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Bromine in PDB 3ffq: HCN2I 443-640 Apo-State

Protein crystallography data

The structure of HCN2I 443-640 Apo-State, PDB code: 3ffq was solved by N.B.Olivier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.40
Space group I 4
Cell size a, b, c (Å), α, β, γ (°) 95.285, 95.285, 123.555, 90.00, 90.00, 90.00
R / Rfree (%) 24.3 / 28.3

Bromine Binding Sites:

The binding sites of Bromine atom in the HCN2I 443-640 Apo-State (pdb code 3ffq). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 9 binding sites of Bromine where determined in the HCN2I 443-640 Apo-State, PDB code: 3ffq:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Bromine binding site 1 out of 9 in 3ffq

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Bromine binding site 1 out of 9 in the HCN2I 443-640 Apo-State


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of HCN2I 443-640 Apo-State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1

b:34.8
occ:0.50
 N A:CYS584 3.5 39.1 1.0
CA A:GLY581 3.8 32.2 1.0
N A:THR592 3.9 38.8 1.0
CB A:ILE583 3.9 37.9 1.0
CD A:ARG591 3.9 38.3 1.0
C A:GLY581 3.9 32.6 1.0
NH1 A:ARG591 4.0 40.5 1.0
OG1 A:THR592 4.0 40.5 1.0
CA A:ARG591 4.0 37.7 1.0
N A:ILE583 4.0 37.5 1.0
CB A:CYS584 4.0 41.1 1.0
SG A:CYS584 4.0 49.5 1.0
O A:GLY581 4.1 33.2 1.0
CA A:ILE583 4.2 37.9 1.0
C A:ILE583 4.4 38.9 1.0
CA A:CYS584 4.4 40.6 1.0
C A:ARG591 4.5 37.9 1.0
N A:GLU582 4.5 34.3 1.0
CG1 A:ILE583 4.6 36.1 1.0
CB A:ARG591 4.7 37.4 1.0
N A:GLY581 4.7 30.0 1.0
O A:ARG590 4.8 39.2 1.0
NE A:ARG591 4.8 38.9 1.0
CB A:THR592 4.9 39.7 1.0
CG2 A:ILE583 4.9 35.5 1.0
C A:GLU582 4.9 35.5 1.0
CZ A:ARG591 4.9 39.7 1.0
CG A:ARG591 4.9 37.2 1.0
CA A:THR592 4.9 39.7 1.0
CD1 A:ILE583 4.9 35.9 1.0

Bromine binding site 2 out of 9 in 3ffq

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Bromine binding site 2 out of 9 in the HCN2I 443-640 Apo-State


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of HCN2I 443-640 Apo-State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br2

b:48.2
occ:0.50
 O A:HOH66 2.7 49.2 1.0
CB A:PHE580 3.7 31.4 1.0
N A:GLY581 3.8 30.0 1.0
CA A:PHE580 4.0 31.9 1.0
OE1 A:GLU582 4.2 40.6 1.0
OE2 A:GLU582 4.4 40.0 1.0
C A:PHE580 4.4 31.4 1.0
CG1 A:VAL564 4.6 36.8 1.0
CD A:GLU582 4.7 41.2 1.0
CD1 A:ILE583 4.8 35.9 1.0
CA A:GLY581 4.8 32.2 1.0
CG2 A:VAL564 4.9 35.8 1.0
CD1 A:LEU574 5.0 33.3 1.0

Bromine binding site 3 out of 9 in 3ffq

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Bromine binding site 3 out of 9 in the HCN2I 443-640 Apo-State


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of HCN2I 443-640 Apo-State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br3

b:45.7
occ:0.50
 ND1 A:HIS479 3.4 42.1 1.0
CB A:TYR600 3.5 32.8 1.0
CD2 A:TYR600 3.7 34.7 1.0
CG A:ARG602 3.8 30.1 1.0
CG A:TYR600 3.9 34.3 1.0
CB A:HIS479 4.0 42.8 1.0
NH1 A:ARG602 4.1 34.4 1.0
CG A:HIS479 4.1 43.5 1.0
CG1 A:VAL537 4.1 30.4 1.0
CD A:ARG602 4.1 32.7 1.0
CE1 A:HIS479 4.5 41.9 1.0
O A:HIS479 4.6 43.6 1.0
C A:TYR600 4.6 33.6 1.0
CA A:TYR600 4.6 33.9 1.0
CE2 A:TYR600 4.7 33.5 1.0
CA A:HIS479 4.8 43.4 1.0
C A:HIS479 4.9 43.1 1.0
O A:TYR600 4.9 34.0 1.0
CG2 A:VAL537 4.9 33.2 1.0
N A:CYS601 4.9 33.6 1.0

