Bromine in PDB 2qfe: Distal C2-Like Domain of Human Calpain-7

The structure of Distal C2-Like Domain of Human Calpain-7, PDB code: 2qfe was solved by J.R.Walker, D.Cuerrier, R.Ravulapalli, J.Weigelt, C.H.Arrowsmith, A.M.Edwards, A.Bochkarev, S.Dhe-Paganon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.99 / 1.45
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	57.513, 57.513, 88.676, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 21.5

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Bromine atom in the Distal C2-Like Domain of Human Calpain-7 (pdb code 2qfe). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 18 binding sites of Bromine where determined in the Distal C2-Like Domain of Human Calpain-7, PDB code: 2qfe:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 18 in the Distal C2-Like Domain of Human Calpain-7


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Distal C2-Like Domain of Human Calpain-7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:13.7 occ:0.70 O A:HOH94 3.3 11.8 0.5 ND2 A:ASN783 3.4 11.8 1.0 CB A:ASN783 3.8 11.7 1.0 CG1 A:VAL744 4.0 13.4 1.0 CB A:VAL744 4.1 10.8 1.0 CG A:ASN783 4.1 11.3 1.0 CG2 A:VAL744 4.2 14.6 1.0 CD1 A:ILE785 4.4 16.1 1.0 O A:HOH92 5.0 21.4 1.0

Bromine binding site 2 out of 18 in the Distal C2-Like Domain of Human Calpain-7


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Distal C2-Like Domain of Human Calpain-7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br2 b:16.2 occ:0.50 O A:HOH38 3.2 18.4 1.0 CD A:ARG766 3.7 16.5 1.0 CD2 A:TYR771 3.8 11.3 1.0 CE2 A:TYR771 3.8 11.8 1.0 CD2 A:PHE769 3.9 11.0 1.0 CE2 A:PHE769 4.0 11.0 1.0 NE A:ARG766 4.0 17.3 1.0 NH2 A:ARG766 4.4 25.2 1.0 CZ A:ARG766 4.4 22.6 1.0 O A:PHE769 4.6 10.9 1.0 CA A:CYS770 4.6 10.4 1.0 N A:TYR771 5.0 9.5 1.0

Bromine binding site 3 out of 18 in the Distal C2-Like Domain of Human Calpain-7


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Distal C2-Like Domain of Human Calpain-7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br3 b:15.9 occ:0.30 NE A:ARG732 3.3 13.8 1.0 O A:HOH56 3.5 23.3 1.0 CD A:ARG732 3.8 13.1 1.0 CB A:PHE769 3.8 11.1 1.0 CG A:ARG732 3.9 12.2 1.0 CD1 A:PHE769 3.9 10.8 1.0 CG A:PHE769 4.1 10.9 1.0 CZ A:ARG732 4.2 14.9 1.0 O A:HOH67 4.4 18.2 1.0 NH2 A:ARG732 4.5 16.8 1.0 O A:GLY768 4.8 13.8 1.0 CE1 A:PHE769 4.9 10.2 1.0 CA A:PHE769 4.9 10.9 1.0 CB A:ARG732 5.0 12.2 1.0

Bromine binding site 4 out of 18 in the Distal C2-Like Domain of Human Calpain-7


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Distal C2-Like Domain of Human Calpain-7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br4 b:15.0 occ:0.40 NH1 A:ARG691 3.4 13.3 1.0 CD2 A:PHE798 3.5 13.9 1.0 NH2 A:ARG691 3.5 12.5 1.0 CD A:ARG732 3.7 13.1 1.0 CE2 A:PHE798 3.7 16.6 1.0 CZ A:ARG691 3.9 12.6 1.0 NE A:ARG732 4.5 13.8 1.0 CD1 A:LEU679 4.5 15.1 1.0 CG A:PHE798 4.6 14.1 1.0 CB A:ARG732 4.8 12.2 1.0 CZ A:PHE798 4.8 16.8 1.0 CG A:ARG732 4.9 12.2 1.0

Bromine binding site 5 out of 18 in the Distal C2-Like Domain of Human Calpain-7


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Distal C2-Like Domain of Human Calpain-7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br5 b:26.9 occ:0.50 OG A:SER676 3.0 33.8 1.0 O A:HOH26 3.3 16.7 1.0 O A:HOH111 3.5 29.6 1.0 CE1 A:PHE798 3.7 17.8 1.0 CD A:ARG691 3.8 13.4 1.0 CG A:ARG691 4.0 13.2 1.0 CB A:SER676 4.1 29.6 1.0 CB A:ASN693 4.1 21.9 1.0 CD1 A:PHE798 4.3 16.5 1.0 ND2 A:ASN693 4.5 30.8 1.0 CG A:ASN693 4.6 27.7 1.0 CZ A:PHE798 4.7 16.8 1.0 O A:HOH72 4.9 22.3 1.0 CB A:ARG691 4.9 13.8 1.0

Bromine binding site 6 out of 18 in the Distal C2-Like Domain of Human Calpain-7


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Distal C2-Like Domain of Human Calpain-7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br6 b:29.7 occ:0.50 O A:HOH172 3.2 35.4 1.0 O A:HOH152 3.3 36.2 1.0 O A:HOH35 3.3 17.9 1.0 O A:HOH127 3.8 38.2 1.0 CD2 A:LEU688 4.1 20.1 1.0 CE A:LYS690 4.1 21.5 1.0 CD1 A:LEU688 4.2 21.6 1.0 CB A:LEU688 4.2 19.1 1.0 O A:HOH51 4.4 26.9 1.0 CG A:LEU688 4.4 20.6 1.0 NZ A:LYS690 4.5 23.9 1.0 CB A:PRO806 4.5 20.5 1.0 CA A:PRO806 4.6 18.9 1.0 CG A:PRO806 4.9 21.7 1.0 O A:HOH28 4.9 18.8 1.0

