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Zinc in PDB 6bc9: Joint X-Ray/Neutron Structure of Human Carbonic Anhydrase II in Complex with Dorzolamide

Enzymatic activity of Joint X-Ray/Neutron Structure of Human Carbonic Anhydrase II in Complex with Dorzolamide

All present enzymatic activity of Joint X-Ray/Neutron Structure of Human Carbonic Anhydrase II in Complex with Dorzolamide:
4.2.1.1;

Protein crystallography data

The structure of Joint X-Ray/Neutron Structure of Human Carbonic Anhydrase II in Complex with Dorzolamide, PDB code: 6bc9 was solved by A.Kovalevsky, R.Mckenna, M.Aggarwal, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) N/A / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.800, 42.100, 72.700, 90.00, 104.60, 90.00
R / Rfree (%) n/a / n/a

Zinc Binding Sites:

The binding sites of Zinc atom in the Joint X-Ray/Neutron Structure of Human Carbonic Anhydrase II in Complex with Dorzolamide (pdb code 6bc9). 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 Joint X-Ray/Neutron Structure of Human Carbonic Anhydrase II in Complex with Dorzolamide, PDB code: 6bc9:

Zinc binding site 1 out of 1 in 6bc9

Go back to Zinc Binding Sites List in 6bc9
Zinc binding site 1 out of 1 in the Joint X-Ray/Neutron Structure of Human Carbonic Anhydrase II in Complex with Dorzolamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Joint X-Ray/Neutron Structure of Human Carbonic Anhydrase II in Complex with Dorzolamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:10.6
occ:1.00
 N13 A:ETS302 2.0 11.0 1.0
NE2 A:HIS94 2.0 8.1 1.0
NE2 A:HIS96 2.1 8.3 1.0
ND1 A:HIS119 2.1 8.5 1.0
DN31 A:ETS302 2.6 11.3 1.0
CE1 A:HIS119 2.9 9.5 1.0
CD2 A:HIS94 3.0 8.9 1.0
CD2 A:HIS96 3.0 10.4 1.0
S10 A:ETS302 3.0 11.5 1.0
CE1 A:HIS94 3.0 10.6 1.0
DE1 A:HIS119 3.1 15.8 1.0
O12 A:ETS302 3.1 12.8 1.0
CE1 A:HIS96 3.1 10.1 1.0
DD2 A:HIS94 3.2 9.7 1.0
DD2 A:HIS96 3.2 9.7 1.0
CG A:HIS119 3.2 8.4 1.0
DB2 A:HIS119 3.2 9.9 1.0
DE1 A:HIS94 3.3 18.1 1.0
DE1 A:HIS96 3.4 17.3 1.0
D1 A:DOD519 3.6 25.5 1.0
CB A:HIS119 3.6 8.1 1.0
HG1 A:THR199 3.7 13.3 0.1
DG1 A:THR199 3.7 13.3 0.9
DB3 A:HIS119 3.8 8.6 1.0
OG1 A:THR199 4.0 11.1 1.0
OE1 A:GLU106 4.0 10.4 1.0
DH2 A:TRP209 4.1 13.8 0.9
HH2 A:TRP209 4.1 13.8 0.1
NE2 A:HIS119 4.1 9.1 1.0
CG A:HIS94 4.1 8.1 1.0
ND1 A:HIS94 4.1 10.7 1.0
CG A:HIS96 4.2 10.3 1.0
ND1 A:HIS96 4.2 11.1 1.0
C2 A:ETS302 4.2 10.6 1.0
O11 A:ETS302 4.2 11.8 1.0
CD2 A:HIS119 4.3 8.3 1.0
O A:DOD519 4.3 24.3 1.0
D2 A:DOD519 4.5 26.4 1.0
H3 A:ETS302 4.6 10.6 1.0
DG21 A:THR200 4.7 16.3 0.9
HG21 A:THR200 4.7 16.3 0.1
C3 A:ETS302 4.8 10.4 1.0
DE2 A:HIS119 5.0 12.8 1.0
DG11 A:VAL143 5.0 10.1 0.8
HG11 A:VAL143 5.0 10.1 0.2
CD A:GLU106 5.0 11.0 1.0

Reference:

A.Kovalevsky, M.Aggarwal, H.Velazquez, M.J.Cuneo, M.P.Blakeley, K.L.Weiss, J.C.Smith, S.Z.Fisher, R.Mckenna. "to Be or Not to Be" Protonated: Atomic Details of Human Carbonic Anhydrase-Clinical Drug Complexes By Neutron Crystallography and Simulation. Structure V. 26 383 2018.
ISSN: ISSN 1878-4186
PubMed: 29429876
DOI: 10.1016/J.STR.2018.01.006
Page generated: Mon Oct 28 17:55:56 2024

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