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Bromine in PDB 4tpy: High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density

Enzymatic activity of High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density

All present enzymatic activity of High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density:
3.4.21.4;

Protein crystallography data

The structure of High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density, PDB code: 4tpy was solved by E.Teplitsky, K.Joshi, J.D.Mullen, A.S.Soares, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.95 / 1.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 53.677, 58.443, 66.670, 90.00, 90.00, 90.00
R / Rfree (%) 14.2 / 17.2

Other elements in 4tpy:

The structure of High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density also contains other interesting chemical elements:

Calcium (Ca) 1 atom
Sodium (Na) 6 atoms

Bromine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 26;

Binding sites:

The binding sites of Bromine atom in the High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density (pdb code 4tpy). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 26 binding sites of Bromine where determined in the High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density, PDB code: 4tpy:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 26 in 4tpy

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Bromine binding site 1 out of 26 in the High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br308

b:22.2
occ:0.70
 ND2 A:ASN79 3.4 13.0 1.0
ND2 A:ASN77 3.5 13.8 1.0
O A:HOH745 3.6 50.6 1.0
CB A:ASN79 4.0 9.7 1.0
OD1 A:ASN77 4.0 10.0 1.0
O A:HOH424 4.0 30.7 0.5
CG A:ASN79 4.2 10.2 1.0
CG A:ASN77 4.2 10.8 1.0
O A:HOH680 4.5 38.5 1.0
C1 A:EDO342 4.5 16.5 1.0
O A:HOH507 4.9 25.2 1.0

Bromine binding site 2 out of 26 in 4tpy

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Bromine binding site 2 out of 26 in the High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br309

b:21.5
occ:0.70
 O A:HOH574 3.2 40.7 1.0
OG A:SER75 3.3 14.3 1.0
O A:PRO74 3.7 8.9 1.0
O A:HOH579 4.0 40.3 1.0
C A:PRO74 4.0 8.6 1.0
CA A:SER75 4.0 8.1 1.0
CB A:SER75 4.1 10.2 1.0
N A:SER75 4.2 8.0 1.0
CB A:PRO74 4.4 10.1 1.0
CA A:PRO74 4.8 8.0 1.0

Bromine binding site 3 out of 26 in 4tpy

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Bromine binding site 3 out of 26 in the High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br310

b:14.8
occ:0.40
 N A:ALA93 3.3 12.3 1.0
O A:HOH431 3.4 26.2 1.0
CA A:SER92 3.8 13.0 0.5
CB A:ALA93 3.9 14.6 1.0
O A:HOH456 3.9 27.8 0.5
CA A:SER92 3.9 13.3 0.5
CB A:SER92 3.9 15.3 0.5
O A:HOH728 4.0 40.5 1.0
C A:SER92 4.0 12.9 0.5
C A:SER92 4.0 13.0 0.5
CA A:ALA93 4.2 12.5 1.0
CB A:SER92 4.5 15.5 0.5
NE2 A:GLN33 4.8 13.8 0.5
O A:LYS91 4.9 14.6 0.5

Bromine binding site 4 out of 26 in 4tpy

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Bromine binding site 4 out of 26 in the High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br311

b:15.7
occ:0.30
 O A:HOH545 3.2 40.7 1.0
N A:CYS109 3.6 12.9 1.0
CB A:SER108 3.7 16.2 1.0
SG A:CYS109 3.9 15.9 1.0
CA A:SER108 3.9 14.8 1.0
O A:HOH430 4.0 23.6 0.5
CB A:CYS109 4.2 14.4 1.0
C A:SER108 4.3 13.5 1.0
O A:HOH572 4.5 52.7 1.0
CA A:CYS109 4.5 13.2 1.0
O A:HOH699 4.7 36.6 1.0
OG A:SER108 4.9 19.0 1.0
O A:HOH734 5.0 25.4 0.5

