Iodine in PDB 6b77: Structures of the Two-Chain Human Plasma Factor Xiia Co-Crystallized with Potent Inhibitors

All present enzymatic activity of Structures of the Two-Chain Human Plasma Factor Xiia Co-Crystallized with Potent Inhibitors:
3.4.21.38;

The structure of Structures of the Two-Chain Human Plasma Factor Xiia Co-Crystallized with Potent Inhibitors, PDB code: 6b77 was solved by A.A.Dementiev, A.Silva, C.Yee, M.T.Flavin, J.R.Partridge, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.35 / 2.37
Space group	I 41
Cell size a, b, c (Å), α, β, γ (°)	79.402, 79.402, 122.246, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 21.8

The binding sites of Iodine atom in the Structures of the Two-Chain Human Plasma Factor Xiia Co-Crystallized with Potent Inhibitors (pdb code 6b77). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Structures of the Two-Chain Human Plasma Factor Xiia Co-Crystallized with Potent Inhibitors, PDB code: 6b77:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Structures of the Two-Chain Human Plasma Factor Xiia Co-Crystallized with Potent Inhibitors


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Structures of the Two-Chain Human Plasma Factor Xiia Co-Crystallized with Potent Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:I302 b:52.2 occ:1.00 CD B:PRO178 4.1 44.3 1.0 NE2 B:GLN100 4.3 51.5 1.0 CD2 B:LEU177 4.4 40.4 1.0 CG B:PRO178 4.4 40.9 1.0 OE1 B:GLN100 4.7 40.4 1.0 CD B:GLN100 5.0 40.9 1.0

Iodine binding site 2 out of 2 in the Structures of the Two-Chain Human Plasma Factor Xiia Co-Crystallized with Potent Inhibitors


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Structures of the Two-Chain Human Plasma Factor Xiia Co-Crystallized with Potent Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:I303 b:68.1 occ:1.00 O B:HOH413 3.3 66.1 1.0 OG B:SER87 3.3 50.3 1.0 CA B:TYR88 3.8 50.9 1.0 N B:TYR88 3.8 51.9 1.0 C B:TYR88 3.8 53.0 1.0 CZ3 B:TRP51 3.9 50.5 1.0 N B:ARG89 4.0 55.5 1.0 C B:SER87 4.0 56.9 1.0 CB B:SER87 4.0 47.7 1.0 CH2 B:TRP51 4.1 49.6 1.0 CB B:ARG89 4.1 42.2 1.0 O B:SER87 4.2 52.4 1.0 CB B:ARG107 4.3 54.1 1.0 O B:TYR88 4.3 59.2 1.0 O B:LEU105 4.6 53.0 1.0 CA B:SER87 4.6 56.9 1.0 CA B:ARG89 4.6 52.4 1.0 OG B:SER244 4.7 88.8 1.0 NE B:ARG89 4.7 64.1 1.0 N B:ARG107 4.8 45.2 1.0 NH2 B:ARG89 4.9 74.4 1.0

A.Dementiev, A.Silva, C.Yee, Z.Li, M.T.Flavin, H.Sham, J.R.Partridge. Structures of Human Plasma Beta-Factor Xiia Cocrystallized with Potent Inhibitors. Blood Adv V. 2 549 2018.
ISSN: ESSN 2473-9537
PubMed: 29519898
DOI: 10.1182/BLOODADVANCES.2018016337