Calcium in PDB 6tz7: Crystal Structure of Aspergillus Fumigatus Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus)

Enzymatic activity of Crystal Structure of Aspergillus Fumigatus Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus)

All present enzymatic activity of Crystal Structure of Aspergillus Fumigatus Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus):
3.1.3.16; 5.2.1.8;

Protein crystallography data

The structure of Crystal Structure of Aspergillus Fumigatus Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus), PDB code: 6tz7 was solved by D.Fox Iii, P.S.Horanyi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	48.12 / 2.50
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	59.240, 94.460, 69.830, 90.00, 109.28, 90.00
*R / R_free (%)*	20 / 23.2

Other elements in 6tz7:

The structure of Crystal Structure of Aspergillus Fumigatus Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus) also contains other interesting chemical elements:

Zinc	(Zn)	1 atom
Iron	(Fe)	1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure of Aspergillus Fumigatus Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus) (pdb code 6tz7). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Crystal Structure of Aspergillus Fumigatus Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus), PDB code: 6tz7:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 6tz7

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Calcium Binding Sites List in 6tz7

Calcium binding site 1 out of 3 in the Crystal Structure of Aspergillus Fumigatus Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus)

Mono view

Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Aspergillus Fumigatus Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Ca201 b:49.0 occ:1.00	OD1	B:ASP126	2.4	63.6	1.0
	OD1	B:ASP124	2.4	55.0	1.0
	O	B:TYR128	2.4	59.5	1.0
	OE1	B:GLU133	2.4	46.2	1.0
	OD1	B:ASP122	2.6	43.3	1.0
	OE2	B:GLU133	2.6	52.0	1.0
	CD	B:GLU133	2.8	47.5	1.0
	CG	B:ASP126	3.1	62.8	1.0
	CG	B:ASP124	3.1	55.9	1.0
	OD2	B:ASP124	3.3	57.8	1.0
	OD2	B:ASP126	3.4	64.0	1.0
	C	B:TYR128	3.6	54.6	1.0
	CG	B:ASP122	3.8	43.1	1.0
	CG	B:GLU133	4.3	42.7	1.0
	CB	B:ASP126	4.3	59.0	1.0
	N	B:TYR128	4.4	57.9	1.0
	N	B:SER130	4.4	46.4	1.0
	CA	B:TYR128	4.4	53.9	1.0
	N	B:ASP124	4.4	47.3	1.0
	N	B:ASP126	4.4	57.5	1.0
	N	B:ILE129	4.5	49.5	1.0
	OD2	B:ASP122	4.5	45.3	1.0
	CB	B:ASP124	4.5	55.4	1.0
	CA	B:ASP122	4.6	42.3	1.0
	CA	B:ILE129	4.6	44.7	1.0
	OG	B:SER130	4.6	41.2	1.0
	N	B:ILE123	4.6	43.3	1.0
	CB	B:ASP122	4.7	40.5	1.0
	CB	B:TYR128	4.7	53.0	1.0
	CB	B:SER130	4.8	41.4	1.0
	C	B:ASP122	4.9	45.5	1.0
	N	B:ARG125	4.9	56.0	1.0
	CA	B:ASP126	4.9	57.5	1.0
	CA	B:ASP124	4.9	53.7	1.0
	C	B:ILE129	4.9	43.4	1.0

Calcium binding site 2 out of 3 in 6tz7

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Calcium Binding Sites List in 6tz7

Calcium binding site 2 out of 3 in the Crystal Structure of Aspergillus Fumigatus Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus)

