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Zinc in PDB 2aw1: Carbonic Anhydrase Inhibitors: Valdecoxib Binds to A Different Active Site Region of the Human Isoform II As Compared to the Structurally Related Cyclooxygenase II "Selective" Inhibitor Celecoxib

Enzymatic activity of Carbonic Anhydrase Inhibitors: Valdecoxib Binds to A Different Active Site Region of the Human Isoform II As Compared to the Structurally Related Cyclooxygenase II "Selective" Inhibitor Celecoxib

All present enzymatic activity of Carbonic Anhydrase Inhibitors: Valdecoxib Binds to A Different Active Site Region of the Human Isoform II As Compared to the Structurally Related Cyclooxygenase II "Selective" Inhibitor Celecoxib:
4.2.1.1;

Protein crystallography data

The structure of Carbonic Anhydrase Inhibitors: Valdecoxib Binds to A Different Active Site Region of the Human Isoform II As Compared to the Structurally Related Cyclooxygenase II "Selective" Inhibitor Celecoxib, PDB code: 2aw1 was solved by A.Di Fiore, C.Pedone, K.D'ambrosio, A.Scozzafava, G.De Simone, C.T.Supuran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	20.00 / 1.46
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	42.051, 41.320, 71.765, 90.00, 104.26, 90.00
*R / R_free (%)*	18.5 / 20

Other elements in 2aw1:

Mercury

(Hg)

1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Carbonic Anhydrase Inhibitors: Valdecoxib Binds to A Different Active Site Region of the Human Isoform II As Compared to the Structurally Related Cyclooxygenase II "Selective" Inhibitor Celecoxib (pdb code 2aw1). 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 Carbonic Anhydrase Inhibitors: Valdecoxib Binds to A Different Active Site Region of the Human Isoform II As Compared to the Structurally Related Cyclooxygenase II "Selective" Inhibitor Celecoxib, PDB code: 2aw1:

Zinc binding site 1 out of 1 in 2aw1

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Zinc Binding Sites List in 2aw1

Zinc binding site 1 out of 1 in the Carbonic Anhydrase Inhibitors: Valdecoxib Binds to A Different Active Site Region of the Human Isoform II As Compared to the Structurally Related Cyclooxygenase II "Selective" Inhibitor Celecoxib

Mono view

Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Carbonic Anhydrase Inhibitors: Valdecoxib Binds to A Different Active Site Region of the Human Isoform II As Compared to the Structurally Related Cyclooxygenase II "Selective" Inhibitor Celecoxib within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Zn262 b:7.3 occ:1.00	N1	A:COX264	1.9	7.0	1.0
	NE2	A:HIS94	2.0	6.5	1.0
	NE2	A:HIS96	2.0	4.3	1.0
	ND1	A:HIS119	2.0	5.1	1.0
	CE1	A:HIS119	2.9	3.4	1.0
	CD2	A:HIS96	2.9	6.7	1.0
	O1	A:COX264	3.0	9.0	1.0
	CD2	A:HIS94	3.0	7.1	1.0
	S1	A:COX264	3.0	7.9	1.0
	CE1	A:HIS94	3.0	6.5	1.0
	CE1	A:HIS96	3.1	5.9	1.0
	CG	A:HIS119	3.1	4.0	1.0
	CB	A:HIS119	3.6	4.4	1.0
	OG1	A:THR199	3.8	6.8	1.0
	OE1	A:GLU106	4.0	5.3	1.0
	NE2	A:HIS119	4.1	5.1	1.0
	CG	A:HIS96	4.1	4.9	1.0
	ND1	A:HIS94	4.1	5.9	1.0
	CG	A:HIS94	4.1	6.8	1.0
	O2	A:COX264	4.2	8.2	1.0
	C1	A:COX264	4.2	9.7	1.0
	ND1	A:HIS96	4.2	6.9	1.0
	CD2	A:HIS119	4.2	6.1	1.0
	C3	A:GOL266	4.3	11.8	1.0
	C2	A:COX264	4.8	9.6	1.0
	CD	A:GLU106	4.9	7.1	1.0
	C2	A:GOL266	5.0	11.0	1.0
	C6	A:COX264	5.0	10.1	1.0

Reference:

A.Di Fiore, C.Pedone, K.D'ambrosio, A.Scozzafava, G.De Simone, C.T.Supuran. Carbonic Anhydrase Inhibitors: Valdecoxib Binds to A Different Active Site Region of the Human Isoform II As Compared to the Structurally Related Cyclooxygenase II Bioorg.Med.Chem.Lett. V. 16 437 2006.
ISSN: ISSN 0960-894X
PubMed: 16290146
DOI: 10.1016/J.BMCL.2005.09.040

Page generated: Wed Oct 16 21:50:17 2024

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