3.4 72.4 0.3
CD A:LYS67 3.7 36.6 1.0
CE A:LYS67 3.8 32.5 1.0
CB A:ASP186 3.9 42.5 1.0
CA A:ASP186 4.1 31.2 1.0
C A:8N8401 4.1 22.4 0.3
CG A:ASP186 4.1 48.8 1.0
C A:8N8401 4.2 25.6 0.7
N A:ASP186 4.2 28.5 1.0
OD2 A:ASP186 4.4 45.6 1.0
O A:8N8401 4.4 79.6 0.7
CG2 A:VAL52 4.4 38.4 1.0
S A:8N8401 4.4 47.6 0.3
C3 A:8N8401 4.6 53.1 0.7
OD1 A:ASP186 4.6 57.5 1.0
CD1 A:ILE185 4.7 44.4 1.0
O A:8N8401 4.7 76.4 0.3
O A:HOH512 5.0 34.7 1.0
CG A:LYS67 5.0 38.3 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 02:28:14 2020

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