Bromine binding site 4 out of 9 in 3ffq

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Bromine binding site 4 out of 9 in the HCN2I 443-640 Apo-State


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of HCN2I 443-640 Apo-State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br4

b:44.0
occ:0.50
 N A:MET620 3.4 34.6 1.0
C A:TYR618 3.6 31.4 1.0
CA A:TYR618 3.6 30.9 1.0
CB A:MET620 3.6 36.8 1.0
N A:PRO619 3.7 32.8 1.0
CD A:PRO619 3.8 32.8 1.0
CA A:MET620 3.9 35.9 1.0
CB A:TYR618 4.0 29.7 1.0
O A:TYR618 4.0 30.8 1.0
CG A:MET620 4.0 37.6 1.0
N A:MET621 4.1 35.6 1.0
CD1 A:TYR618 4.3 27.0 1.0
C A:PRO619 4.4 35.1 1.0
O A:HOH42 4.4 39.3 1.0
C A:MET620 4.4 35.9 1.0
CG A:MET621 4.5 33.3 1.0
CA A:PRO619 4.5 34.4 1.0
CG A:TYR618 4.6 29.6 1.0
N A:TYR618 4.9 31.5 1.0
CG A:PRO619 5.0 32.7 1.0

Bromine binding site 5 out of 9 in 3ffq

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Bromine binding site 5 out of 9 in the HCN2I 443-640 Apo-State


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of HCN2I 443-640 Apo-State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br5

b:26.7
occ:0.50
 N B:TYR600 3.4 33.7 1.0
N A:TYR600 3.5 34.2 1.0
CB A:THR599 3.6 35.1 1.0
CB B:THR599 3.6 34.6 1.0
CA A:THR599 3.8 35.0 1.0
CA B:THR599 3.8 34.7 1.0
CD1 B:TYR600 4.1 31.2 1.0
CD1 A:TYR600 4.1 33.2 1.0
C B:THR599 4.1 34.7 1.0
C A:THR599 4.1 35.2 1.0
CG2 A:THR599 4.2 32.8 1.0
CB B:TYR600 4.3 32.3 1.0
CG2 B:THR599 4.3 32.9 1.0
CG B:PRO540 4.4 29.8 1.0
CB A:TYR600 4.4 32.8 1.0
CA B:TYR600 4.4 33.2 1.0
CG A:PRO540 4.5 32.1 1.0
CA A:TYR600 4.5 33.9 1.0
CG B:TYR600 4.7 33.5 1.0
O B:HOH80 4.7 38.3 1.0
OG1 B:THR599 4.7 36.5 1.0
CG A:TYR600 4.7 34.3 1.0
OG1 A:THR599 4.8 35.9 1.0

Bromine binding site 6 out of 9 in 3ffq

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Bromine binding site 6 out of 9 in the HCN2I 443-640 Apo-State


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of HCN2I 443-640 Apo-State within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1

b:48.0
occ:0.50
 ND1 B:HIS479 3.3 36.9 1.0
CD2 B:TYR600 3.4 30.8 1.0
CB B:TYR600 3.5 32.3 1.0
CB B:HIS479 3.6 36.7 1.0
CG B:TYR600 3.7 33.5 1.0
CG B:HIS479 3.9 38.5 1.0
CG B:ARG602 3.9 30.5 1.0
CG1 B:VAL537 4.0 30.0 1.0
O B:HOH80 4.0 38.3 1.0
CD B:ARG602 4.3 32.6 1.0
CE2 B:TYR600 4.4 30.8 1.0
CE1 B:HIS479 4.4 39.5 1.0
NH1 B:ARG602 4.5 31.9 1.0
CA B:TYR600 4.6 33.2 1.0
CA B:HIS479 4.6 37.9 1.0
C B:TYR600 4.6 33.1 1.0
O B:HIS479 4.7 39.1 1.0
C B:HIS479 4.8 38.3 1.0
CG2 B:VAL537 4.8 33.9 1.0
CD1 B:TYR600 4.9 31.2 1.0
N B:CYS601 4.9 33.2 1.0
O B:TYR600 4.9 34.2 1.0

Bromine binding site 7 out of 9 in 3ffq

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Bromine binding site 7 out of 9 in the HCN2I 443-640 Apo-State


