Calcium in PDB 7reg: DFRA1 Complexed with Nadph and 4'-Chloro-3'-(4-(2,4-Diamino-6- Ethylpyrimidin-5-Yl)But-3-Yn-2-Yl)-[1,1'-Biphenyl]-4-Carboxamide (UCP1228)

Enzymatic activity of DFRA1 Complexed with Nadph and 4'-Chloro-3'-(4-(2,4-Diamino-6- Ethylpyrimidin-5-Yl)But-3-Yn-2-Yl)-[1,1'-Biphenyl]-4-Carboxamide (UCP1228)

All present enzymatic activity of DFRA1 Complexed with Nadph and 4'-Chloro-3'-(4-(2,4-Diamino-6- Ethylpyrimidin-5-Yl)But-3-Yn-2-Yl)-[1,1'-Biphenyl]-4-Carboxamide (UCP1228):
1.5.1.3;

Protein crystallography data

The structure of DFRA1 Complexed with Nadph and 4'-Chloro-3'-(4-(2,4-Diamino-6- Ethylpyrimidin-5-Yl)But-3-Yn-2-Yl)-[1,1'-Biphenyl]-4-Carboxamide (UCP1228), PDB code: 7reg was solved by M.N.Lombardo, D.L.Wright, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	43.15 / 1.77
*Space group*	P 3₁ 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	71.86, 71.86, 119.781, 90, 90, 120
*R / R_free (%)*	19 / 22.1

Other elements in 7reg:

The structure of DFRA1 Complexed with Nadph and 4'-Chloro-3'-(4-(2,4-Diamino-6- Ethylpyrimidin-5-Yl)But-3-Yn-2-Yl)-[1,1'-Biphenyl]-4-Carboxamide (UCP1228) also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the DFRA1 Complexed with Nadph and 4'-Chloro-3'-(4-(2,4-Diamino-6- Ethylpyrimidin-5-Yl)But-3-Yn-2-Yl)-[1,1'-Biphenyl]-4-Carboxamide (UCP1228) (pdb code 7reg). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the DFRA1 Complexed with Nadph and 4'-Chloro-3'-(4-(2,4-Diamino-6- Ethylpyrimidin-5-Yl)But-3-Yn-2-Yl)-[1,1'-Biphenyl]-4-Carboxamide (UCP1228), PDB code: 7reg:

Calcium binding site 1 out of 1 in 7reg

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Calcium Binding Sites List in 7reg

Calcium binding site 1 out of 1 in the DFRA1 Complexed with Nadph and 4'-Chloro-3'-(4-(2,4-Diamino-6- Ethylpyrimidin-5-Yl)But-3-Yn-2-Yl)-[1,1'-Biphenyl]-4-Carboxamide (UCP1228)

Mono view

Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of DFRA1 Complexed with Nadph and 4'-Chloro-3'-(4-(2,4-Diamino-6- Ethylpyrimidin-5-Yl)But-3-Yn-2-Yl)-[1,1'-Biphenyl]-4-Carboxamide (UCP1228) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Ca203 b:33.9 occ:1.00	N	A:ILE80	3.3	26.9	1.0
	N6A	A:NAP202	3.3	23.2	1.0
	N	A:LYS81	3.4	25.6	1.0
	CG	A:LYS81	3.5	43.4	1.0
	CB	A:SER79	3.7	25.5	1.0
	CB	A:ILE80	3.8	23.1	1.0
	CA	A:ILE80	3.9	22.2	1.0
	CB	A:LYS81	4.1	30.1	1.0
	C	A:ILE80	4.1	24.6	1.0
	C	A:SER79	4.1	26.6	1.0
	CA	A:SER79	4.2	26.3	1.0
	OG	A:SER79	4.3	25.0	1.0
	C6A	A:NAP202	4.3	25.4	1.0
	CA	A:LYS81	4.3	26.5	1.0
	N1A	A:NAP202	4.4	25.0	1.0
	CG1	A:ILE80	4.5	21.6	1.0
	O	A:HOH318	4.7	32.3	1.0
	CD	A:LYS81	4.8	50.4	1.0
	CG2	A:ILE80	4.9	23.5	1.0
	CD1	A:ILE80	5.0	20.8	1.0

Reference:

J.Krucinska, M.N.Lombardo, H.Erlandsen, A.Estrada, D.Si, K.Viswanathan, D.L.Wright. Structure-Guided Functional Studies of Plasmid-Encoded Dihydrofolate Reductases Reveal A Common Mechanism of Trimethoprim Resistance in Gram-Negative Pathogens. Commun Biol V. 5 459 2022.
ISSN: ESSN 2399-3642
PubMed: 35562546
DOI: 10.1038/S42003-022-03384-Y

Page generated: Fri Jul 19 03:45:18 2024

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