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Bromine in PDB 3njo: X-Ray Crystal Structure of the PYR1-Pyrabactin A Complex

Protein crystallography data

The structure of X-Ray Crystal Structure of the PYR1-Pyrabactin A Complex, PDB code: 3njo was solved by E.S.Burgie, C.A.Bingman, G.N.Phillips Jr., F.C.Peterson, B.F.Volkman, S.R.Cutler, D.R.Jensen, Center For Eukaryotic Structural Genomics(Cesg), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.05 / 2.47
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 60.307, 60.307, 527.599, 90.00, 90.00, 120.00
R / Rfree (%) 22.2 / 26.5

Other elements in 3njo:

The structure of X-Ray Crystal Structure of the PYR1-Pyrabactin A Complex also contains other interesting chemical elements:

Chlorine (Cl) 1 atom
Sodium (Na) 1 atom

Bromine Binding Sites:

The binding sites of Bromine atom in the X-Ray Crystal Structure of the PYR1-Pyrabactin A Complex (pdb code 3njo). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 3 binding sites of Bromine where determined in the X-Ray Crystal Structure of the PYR1-Pyrabactin A Complex, PDB code: 3njo:
Jump to Bromine binding site number: 1; 2; 3;

Bromine binding site 1 out of 3 in 3njo

Go back to Bromine Binding Sites List in 3njo
Bromine binding site 1 out of 3 in the X-Ray Crystal Structure of the PYR1-Pyrabactin A Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of X-Ray Crystal Structure of the PYR1-Pyrabactin A Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br300

b:73.1
occ:0.25
BR A:PYV300 0.0 73.1 0.2
C1 A:PYV300 1.9 55.5 0.5
C2 A:PYV300 2.7 55.0 0.5
C10 A:PYV300 2.8 54.5 0.2
C10 A:PYV300 2.8 54.5 0.2
C6 A:PYV300 2.9 55.9 0.5
CD2 A:PHE61 3.5 40.2 1.0
CD1 A:LEU87 3.6 52.1 1.0
CZ A:PHE159 3.9 48.1 1.0
C3 A:PYV300 4.0 55.9 0.5
CG2 A:VAL163 4.0 39.0 1.0
CE2 A:PHE159 4.1 53.2 1.0
C5 A:PYV300 4.1 56.6 0.5
CB A:PHE61 4.1 42.5 1.0
CG A:PHE61 4.2 40.1 1.0
C9 A:PYV300 4.2 55.8 0.5
CE2 A:PHE61 4.3 35.5 1.0
O A:HOH216 4.3 22.7 0.5
CG1 A:VAL163 4.4 35.9 1.0
C4 A:PYV300 4.5 56.2 0.2
C4 A:PYV300 4.5 56.2 0.2
CG1 A:VAL83 4.6 66.7 1.0
CG A:LEU87 4.7 55.2 1.0
CB A:VAL163 4.9 35.9 1.0
O A:HIS60 4.9 45.8 1.0
CE1 A:PHE159 4.9 46.9 1.0

Bromine binding site 2 out of 3 in 3njo

Go back to Bromine Binding Sites List in 3njo
Bromine binding site 2 out of 3 in the X-Ray Crystal Structure of the PYR1-Pyrabactin A Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of X-Ray Crystal Structure of the PYR1-Pyrabactin A Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br300