Mono view

Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of Aspergillus Fumigatus Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Ca202 b:49.4 occ:1.00	OE2	B:GLU174	2.5	52.8	1.0
	OD1	B:ASP167	2.5	55.8	1.0
	OD1	B:ASP165	2.5	72.8	1.0
	OD1	B:ASP163	2.6	49.7	1.0
	O	B:LYS169	2.6	59.0	1.0
	OE1	B:GLU174	2.7	59.1	1.0
	OD2	B:ASP167	2.8	67.2	1.0
	CD	B:GLU174	2.9	53.8	1.0
	CG	B:ASP167	3.0	64.0	1.0
	CG	B:ASP165	3.3	71.8	1.0
	OD2	B:ASP165	3.4	69.3	1.0
	C	B:LYS169	3.5	52.5	1.0
	CG	B:ASP163	3.7	54.2	1.0
	N	B:SER171	4.1	49.5	1.0
	CA	B:ILE170	4.2	49.8	1.0
	N	B:ILE170	4.2	51.9	1.0
	CA	B:ASP163	4.4	53.2	1.0
	CB	B:ASP167	4.4	65.8	1.0
	CG	B:GLU174	4.4	53.3	1.0
	N	B:LYS169	4.5	49.6	1.0
	CA	B:LYS169	4.5	48.6	1.0
	OD2	B:ASP163	4.5	59.1	1.0
	CB	B:ASP163	4.5	52.6	1.0
	N	B:ASP167	4.6	66.4	1.0
	C	B:ILE170	4.6	52.8	1.0
	CB	B:ASP165	4.8	75.3	1.0
	CB	B:SER171	4.8	52.6	1.0
	N	B:ASP165	4.8	70.1	1.0
	OG	B:SER171	4.8	42.9	1.0
	CB	B:LYS169	4.9	47.5	1.0
	N	B:LYS164	4.9	57.5	1.0
	C	B:ASP163	4.9	56.2	1.0
	CA	B:ASP167	5.0	64.1	1.0

Calcium binding site 3 out of 3 in 6tz7

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Calcium Binding Sites List in 6tz7

Calcium binding site 3 out of 3 in the Crystal Structure of Aspergillus Fumigatus Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus)

Mono view

Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of Aspergillus Fumigatus Calcineurin A, Calcineurin B, FKBP12 and FK506 (Tacrolimus) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Ca203 b:0.9 occ:1.00	OE2	B:GLU96	2.5	85.1	1.0
	O	B:ASP91	2.5	94.4	1.0
	OD1	B:ASP85	2.8	0.6	1.0
	OD2	B:ASP87	3.1	0.9	1.0
	OE1	B:GLU96	3.2	89.5	1.0
	CD	B:GLU96	3.2	87.1	1.0
	C	B:ASP91	3.3	94.2	1.0
	OD1	B:ASP87	3.3	0.4	1.0
	CG	B:ASP87	3.6	0.7	1.0
	CG	B:ASP85	3.8	0.2	1.0
	N	B:VAL92	4.0	92.3	1.0
	N	B:ASP91	4.0	97.8	1.0
	CA	B:VAL92	4.1	93.4	1.0
	CA	B:ASP91	4.1	95.3	1.0
	CB	B:ASP91	4.5	97.7	1.0
	OD2	B:ASP93	4.5	0.2	1.0
	N	B:GLY89	4.5	0.9	1.0
	CA	B:ASP85	4.5	0.2	1.0
	CB	B:ASP85	4.5	0.9	1.0
	OD2	B:ASP85	4.5	0.3	1.0
	CA	B:GLY89	4.6	0.0	1.0
	N	B:GLY90	4.7	0.8	1.0
	CG	B:GLU96	4.7	87.4	1.0
	N	B:ASP93	4.8	99.4	1.0
	C	B:VAL92	4.9	95.6	1.0

Reference:

P.R.Juvvadi, D.Fox 3Rd, B.G.Bobay, M.J.Hoy, S.M.C.Gobeil, R.A.Venters, Z.Chang, J.J.Lin, A.F.Averette, D.C.Cole, B.C.Barrington, J.D.Wheaton, M.Ciofani, M.Trzoss, X.Li, S.C.Lee, Y.L.Chen, M.Mutz, L.D.Spicer, M.A.Schumacher, J.Heitman, W.J.Steinbach. Harnessing Calcineurin-FK506-FKBP12 Crystal Structures From Invasive Fungal Pathogens to Develop Antifungal Agents. Nat Commun V. 10 4275 2019.
ISSN: ESSN 2041-1723
PubMed: 31537789
DOI: 10.1038/S41467-019-12199-1

Page generated: Wed Jul 9 18:22:05 2025

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