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Zinc in PDB 6rw1: Crystal Structure of Hca II in Complex with Urea, N-(1,3-Dihydro-1- Hydroxy-2,1-Benzoxaborol-6-Yl)-N'-(Phenylmethyl)-

Enzymatic activity of Crystal Structure of Hca II in Complex with Urea, N-(1,3-Dihydro-1- Hydroxy-2,1-Benzoxaborol-6-Yl)-N'-(Phenylmethyl)-

All present enzymatic activity of Crystal Structure of Hca II in Complex with Urea, N-(1,3-Dihydro-1- Hydroxy-2,1-Benzoxaborol-6-Yl)-N'-(Phenylmethyl)-:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Hca II in Complex with Urea, N-(1,3-Dihydro-1- Hydroxy-2,1-Benzoxaborol-6-Yl)-N'-(Phenylmethyl)-, PDB code: 6rw1 was solved by A.Di Fiore, G.De Simone, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.70 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.420, 41.490, 72.130, 90.00, 104.54, 90.00
R / Rfree (%) 17.9 / 20.5

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Hca II in Complex with Urea, N-(1,3-Dihydro-1- Hydroxy-2,1-Benzoxaborol-6-Yl)-N'-(Phenylmethyl)- (pdb code 6rw1). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Crystal Structure of Hca II in Complex with Urea, N-(1,3-Dihydro-1- Hydroxy-2,1-Benzoxaborol-6-Yl)-N'-(Phenylmethyl)-, PDB code: 6rw1:

Zinc binding site 1 out of 1 in 6rw1

Go back to Zinc Binding Sites List in 6rw1
Zinc binding site 1 out of 1 in the Crystal Structure of Hca II in Complex with Urea, N-(1,3-Dihydro-1- Hydroxy-2,1-Benzoxaborol-6-Yl)-N'-(Phenylmethyl)-


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Hca II in Complex with Urea, N-(1,3-Dihydro-1- Hydroxy-2,1-Benzoxaborol-6-Yl)-N'-(Phenylmethyl)- within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:9.4
occ:1.00
 NE2 A:HIS94 2.0 10.5 1.0
NE2 A:HIS96 2.0 7.5 1.0
O1 A:KL5302 2.1 12.9 1.0
ND1 A:HIS119 2.1 7.2 1.0
O2 A:KL5302 2.2 16.4 1.0
B1 A:KL5302 2.6 16.5 1.0
CE1 A:HIS96 3.0 8.6 1.0
CD2 A:HIS94 3.0 7.8 1.0
CE1 A:HIS119 3.0 7.9 1.0
CE1 A:HIS94 3.0 9.6 1.0
CD2 A:HIS96 3.1 8.0 1.0
C7 A:KL5302 3.1 15.0 1.0
CG A:HIS119 3.2 5.4 1.0
CB A:HIS119 3.6 5.2 1.0
O3 A:KL5302 3.7 15.6 1.0
C1 A:KL5302 3.7 16.6 1.0
C6 A:KL5302 3.9 16.4 1.0
OE1 A:GLU106 4.0 6.7 1.0
OG1 A:THR199 4.0 8.6 1.0
ND1 A:HIS96 4.2 7.9 1.0
ND1 A:HIS94 4.2 9.1 1.0
CG A:HIS94 4.2 8.7 1.0
NE2 A:HIS119 4.2 5.2 1.0
CG A:HIS96 4.2 7.7 1.0
CD2 A:HIS119 4.3 5.7 1.0
O A:HOH476 4.4 16.8 1.0
C2 A:KL5302 4.9 19.8 1.0
CD A:GLU106 5.0 9.5 1.0

Reference:

E.Langella, V.Alterio, K.D'ambrosio, R.Cadoni, J.Y.Winum, C.T.Supuran, S.M.Monti, G.De Simone, A.Di Fiore. Exploring Benzoxaborole Derivatives As Carbonic Anhydrase Inhibitors: A Structural and Computational Analysis Reveals Their Conformational Variability As A Tool to Increase Enzyme Selectivity. J Enzyme Inhib Med Chem V. 34 1498 2019.
ISSN: ESSN 1475-6374
PubMed: 31423863
DOI: 10.1080/14756366.2019.1653291
Page generated: Tue Oct 29 06:47:53 2024

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