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Iron in PDB 5w58: Crystal Complex of Cyclooxygenase-2: (S)-Arn-2508 (A Dual Cox and Faah Inhibitor)

Enzymatic activity of Crystal Complex of Cyclooxygenase-2: (S)-Arn-2508 (A Dual Cox and Faah Inhibitor)

All present enzymatic activity of Crystal Complex of Cyclooxygenase-2: (S)-Arn-2508 (A Dual Cox and Faah Inhibitor):
1.14.99.1;

Protein crystallography data

The structure of Crystal Complex of Cyclooxygenase-2: (S)-Arn-2508 (A Dual Cox and Faah Inhibitor), PDB code: 5w58 was solved by S.Xu, M.C.Goodman, S.Banerjee, D.Piomelli, L.J.Marnett, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 66.05 / 2.27
Space group I 41 2 2
Cell size a, b, c (Å), α, β, γ (°) 173.774, 173.774, 203.304, 90.00, 90.00, 90.00
R / Rfree (%) 16.9 / 18.9

Other elements in 5w58:

The structure of Crystal Complex of Cyclooxygenase-2: (S)-Arn-2508 (A Dual Cox and Faah Inhibitor) also contains other interesting chemical elements:

Fluorine (F) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Complex of Cyclooxygenase-2: (S)-Arn-2508 (A Dual Cox and Faah Inhibitor) (pdb code 5w58). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Crystal Complex of Cyclooxygenase-2: (S)-Arn-2508 (A Dual Cox and Faah Inhibitor), PDB code: 5w58:

Iron binding site 1 out of 1 in 5w58

Go back to Iron Binding Sites List in 5w58
Iron binding site 1 out of 1 in the Crystal Complex of Cyclooxygenase-2: (S)-Arn-2508 (A Dual Cox and Faah Inhibitor)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Complex of Cyclooxygenase-2: (S)-Arn-2508 (A Dual Cox and Faah Inhibitor) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe708

b:47.3
occ:1.00
 FE A:HEM708 0.0 47.3 1.0
ND A:HEM708 1.8 68.1 1.0
NA A:HEM708 1.9 56.9 1.0
NC A:HEM708 2.0 55.2 1.0
NB A:HEM708 2.1 61.6 1.0
NE2 A:HIS388 2.4 58.3 1.0
O A:HOH820 2.8 30.0 1.0
C4D A:HEM708 2.8 53.6 1.0
C1D A:HEM708 2.9 59.6 1.0
C1A A:HEM708 2.9 60.6 1.0
C4A A:HEM708 3.0 61.1 1.0
C4C A:HEM708 3.0 59.7 1.0
C1B A:HEM708 3.0 56.8 1.0
C4B A:HEM708 3.0 54.4 1.0
C1C A:HEM708 3.1 60.6 1.0
CD2 A:HIS388 3.1 51.1 1.0
CHA A:HEM708 3.3 52.7 1.0
CHD A:HEM708 3.3 49.6 1.0
CHB A:HEM708 3.4 55.9 1.0
CHC A:HEM708 3.5 47.2 1.0
CE1 A:HIS388 3.5 72.1 1.0
C3D A:HEM708 4.1 63.0 1.0
C2D A:HEM708 4.1 61.5 1.0
C2A A:HEM708 4.1 61.5 1.0
C3A A:HEM708 4.1 62.5 1.0
C3C A:HEM708 4.2 62.4 1.0
C2C A:HEM708 4.2 65.0 1.0
C2B A:HEM708 4.2 61.3 1.0
C3B A:HEM708 4.2 62.9 1.0
CG A:HIS388 4.3 61.2 1.0
NE2 A:GLN203 4.4 56.2 1.0
ND1 A:HIS388 4.5 69.0 1.0
NE2 A:HIS207 4.7 57.5 1.0
CE1 A:HIS207 4.7 60.5 1.0
CG A:GLN203 5.0 44.9 1.0
CD A:GLN203 5.0 56.3 1.0

Reference:

M.C.Goodman, S.Xu, C.A.Rouzer, S.Banerjee, K.Ghebreselasie, M.Migliore, D.Piomelli, L.J.Marnett. Dual Cyclooxygenase-Fatty Acid Amide Hydrolase Inhibitor Exploits Novel Binding Interactions in the Cyclooxygenase Active Site. J. Biol. Chem. V. 293 3028 2018.
ISSN: ESSN 1083-351X
PubMed: 29326169
DOI: 10.1074/JBC.M117.802058
Page generated: Sun Dec 13 16:15:52 2020

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