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of HCN2I 443-640 Apo-State within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br2

b:34.3
occ:0.50
 N B:CYS584 3.6 36.4 1.0
CA B:GLY581 3.7 30.6 1.0
NH1 B:ARG591 3.8 40.9 1.0
N B:THR592 3.9 38.2 1.0
CB B:ILE583 3.9 34.4 1.0
OG1 B:THR592 3.9 40.1 1.0
CD B:ARG591 3.9 33.6 1.0
C B:GLY581 3.9 31.1 1.0
SG B:CYS584 4.0 46.5 1.0
CB B:CYS584 4.0 37.9 1.0
N B:ILE583 4.1 34.9 1.0
O B:GLY581 4.1 32.8 1.0
CA B:ARG591 4.1 38.1 1.0
CA B:ILE583 4.3 34.8 1.0
CA B:CYS584 4.4 37.8 1.0
C B:ILE583 4.4 36.1 1.0
N B:GLU582 4.5 32.5 1.0
C B:ARG591 4.5 38.0 1.0
CG1 B:ILE583 4.6 33.6 1.0
N B:GLY581 4.6 29.4 1.0
CB B:ARG591 4.8 37.8 1.0
CB B:THR592 4.8 38.2 1.0
CZ B:ARG591 4.8 40.6 1.0
NE B:ARG591 4.8 37.0 1.0
CG2 B:ILE583 4.8 32.5 1.0
C B:GLU582 4.9 33.0 1.0
CA B:THR592 4.9 38.6 1.0
CG2 B:THR592 4.9 40.1 1.0
CD1 B:ILE583 4.9 30.7 1.0
CG B:ARG591 4.9 34.6 1.0
O B:ARG590 4.9 39.2 1.0

Bromine binding site 8 out of 9 in 3ffq

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Bromine binding site 8 out of 9 in the HCN2I 443-640 Apo-State


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of HCN2I 443-640 Apo-State within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br3

b:55.1
occ:0.50
 O B:HOH51 2.3 45.2 1.0
CB B:PHE580 3.6 30.9 1.0
N B:GLY581 3.8 29.4 1.0
CA B:PHE580 3.9 31.6 1.0
OE1 B:GLU582 4.3 38.0 1.0
OE2 B:GLU582 4.3 40.7 1.0
C B:PHE580 4.4 30.5 1.0
CG1 B:VAL564 4.6 36.0 1.0
CD B:GLU582 4.7 40.3 1.0
CA B:GLY581 4.8 30.6 1.0
CD1 B:ILE583 4.8 30.7 1.0
CG B:PHE580 4.9 29.6 1.0
CG2 B:VAL564 4.9 32.5 1.0
CD1 B:LEU574 4.9 29.4 1.0

Bromine binding site 9 out of 9 in 3ffq

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Bromine binding site 9 out of 9 in the HCN2I 443-640 Apo-State


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of HCN2I 443-640 Apo-State within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br4

b:44.4
occ:0.50
 N B:MET620 3.3 33.6 1.0
C B:TYR618 3.5 31.0 1.0
CA B:TYR618 3.5 31.2 1.0
CB B:MET620 3.6 35.6 1.0
N B:PRO619 3.7 32.1 1.0
CD B:PRO619 3.8 32.6 1.0
CB B:TYR618 3.9 30.8 1.0
CA B:MET620 3.9 35.0 1.0
O B:TYR618 3.9 30.1 1.0
N B:MET621 4.0 34.9 1.0
CG B:MET620 4.1 36.6 1.0
O B:HOH18 4.2 39.5 1.0
C B:PRO619 4.3 34.2 1.0
C B:MET620 4.3 35.2 1.0
CD1 B:TYR618 4.3 32.3 1.0
CG B:MET621 4.4 34.5 1.0
CA B:PRO619 4.5 33.4 1.0
CG B:TYR618 4.6 32.4 1.0
N B:TYR618 4.9 31.5 1.0
CB B:MET621 4.9 34.8 1.0
CG B:PRO619 5.0 32.7 1.0
CB B:PRO619 5.0 32.3 1.0

Reference:

J.W.Taraska, M.C.Puljung, N.B.Olivier, G.E.Flynn, W.N.Zagotta. Mapping the Structure and Conformational Movements of Proteins with Transition Metal Ion Fret. Nat.Methods V. 6 532 2009.
ISSN: ISSN 1548-7091
PubMed: 19525958
DOI: 10.1038/NMETH.1341
Page generated: Wed Jul 10 19:30:42 2024

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