Bromine binding site 5 out of 26 in 4tpy

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Bromine binding site 5 out of 26 in the High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br312

b:25.2
occ:0.65
 O A:HOH617 3.2 15.3 1.0
N A:GLY154 3.4 12.4 1.0
O A:HOH531 3.8 48.1 1.0
CE A:LYS149 3.8 26.1 0.5
NZ A:LYS149 3.9 29.8 0.5
CA A:GLY154 4.1 13.8 1.0
CA A:PRO153 4.2 12.9 1.0
CB A:LYS149 4.3 13.8 0.5
O A:LYS149 4.3 15.1 0.5
CB A:LYS149 4.3 16.3 0.5
C A:PRO153 4.3 11.7 1.0
CG A:LYS149 4.5 14.8 0.5
CD A:LYS149 4.5 18.3 0.5
O A:HOH768 4.6 40.2 0.5
O A:LYS149 4.7 13.8 0.5
O A:HOH758 4.8 43.2 1.0
CA A:LYS149 4.9 12.8 0.5
C A:LYS149 4.9 14.4 0.5
CG A:LYS149 4.9 17.8 0.5
CA A:LYS149 4.9 14.4 0.5
CB A:PRO153 5.0 15.6 1.0
CD A:LYS149 5.0 23.3 0.5

Bromine binding site 6 out of 26 in 4tpy

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Bromine binding site 6 out of 26 in the High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br313

b:24.3
occ:0.65
 N A:SER214 3.4 9.8 1.0
O A:HOH734 3.4 25.4 0.5
OG A:SER214 3.5 12.2 0.3
N A:VAL213 3.6 8.5 1.0
O A:HOH616 3.6 14.6 1.0
OG A:SER214 3.6 13.2 0.3
O A:ASN211 3.6 12.8 1.0
O A:CYS210 3.6 12.6 1.0
CB A:SER214 3.8 12.0 0.4
CB A:SER214 3.8 11.3 0.3
C A:ASN211 3.9 10.4 1.0
CB A:SER214 3.9 12.0 0.3
CA A:VAL213 4.2 9.2 1.0
N A:TYR212 4.2 7.8 1.0
CB A:VAL213 4.2 11.0 1.0
CA A:SER214 4.2 11.0 1.0
C A:VAL213 4.3 8.4 1.0
O A:HOH682 4.3 37.0 1.0
C A:TYR212 4.3 9.0 1.0
CA A:ASN211 4.5 9.6 1.0
CA A:TYR212 4.6 8.8 1.0
O A:HOH657 4.7 31.5 1.0
C A:CYS210 4.7 11.9 1.0

Bromine binding site 7 out of 26 in 4tpy

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Bromine binding site 7 out of 26 in the High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br314

b:15.0
occ:0.30
 BR A:BR315 1.3 18.5 0.3
O A:HOH727 1.8 36.8 1.0
O A:HOH774 3.1 34.2 0.5
N A:SER66 3.6 10.6 1.0
OG A:SER92 3.6 18.2 0.5
OG A:SER92 3.6 16.2 0.5
CG2 A:ILE65 3.8 11.5 1.0
CB A:LYS91 3.9 11.1 0.5
CB A:LYS91 3.9 13.7 0.5
CA A:ILE65 4.0 9.0 1.0
CB A:SER92 4.2 15.5 0.5
C A:ILE65 4.3 8.9 1.0
CB A:SER66 4.3 18.0 1.0
N A:SER92 4.4 11.8 0.5
N A:SER92 4.4 12.2 0.5
CB A:ILE65 4.5 9.3 1.0
OG A:SER66 4.5 24.4 1.0
CD A:LYS91 4.5 21.4 0.5
CD A:LYS91 4.5 15.5 0.5
CG A:LYS91 4.5 17.1 0.5
CA A:SER66 4.5 11.5 1.0
O A:HOH633 4.5 25.0 1.0
O A:SER66 4.6 11.4 1.0
CG A:LYS91 4.7 12.9 0.5
O A:HOH761 4.7 40.5 1.0
O A:HOH520 4.7 32.2 0.5
CB A:SER92 4.7 15.3 0.5
C A:LYS91 4.8 12.0 0.5
C A:LYS91 4.8 12.9 0.5
O A:PHE64 4.8 11.8 1.0
CA A:LYS91 4.8 11.0 0.5
CA A:LYS91 4.9 12.3 0.5
CG1 A:ILE65 5.0 10.8 1.0

