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Copper in PDB 8cxd: Crystal Structure of Ecdsba in A Complex with Phenylmethanol

Protein crystallography data

The structure of Crystal Structure of Ecdsba in A Complex with Phenylmethanol, PDB code: 8cxd was solved by R.L.Whitehouse, O.V.Ilyichova, A.J.Taylor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 33.16 / 1.80
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 117.725, 62.577, 74.722, 90, 126.35, 90
R / Rfree (%) 17.5 / 20

Copper Binding Sites:

The binding sites of Copper atom in the Crystal Structure of Ecdsba in A Complex with Phenylmethanol (pdb code 8cxd). This binding sites where shown within 5.0 Angstroms radius around Copper atom.
In total 2 binding sites of Copper where determined in the Crystal Structure of Ecdsba in A Complex with Phenylmethanol, PDB code: 8cxd:
Jump to Copper binding site number: 1; 2;

Copper binding site 1 out of 2 in 8cxd

Go back to Copper Binding Sites List in 8cxd
Copper binding site 1 out of 2 in the Crystal Structure of Ecdsba in A Complex with Phenylmethanol


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 1 of Crystal Structure of Ecdsba in A Complex with Phenylmethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cu601

b:38.9
occ:1.00
NE2 A:GLN177 2.5 23.8 0.4
CD A:GLN177 3.7 26.6 0.4
CG A:GLN177 4.5 21.8 0.4
OD2 A:ASP167 4.5 32.7 1.0
O A:HOH801 4.5 39.3 1.0
OE1 A:GLN177 4.6 27.9 0.4
CG1 A:VAL173 4.7 27.9 1.0
NE2 A:GLN177 5.0 22.2 0.6

Copper binding site 2 out of 2 in 8cxd

Go back to Copper Binding Sites List in 8cxd
Copper binding site 2 out of 2 in the Crystal Structure of Ecdsba in A Complex with Phenylmethanol


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 2 of Crystal Structure of Ecdsba in A Complex with Phenylmethanol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cu401

b:34.8
occ:1.00
OE2 B:GLU4 2.0 30.2 1.0
O B:ALA1 2.1 27.2 1.0
N B:ALA1 2.2 28.7 1.0
O B:HOH619 2.6 37.8 1.0
C B:ALA1 2.8 27.3 1.0
CA B:ALA1 2.8 27.8 1.0
CD B:GLU4 3.0 32.0 1.0
CG B:GLU4 3.3 27.5 1.0
CB B:ALA1 3.5 28.3 1.0
O B:HOH543 3.9 27.4 1.0
OE1 B:GLU4 4.1 34.2 1.0
N B:GLN2 4.1 25.6 1.0
CA B:GLN2 4.8 24.3 1.0
CB B:GLU4 4.8 28.3 1.0
O B:GLN2 4.9 23.4 1.0
C B:GLN2 4.9 23.9 1.0

Reference:

R.L.Whitehouse, W.S.Alwan, O.V.Ilyichova, A.J.Taylor, I.R.Chandrashekaran, B.Mohanty, B.C.Doak, M.J.Scanlon. Fragment Screening Libraries For the Identification of Protein Hot Spots and Their Minimal Binding Pharmacophores Rsc Med Chem 2022.
ISSN: ESSN 2632-8682
DOI: 10.1039/D2MD00253A
Page generated: Wed Jul 31 09:36:08 2024

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