Calcium in PDB 3hxe: Engineered Rabggtase in Complex with A Peptidomimetic Inhibitor (Compound 37)

Enzymatic activity of Engineered Rabggtase in Complex with A Peptidomimetic Inhibitor (Compound 37)

All present enzymatic activity of Engineered Rabggtase in Complex with A Peptidomimetic Inhibitor (Compound 37):
2.5.1.60;

Protein crystallography data

The structure of Engineered Rabggtase in Complex with A Peptidomimetic Inhibitor (Compound 37), PDB code: 3hxe was solved by Z.Guo, K.Alexandrov, H.Waldmann, R.S.Goody, W.Blankenfeldt, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	29.40 / 1.95
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	67.122, 90.826, 114.727, 90.00, 90.00, 90.00
*R / R_free (%)*	15.4 / 21.5

Other elements in 3hxe:

The structure of Engineered Rabggtase in Complex with A Peptidomimetic Inhibitor (Compound 37) also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

Calcium Binding Sites:

The binding sites of Calcium atom in the Engineered Rabggtase in Complex with A Peptidomimetic Inhibitor (Compound 37) (pdb code 3hxe). 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 Engineered Rabggtase in Complex with A Peptidomimetic Inhibitor (Compound 37), PDB code: 3hxe:

Calcium binding site 1 out of 1 in 3hxe

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Calcium Binding Sites List in 3hxe

Calcium binding site 1 out of 1 in the Engineered Rabggtase in Complex with A Peptidomimetic Inhibitor (Compound 37)

Mono view

Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Engineered Rabggtase in Complex with A Peptidomimetic Inhibitor (Compound 37) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Ca333 b:36.7 occ:1.00	O	B:HIS64	2.3	33.7	1.0
	O	B:MET66	2.5	31.9	1.0
	O	B:HOH509	2.6	43.5	1.0
	O	B:HOH499	2.8	96.7	1.0
	O	B:HOH510	2.9	82.3	1.0
	C	B:HIS64	3.4	34.5	1.0
	C	B:MET66	3.7	34.3	1.0
	N	B:MET66	4.2	35.1	1.0
	C	B:ARG65	4.3	35.1	1.0
	CA	B:HIS64	4.3	34.8	1.0
	N	B:ARG65	4.4	34.3	1.0
	CA	B:ASN67	4.5	35.3	1.0
	CA	B:ARG65	4.5	35.1	1.0
	O	B:HOH511	4.5	51.1	1.0
	N	B:ASN67	4.5	34.5	1.0
	CA	B:MET66	4.6	33.8	1.0
	N	B:LYS68	4.8	33.0	1.0
	O	B:ARG65	4.8	34.0	1.0
	O	B:HOH360	4.8	49.5	1.0
	CB	B:HIS64	5.0	35.7	1.0

Reference:

K.T.Tan, E.Guiu-Rozas, R.S.Bon, Z.Guo, C.Delon, S.Wetzel, S.Arndt, K.Alexandrov, H.Waldmann, R.S.Goody, Y.W.Wu, W.Blankenfeldt. Design, Synthesis, and Characterization of Peptide-Based Rab Geranylgeranyl Transferase Inhibitors J.Med.Chem. V. 52 8025 2009.
ISSN: ISSN 0022-2623
PubMed: 19894725
DOI: 10.1021/JM901117D

Page generated: Sat Jul 13 11:16:10 2024

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