Bromine binding site 7 out of 18 in the Distal C2-Like Domain of Human Calpain-7


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Distal C2-Like Domain of Human Calpain-7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br7 b:24.8 occ:0.50 NZ A:LYS690 3.3 23.9 1.0 O A:HOH177 3.4 39.9 1.0 N A:ILE809 3.5 15.8 1.0 O A:HOH175 3.6 32.1 1.0 O A:ILE809 3.8 17.7 1.0 NE2 A:HIS675 3.8 38.5 1.0 CD2 A:HIS675 3.9 38.1 1.0 O A:ILE807 4.0 20.1 1.0 CE A:LYS690 4.0 21.5 1.0 CA A:LYS808 4.1 18.0 1.0 CD A:LYS690 4.1 19.5 1.0 C A:LYS808 4.3 15.7 1.0 CA A:ILE809 4.4 16.8 1.0 CB A:ILE809 4.5 16.6 1.0 O A:HOH95 4.5 22.9 1.0 C A:ILE809 4.5 16.0 1.0 CG1 A:ILE809 4.7 19.2 1.0 CB A:LYS808 4.9 19.0 1.0 C A:ILE807 4.9 18.6 1.0

Bromine binding site 8 out of 18 in the Distal C2-Like Domain of Human Calpain-7


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Distal C2-Like Domain of Human Calpain-7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br8 b:23.1 occ:0.50 O A:HOH93 2.9 25.0 1.0 O A:HOH175 3.2 32.1 1.0 O A:HOH58 3.2 27.8 1.0 N A:GLN811 3.8 15.1 1.0 C A:THR810 3.9 17.0 1.0 O A:HOH183 3.9 43.9 1.0 CD1 A:ILE692 4.0 26.3 1.0 CA A:THR810 4.0 16.7 1.0 CD1 A:TYR717 4.0 11.6 1.0 CE1 A:TYR717 4.2 13.8 1.0 CG2 A:ILE809 4.2 17.1 1.0 O A:ILE809 4.2 17.7 1.0 CB A:GLN811 4.3 15.3 1.0 N A:THR810 4.4 15.6 1.0 CE1 A:HIS675 4.4 41.0 1.0 C A:ILE809 4.4 16.0 1.0 CG1 A:ILE692 4.4 21.1 1.0 CA A:GLN811 4.5 16.0 1.0 O A:THR810 4.6 16.1 1.0 O A:HOH186 4.7 34.3 1.0 CB A:ILE809 4.7 16.6 1.0 O A:HOH120 4.7 32.4 1.0 NE2 A:HIS675 4.7 38.5 1.0 CG2 A:ILE692 4.8 19.4 1.0

Bromine binding site 9 out of 18 in the Distal C2-Like Domain of Human Calpain-7


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Distal C2-Like Domain of Human Calpain-7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br9 b:21.5 occ:0.50 O A:HOH37 3.0 19.4 1.0 O A:HOH161 3.1 35.3 1.0 N A:ASN776 3.3 18.3 1.0 O A:HOH132 3.4 32.2 1.0 N A:GLU775 3.7 17.8 1.0 C A:ASN776 3.7 18.7 1.0 CA A:LEU774 3.8 17.0 1.0 O A:HOH176 3.8 45.9 1.0 C A:LEU774 3.8 17.4 1.0 CA A:ASN776 3.9 18.6 1.0 O A:HOH107 3.9 25.6 1.0 NZ A:LYS760 4.0 25.9 1.0 CD2 A:LEU774 4.0 24.0 1.0 N A:ILE777 4.0 16.4 1.0 O A:ASN776 4.1 19.3 1.0 CB A:LEU774 4.1 17.3 1.0 CB A:ASN776 4.2 21.1 1.0 CB A:HIS755 4.4 26.9 1.0 ND1 A:HIS755 4.4 33.6 1.0 C A:GLU775 4.4 19.4 1.0 O A:LEU774 4.5 18.4 1.0 CA A:GLU775 4.6 19.2 1.0 CA A:ILE777 4.6 16.4 1.0 CG A:HIS755 4.6 30.1 1.0 CG A:LEU774 4.7 20.5 1.0 ND2 A:ASN776 4.9 25.5 1.0 O A:HOH88 4.9 48.3 1.0 CB A:GLU775 5.0 21.1 1.0

Bromine binding site 10 out of 18 in the Distal C2-Like Domain of Human Calpain-7


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of Distal C2-Like Domain of Human Calpain-7 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br10 b:38.9 occ:0.50 CG A:ARG759 3.6 20.7 1.0 CB A:SER761 3.7 15.5 1.0 C A:LYS760 3.8 13.7 1.0 N A:SER761 3.9 14.4 1.0 CD A:ARG759 4.0 20.4 1.0 O A:ARG759 4.0 17.2 1.0 OG A:SER761 4.0 19.6 1.0 CA A:LYS760 4.1 13.9 1.0 O A:LYS760 4.1 14.5 1.0 C A:ARG759 4.1 15.6 1.0 N A:LYS760 4.3 13.5 1.0 CB A:ARG759 4.4 16.5 1.0 CA A:SER761 4.4 14.6 1.0 BR A:BR18 4.8 45.2 0.5 CA A:ARG759 4.9 14.6 1.0 OE1 A:GLU742 5.0 36.1 1.0

J.R.Walker, D.Cuerrier, R.Ravulapalli, J.Weigelt, C.H.Arrowsmith, A.M.Edwards, A.Bochkarev, S.Dhe-Paganon. Structure of the C2 Domain of Human Calpain-7 To Be Published.