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Bromine in PDB 3zwx: Crystal Structure of Adp-Ribosyl Cyclase Complexed with 8- Bromo-Adp-Ribose

Enzymatic activity of Crystal Structure of Adp-Ribosyl Cyclase Complexed with 8- Bromo-Adp-Ribose

All present enzymatic activity of Crystal Structure of Adp-Ribosyl Cyclase Complexed with 8- Bromo-Adp-Ribose:
3.2.2.5;

Protein crystallography data

The structure of Crystal Structure of Adp-Ribosyl Cyclase Complexed with 8- Bromo-Adp-Ribose, PDB code: 3zwx was solved by M.Kotaka, R.Graeff, L.H.Zhang, H.C.Lee, Q.Hao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.73 / 2.60
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 60.682, 76.818, 140.333, 87.85, 89.25, 89.12
R / Rfree (%) 20.289 / 27.148

Other elements in 3zwx:

The structure of Crystal Structure of Adp-Ribosyl Cyclase Complexed with 8- Bromo-Adp-Ribose also contains other interesting chemical elements:

Chlorine (Cl) 4 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Adp-Ribosyl Cyclase Complexed with 8- Bromo-Adp-Ribose (pdb code 3zwx). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Crystal Structure of Adp-Ribosyl Cyclase Complexed with 8- Bromo-Adp-Ribose, PDB code: 3zwx:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 3zwx

Go back to Bromine Binding Sites List in 3zwx
Bromine binding site 1 out of 8 in the Crystal Structure of Adp-Ribosyl Cyclase Complexed with 8- Bromo-Adp-Ribose


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 Adp-Ribosyl Cyclase Complexed with 8- Bromo-Adp-Ribose within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1682

b:0.1
occ:1.00
BR1 A:AV11682 0.0 0.1 1.0
C8A A:AV11682 1.9 0.8 1.0
N7A A:AV11682 2.8 0.4 1.0
N9A A:AV11682 2.9 0.4 1.0
C1' A:AV11682 3.4 0.6 1.0
O A:HOH2025 3.8 47.9 1.0
C5A A:AV11682 4.0 0.0 1.0
C4A A:AV11682 4.0 0.6 1.0
CB A:TYR81 4.1 39.9 1.0
O4' A:AV11682 4.3 0.4 1.0
O A:HOH2026 4.5 54.0 1.0
C2' A:AV11682 4.6 0.5 1.0
O2' A:AV11682 4.6 0.9 1.0
CG A:TYR81 4.8 40.0 1.0

Bromine binding site 2 out of 8 in 3zwx

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Bromine binding site 2 out of 8 in the Crystal Structure of Adp-Ribosyl Cyclase Complexed with 8- Bromo-Adp-Ribose


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 Adp-Ribosyl Cyclase Complexed with 8- Bromo-Adp-Ribose within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1682

b:0.7
occ:1.00
BR1 B:AV11682 0.0 0.7 1.0
C8A B:AV11682 1.9 0.8 1.0
N7A B:AV11682 2.8 0.1 1.0
N9A B:AV11682 3.0 0.5 1.0
O4' B:AV11682 3.4 0.1 1.0
C1' B:AV11682 3.6 0.2 1.0
C5A B:AV11682 3.9 0.6 1.0
C4A B:AV11682 4.0 0.6 1.0
CB B:TYR81 4.3 42.2 1.0
CH2 B:TRP77 4.6 45.4 1.0
CZ3 B:TRP77 4.8 44.7 1.0
CD2 B:TYR81 4.8 40.9 1.0
C4' B:AV11682 4.8 0.2 1.0
CG B:TYR81 4.8 40.2 1.0

Bromine binding site 3 out of 8 in 3zwx

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Bromine binding site 3 out of 8 in the Crystal Structure of Adp-Ribosyl Cyclase Complexed with 8- Bromo-Adp-Ribose


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 Adp-Ribosyl Cyclase Complexed with 8- Bromo-Adp-Ribose within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br1682

b:0.5
occ:1.00
BR1 C:AV11682 0.0 0.5 1.0
C8A C:AV11682 1.9 0.5 1.0
N7A C:AV11682 2.9 0.0 1.0
N9A C:AV11682 2.9 0.1 1.0
C1' C:AV11682 3.4 0.9 1.0
C5A C:AV11682 4.0 0.5 1.0
CB C:TYR81 4.0 46.7 1.0
C4A C:AV11682 4.0 0.4 1.0
O4' C:AV11682 4.2 0.4 1.0
CG C:TYR81 4.5 44.3 1.0
C2' C:AV11682 4.7 0.9 1.0
O2' C:AV11682 4.8 0.1 1.0
CD2 C:TYR81 4.8 43.2 1.0
C4' C:AV11682 4.9 0.6 1.0

Bromine binding site 4 out of 8 in 3zwx

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Bromine binding site 4 out of 8 in the Crystal Structure of Adp-Ribosyl Cyclase Complexed with 8- Bromo-Adp-Ribose


