Fluorine in PDB 5gmn: Crystal Structure of Human Carbonic Anhydrase II in Complex with Polmacoxib

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with Polmacoxib

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase II in Complex with Polmacoxib:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with Polmacoxib, PDB code: 5gmn was solved by H.T.Kim, K.Y.Hwang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	36.07 / 1.80
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	41.847, 73.531, 71.133, 90.00, 90.00, 90.00
*R / R_free (%)*	15.5 / 20.2

Other elements in 5gmn:

The structure of Crystal Structure of Human Carbonic Anhydrase II in Complex with Polmacoxib also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Carbonic Anhydrase II in Complex with Polmacoxib (pdb code 5gmn). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Human Carbonic Anhydrase II in Complex with Polmacoxib, PDB code: 5gmn:

Fluorine binding site 1 out of 1 in 5gmn

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Fluorine Binding Sites List in 5gmn

Fluorine binding site 1 out of 1 in the Crystal Structure of Human Carbonic Anhydrase II in Complex with Polmacoxib

Mono view

Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Carbonic Anhydrase II in Complex with Polmacoxib within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:F302 b:27.8 occ:1.00	F25	A:949302	0.0	27.8	1.0
	C1	A:949302	1.4	26.1	1.0
	C2	A:949302	2.4	20.8	1.0
	C6	A:949302	2.4	20.5	1.0
	CB	A:PHE130	3.1	16.7	1.0
	CG2	A:ILE91	3.5	14.1	1.0
	CD1	A:ILE91	3.5	19.2	1.0
	CD2	A:PHE130	3.6	25.7	1.0
	CG	A:PHE130	3.6	24.2	1.0
	C5	A:949302	3.7	22.3	1.0
	C3	A:949302	3.7	21.9	1.0
	C4	A:949302	4.2	22.1	1.0
	CG1	A:VAL121	4.2	8.2	1.0
	CD2	A:LEU140	4.2	11.2	1.0
	CG1	A:ILE91	4.4	15.0	1.0
	CA	A:PHE130	4.4	14.0	1.0
	CB	A:ILE91	4.5	16.2	1.0
	CD1	A:TRP123	4.6	12.6	1.0
	CE2	A:PHE130	4.6	27.8	1.0
	CD1	A:PHE130	4.6	29.6	1.0
	C7	A:949302	4.9	23.2	1.0
	CD1	A:LEU140	4.9	11.2	1.0
	CB	A:TRP123	5.0	9.6	1.0

Reference:

H.T.Kim, H.Cha, K.Y.Hwang. Structural Insight Into the Inhibition of Carbonic Anhydrase By the Cox-2-Selective Inhibitor Polmacoxib (CG100649). Biochem. Biophys. Res. V. 478 1 2016COMMUN..
ISSN: ESSN 1090-2104
PubMed: 27475498
DOI: 10.1016/J.BBRC.2016.07.114

Page generated: Thu Aug 1 09:40:09 2024

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