b:73.2
occ:0.40
BR C:PYV300 0.0 73.2 0.4
BR C:PYV300 0.0 0.4 0.0
C1 C:PYV300 1.8 66.6 0.4
C1 C:PYV300 1.8 66.6 0.4
C2 C:PYV300 2.6 67.0 0.4
C2 C:PYV300 2.6 67.0 0.4
C10 C:PYV300 2.7 67.5 0.4
C10 C:PYV300 2.7 67.5 0.4
C6 C:PYV300 2.8 65.4 0.4
C6 C:PYV300 2.8 65.4 0.4
CD1 C:LEU87 3.2 75.7 1.0
CZ C:PHE159 3.2 56.8 1.0
C3 C:PYV300 3.9 67.0 0.4
C3 C:PYV300 3.9 67.0 0.4
CD2 C:LEU87 3.9 67.4 1.0
CE2 C:PHE159 4.0 57.8 1.0
C5 C:PYV300 4.0 64.3 0.4
C5 C:PYV300 4.0 64.3 0.4
C9 C:PYV300 4.1 69.1 0.4
C9 C:PYV300 4.1 69.2 0.4
CE1 C:PHE159 4.1 56.0 1.0
CG C:LEU87 4.1 70.2 1.0
CG1 C:VAL83 4.2 58.5 1.0
C4 C:PYV300 4.4 65.6 0.4
C4 C:PYV300 4.4 65.6 0.4
CB C:PHE61 4.6 48.3 1.0
CD2 C:PHE61 4.7 55.5 1.0
CB C:LEU87 4.7 68.8 1.0
CG2 C:VAL163 4.7 28.5 1.0
CG C:PHE61 4.8 54.4 1.0
CB C:VAL83 4.9 64.6 1.0
C7 C:PYV300 4.9 68.7 0.4
C7 C:PYV300 4.9 68.7 0.4
C8 C:PYV300 5.0 69.7 0.4
C8 C:PYV300 5.0 69.7 0.4

Bromine binding site 3 out of 3 in 3njo

Go back to Bromine Binding Sites List in 3njo
Bromine binding site 3 out of 3 in the X-Ray Crystal Structure of the PYR1-Pyrabactin A Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of X-Ray Crystal Structure of the PYR1-Pyrabactin A Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br300

b:0.4
occ:0.00
BR C:PYV300 0.0 73.2 0.4
BR C:PYV300 0.0 0.4 0.0
C1 C:PYV300 1.8 66.6 0.4
C1 C:PYV300 1.8 66.6 0.4
C2 C:PYV300 2.6 67.0 0.4
C2 C:PYV300 2.6 67.0 0.4
C10 C:PYV300 2.7 67.5 0.4
C10 C:PYV300 2.7 67.5 0.4
C6 C:PYV300 2.8 65.4 0.4
C6 C:PYV300 2.8 65.4 0.4
CD1 C:LEU87 3.2 75.7 1.0
CZ C:PHE159 3.2 56.8 1.0
C3 C:PYV300 3.9 67.0 0.4
C3 C:PYV300 3.9 67.0 0.4
CD2 C:LEU87 3.9 67.4 1.0
CE2 C:PHE159 4.0 57.8 1.0
C5 C:PYV300 4.0 64.3 0.4
C5 C:PYV300 4.0 64.3 0.4
C9 C:PYV300 4.1 69.1 0.4
C9 C:PYV300 4.1 69.2 0.4
CE1 C:PHE159 4.1 56.0 1.0
CG C:LEU87 4.1 70.2 1.0
CG1 C:VAL83 4.2 58.5 1.0
C4 C:PYV300 4.4 65.6 0.4
C4 C:PYV300 4.4 65.6 0.4
CB C:PHE61 4.6 48.3 1.0
CD2 C:PHE61 4.7 55.5 1.0
CB C:LEU87 4.7 68.8 1.0
CG2 C:VAL163 4.7 28.5 1.0
CG C:PHE61 4.8 54.4 1.0
CB C:VAL83 4.9 64.6 1.0
C7 C:PYV300 4.9 68.7 0.4
C7 C:PYV300 4.9 68.7 0.4
C8 C:PYV300 5.0 69.7 0.4
C8 C:PYV300 5.0 69.7 0.4

Reference:

F.C.Peterson, E.S.Burgie, S.Y.Park, D.R.Jensen, J.J.Weiner, C.A.Bingman, C.E.Chang, S.R.Cutler, G.N.Phillips, B.F.Volkman. Structural Basis For Selective Activation of Aba Receptors. Nat.Struct.Mol.Biol. V. 17 1109 2010.
ISSN: ISSN 1545-9993
PubMed: 20729860
DOI: 10.1038/NSMB.1898
Page generated: Wed Jul 10 20:02:05 2024

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