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 Adp-Ribosyl Cyclase Complexed with 8- Bromo-Adp-Ribose within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br1682

b:0.9
occ:1.00
BR1 D:AV11682 0.0 0.9 1.0
C8A D:AV11682 1.9 0.1 1.0
N7A D:AV11682 2.9 0.5 1.0
N9A D:AV11682 3.0 0.7 1.0
O4' D:AV11682 3.4 1.0 1.0
C1' D:AV11682 3.5 0.6 1.0
C5A D:AV11682 4.0 0.2 1.0
C4A D:AV11682 4.0 0.1 1.0
CB D:TYR81 4.1 40.9 1.0
O D:HOH2023 4.5 40.8 1.0
CG D:TYR81 4.6 39.8 1.0
C4' D:AV11682 4.8 0.4 1.0
CD1 D:TYR81 4.9 40.3 1.0

Bromine binding site 5 out of 8 in 3zwx

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Bromine binding site 5 out of 8 in the Crystal Structure of Adp-Ribosyl Cyclase Complexed with 8- Bromo-Adp-Ribose


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of Adp-Ribosyl Cyclase Complexed with 8- Bromo-Adp-Ribose within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br1682

b:0.4
occ:1.00
BR1 E:AV11682 0.0 0.4 1.0
C8A E:AV11682 1.9 0.1 1.0
N7A E:AV11682 2.9 0.8 1.0
N9A E:AV11682 2.9 0.2 1.0
O4' E:AV11682 3.3 0.7 1.0
C1' E:AV11682 3.4 0.1 1.0
C5A E:AV11682 4.0 0.6 1.0
C4A E:AV11682 4.0 0.8 1.0
CB E:TYR81 4.5 42.9 1.0
C4' E:AV11682 4.7 0.4 1.0
C2' E:AV11682 4.8 0.6 1.0

Bromine binding site 6 out of 8 in 3zwx

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Bromine binding site 6 out of 8 in the Crystal Structure of Adp-Ribosyl Cyclase Complexed with 8- Bromo-Adp-Ribose


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of Adp-Ribosyl Cyclase Complexed with 8- Bromo-Adp-Ribose within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Br1682

b:0.0
occ:1.00
BR1 F:AV11682 0.0 0.0 1.0
C8A F:AV11682 1.9 0.8 1.0
N7A F:AV11682 2.9 0.5 1.0
N9A F:AV11682 2.9 0.7 1.0
C1' F:AV11682 3.3 0.9 1.0
C5A F:AV11682 4.0 0.3 1.0
C4A F:AV11682 4.0 0.8 1.0
O4' F:AV11682 4.2 0.2 1.0
CB F:TYR81 4.6 48.9 1.0
O2' F:AV11682 4.6 0.5 1.0
C2' F:AV11682 4.6 0.2 1.0
C4' F:AV11682 5.0 1.0 1.0

Bromine binding site 7 out of 8 in 3zwx

Go back to Bromine Binding Sites List in 3zwx
Bromine binding site 7 out of 8 in the Crystal Structure of Adp-Ribosyl Cyclase Complexed with 8- Bromo-Adp-Ribose


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Crystal Structure of Adp-Ribosyl Cyclase Complexed with 8- Bromo-Adp-Ribose within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Br1682

b:0.7
occ:1.00
BR1 G:AV11682 0.0 0.7 1.0
C8A G:AV11682 1.9 0.0 1.0
N7A G:AV11682 2.9 0.6 1.0
N9A G:AV11682 2.9 0.7 1.0
C1' G:AV11682 3.4 0.4 1.0
C5A G:AV11682 4.0 0.5 1.0
C4A G:AV11682 4.0 0.8 1.0
O4' G:AV11682 4.2 0.1 1.0
CB G:TYR81 4.4 42.9 1.0
C2' G:AV11682 4.6 0.8 1.0
O2' G:AV11682 4.7 0.2 1.0
CG G:TYR81 4.9 42.0 1.0
C4' G:AV11682 5.0 0.1 1.0

Bromine binding site 8 out of 8 in 3zwx

Go back to Bromine Binding Sites List in 3zwx
Bromine binding site 8 out of 8 in the Crystal Structure of Adp-Ribosyl Cyclase Complexed with 8- Bromo-Adp-Ribose


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Crystal Structure of Adp-Ribosyl Cyclase Complexed with 8- Bromo-Adp-Ribose within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Br1682

b:0.6
occ:1.00
BR1 H:AV11682 0.0 0.6 1.0
C8A H:AV11682 1.9 0.7 1.0
N7A H:AV11682 2.8 0.7 1.0
N9A H:AV11682 3.0 0.1 1.0
O4' H:AV11682 3.6 0.7 1.0
C1' H:AV11682 3.7 0.3 1.0
CB H:TYR81 3.8 47.8 1.0
C5A H:AV11682 3.9 0.2 1.0
C4A H:AV11682 4.0 0.9 1.0
CG H:TYR81 4.4 47.3 1.0
CD2 H:TYR81 4.9 46.9 1.0

Reference:

M.Kotaka, R.Graeff, Z.Chen, L.H.Zhang, H.C.Lee, Q.Hao. Structural Studies of Intermediates Along the Cyclization Pathway of Aplysia Adp-Ribosyl Cyclase. To Be Published.
Page generated: Sat Dec 12 02:17:05 2020

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