Bromine binding site 8 out of 26 in 4tpy

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Bromine binding site 8 out of 26 in the High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br315

b:18.5
occ:0.30
 BR A:BR314 1.3 15.0 0.3
O A:HOH727 3.0 36.8 1.0
N A:SER66 3.2 10.6 1.0
O A:HOH633 3.3 25.0 1.0
OG A:SER66 3.4 24.4 1.0
CB A:SER66 3.6 18.0 1.0
O A:HOH761 3.7 40.5 1.0
O A:HOH774 4.0 34.2 0.5
CA A:SER66 4.0 11.5 1.0
CA A:ILE65 4.0 9.0 1.0
C A:ILE65 4.1 8.9 1.0
O A:HOH672 4.1 35.7 1.0
CD A:LYS91 4.4 15.5 0.5
CG2 A:ILE65 4.5 11.5 1.0
CB A:LYS91 4.5 11.1 0.5
CB A:LYS91 4.6 13.7 0.5
CD A:LYS91 4.6 21.4 0.5
O A:PHE64 4.6 11.8 1.0
O A:SER66 4.8 11.4 1.0
CB A:ILE65 4.9 9.3 1.0
OG A:SER92 4.9 18.2 0.5
C A:SER66 4.9 10.6 1.0
OG A:SER92 4.9 16.2 0.5
CG A:LYS91 4.9 12.9 0.5

Bromine binding site 9 out of 26 in 4tpy

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Bromine binding site 9 out of 26 in the High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br316

b:20.6
occ:0.60
 O A:HOH469 3.1 25.3 1.0
BR A:BR325 3.3 36.5 0.4
CA A:GLY185 3.9 13.8 1.0
CD1 A:ILE103 4.1 13.5 1.0
CG1 A:VAL182 4.1 9.3 1.0
CE2 A:TYR14 4.3 8.6 1.0
O A:HOH442 4.4 37.1 0.5
O A:HOH587 4.4 35.7 1.0
N A:GLY185 4.5 14.3 1.0
C A:GLY185 4.7 11.3 1.0
O A:HOH498 4.8 39.6 1.0
O A:HOH465 4.9 30.4 1.0
OH A:TYR14 4.9 8.4 1.0
O A:GLY185 4.9 13.7 1.0

Bromine binding site 10 out of 26 in 4tpy

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Bromine binding site 10 out of 26 in the High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br317

b:20.4
occ:0.55
 O A:HOH616 3.2 14.6 1.0
NE2 A:HIS73 3.3 8.9 1.0
CB A:TRP215 3.8 8.2 1.0
CE1 A:HIS73 4.0 8.0 1.0
CD1 A:TYR212 4.0 8.8 1.0
O A:HOH571 4.1 23.2 0.5
O A:HOH711 4.3 35.6 1.0
O A:ASN211 4.3 12.8 1.0
O A:HOH687 4.3 36.3 1.0
CE1 A:TYR212 4.4 8.4 1.0
CD2 A:HIS73 4.4 8.0 1.0
CG A:TRP215 4.4 7.8 1.0
CA A:TYR212 4.8 8.8 1.0
O A:HOH674 4.9 27.8 1.0
CA A:TRP215 4.9 8.6 1.0
CD1 A:TRP215 4.9 8.8 1.0

Reference:

E.Teplitsky, K.Joshi, J.D.Mullen, A.S.Soares. High Throughput Screening Using Acoustic Droplet Ejection to Combine Protein Crystals and Chemical Libraries on Crystallization Plates at High Density To Be Published.
Page generated: Wed Jul 10 22:37:12 2024

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