Calcium in PDB 3v0a: 2.7 Angstrom Crystal Structure of Bont/Ai in Complex with Ntnha

The structure of 2.7 Angstrom Crystal Structure of Bont/Ai in Complex with Ntnha, PDB code: 3v0a was solved by S.Gu, S.Rumpel, J.Zhou, J.Strotmeier, H.Bigalke, K.Perry, C.B.Shoemaker, A.Rummel, R.Jin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.36 / 2.70
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	156.080, 156.080, 324.603, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 22.4

The structure of 2.7 Angstrom Crystal Structure of Bont/Ai in Complex with Ntnha also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Calcium atom in the 2.7 Angstrom Crystal Structure of Bont/Ai in Complex with Ntnha (pdb code 3v0a). 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 2.7 Angstrom Crystal Structure of Bont/Ai in Complex with Ntnha, PDB code: 3v0a:

Calcium binding site 1 out of 1 in the 2.7 Angstrom Crystal Structure of Bont/Ai in Complex with Ntnha


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of 2.7 Angstrom Crystal Structure of Bont/Ai in Complex with Ntnha within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1298 b:67.8 occ:0.70 O A:ALA575 2.3 56.0 1.0 O A:HOH1490 2.3 55.6 1.0 O A:HOH1491 2.3 73.3 1.0 O A:ARG581 2.3 53.2 1.0 O A:HOH1333 2.4 39.4 1.0 O A:ASN578 2.4 54.0 1.0 C A:ALA575 3.4 49.9 1.0 C A:ARG581 3.5 45.1 1.0 C A:ASN578 3.5 49.9 1.0 CA A:PRO579 4.0 35.3 1.0 CA A:ALA575 4.0 47.0 1.0 N A:ARG581 4.0 48.1 1.0 O A:GLU558 4.1 43.0 1.0 O A:HOH1365 4.1 48.4 1.0 N A:PRO579 4.1 46.5 1.0 C A:PRO579 4.1 41.9 1.0 CA A:ARG581 4.2 42.6 1.0 O A:PRO579 4.3 47.5 1.0 N A:VAL582 4.5 39.7 1.0 N A:LEU576 4.5 45.5 1.0 N A:ASN578 4.5 38.1 1.0 CB A:ALA575 4.5 40.8 1.0 CA A:ASN578 4.6 46.6 1.0 CB A:ARG581 4.6 44.5 1.0 CA A:VAL582 4.7 36.6 1.0 N A:SER580 4.7 47.7 1.0 O A:ALA556 4.7 51.8 1.0 CA A:LEU576 4.8 42.4 1.0 C A:LEU576 4.9 47.0 1.0

S.Gu, S.Rumpel, J.Zhou, J.Strotmeier, H.Bigalke, K.Perry, C.B.Shoemaker, A.Rummel, R.Jin. Botulinum Neurotoxin Is Shielded By Ntnha in An Interlocked Complex. Science V. 335 977 2012.
ISSN: ISSN 0036-8075
PubMed: 22363010
DOI: 10.1126/SCIENCE.1214270