Iodine in PDB 5u22: Structure of N2152 From Neocallimastix Frontalis

The structure of Structure of N2152 From Neocallimastix Frontalis, PDB code: 5u22 was solved by D.R.Jones, D.W.Abbott, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.96 / 1.75
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	36.986, 104.793, 49.445, 90.00, 110.06, 90.00
R / Rfree (%)	15.6 / 19.4

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 13;

Binding sites:

The binding sites of Iodine atom in the Structure of N2152 From Neocallimastix Frontalis (pdb code 5u22). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 13 binding sites of Iodine where determined in the Structure of N2152 From Neocallimastix Frontalis, PDB code: 5u22:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 13 in the Structure of N2152 From Neocallimastix Frontalis


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Structure of N2152 From Neocallimastix Frontalis within 5.0Å range: probe atom residue distance (Å) B Occ A:I505 b:31.4 occ:1.00 NE2 A:GLN410 3.8 30.8 1.0 CB A:ASN365 4.0 17.0 1.0 CG A:GLN410 4.1 29.0 1.0 CD A:GLN410 4.4 30.2 1.0 CG A:ASN365 4.4 20.0 1.0 CD A:LYS367 4.5 31.4 1.0 CG2 A:THR34 4.6 19.1 1.0 OD1 A:ASN365 4.8 19.7 1.0 CB A:LYS367 4.8 22.8 1.0 ND2 A:ASN365 5.0 18.2 1.0

Iodine binding site 2 out of 13 in the Structure of N2152 From Neocallimastix Frontalis


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Structure of N2152 From Neocallimastix Frontalis within 5.0Å range: probe atom residue distance (Å) B Occ A:I506 b:78.6 occ:1.00 O A:HOH794 3.5 24.4 1.0 CB A:ALA345 4.0 20.2 1.0 CB A:PRO370 4.3 17.3 1.0 CE2 A:PHE372 4.3 15.1 1.0 CD2 A:PHE372 4.3 15.5 1.0 CG1 A:VAL343 4.4 16.4 1.0 O A:HOH832 4.5 23.1 1.0 NZ A:LYS40 4.6 18.6 0.5 CG A:PRO370 4.7 19.6 1.0 CA A:PRO370 4.8 18.8 1.0 CA A:ALA345 4.8 18.0 1.0 O A:HOH637 4.9 23.7 1.0

Iodine binding site 3 out of 13 in the Structure of N2152 From Neocallimastix Frontalis


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Structure of N2152 From Neocallimastix Frontalis within 5.0Å range: probe atom residue distance (Å) B Occ A:I507 b:31.8 occ:1.00 O A:HOH824 3.4 29.8 1.0 NH1 A:ARG237 3.9 25.3 1.0 CD1 A:TYR279 4.0 16.8 1.0 CB A:ARG237 4.0 23.8 1.0 CG A:ARG237 4.0 25.0 1.0 CE1 A:TYR279 4.1 16.4 1.0 CA A:ARG234 4.3 15.2 1.0 CD A:ARG237 4.4 26.9 1.0 O A:PHE233 4.4 16.2 1.0 CG A:ARG234 4.5 15.7 1.0 N A:ARG234 4.7 16.6 1.0 C A:PHE233 4.7 17.4 1.0 CB A:ARG234 4.8 15.7 1.0 CZ A:ARG237 5.0 29.5 1.0

Iodine binding site 4 out of 13 in the Structure of N2152 From Neocallimastix Frontalis


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Structure of N2152 From Neocallimastix Frontalis within 5.0Å range: probe atom residue distance (Å) B Occ A:I508 b:51.5 occ:1.00 OD1 A:ASN203 3.4 38.2 1.0 ND2 A:ASN203 3.4 38.5 1.0 CG A:ASN203 3.5 37.6 1.0 O A:ASN199 3.7 18.5 1.0 CD A:LYS202 4.1 20.4 1.0 CA A:ASN199 4.2 18.0 1.0 OD1 A:ASN199 4.3 27.7 1.0 N A:ASN203 4.3 16.8 1.0 CG A:LYS202 4.3 16.7 1.0 CG A:ASN199 4.3 20.3 1.0 CB A:LYS202 4.4 14.3 1.0 CB A:ASN199 4.4 17.7 1.0 C A:ASN199 4.4 18.7 1.0 CB A:ASN203 4.5 23.2 1.0 OE1 A:GLN206 4.6 25.6 1.0 CA A:ASN203 4.6 13.9 1.0 CE A:LYS202 4.7 23.9 1.0 O A:HOH608 4.9 34.8 1.0 C A:LYS202 4.9 15.5 1.0 ND2 A:ASN199 4.9 24.0 1.0

Iodine binding site 5 out of 13 in the Structure of N2152 From Neocallimastix Frontalis


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Structure of N2152 From Neocallimastix Frontalis within 5.0Å range: probe atom residue distance (Å) B Occ A:I509 b:49.6 occ:1.00 N A:SER416 3.4 20.4 1.0 CG2 A:ILE399 3.8 18.6 1.0 CB A:SER416 4.0 20.4 1.0 CA A:LEU415 4.2 17.5 1.0 CE2 A:PHE400 4.2 19.6 1.0 CD2 A:PHE400 4.2 18.0 1.0 CA A:SER416 4.2 17.7 1.0 C A:LEU415 4.3 17.4 1.0 O A:SER416 4.3 20.6 1.0 O A:ASP414 4.4 22.5 1.0 OG A:SER416 4.6 31.1 1.0 C A:SER416 4.7 19.4 1.0 CB A:LEU415 5.0 17.7 1.0

Iodine binding site 6 out of 13 in the Structure of N2152 From Neocallimastix Frontalis


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Structure of N2152 From Neocallimastix Frontalis within 5.0Å range: probe atom residue distance (Å) B Occ A:I510 b:26.9 occ:1.00 O A:HOH858 3.5 28.6 1.0 O A:HOH812 4.6 30.4 1.0 O A:SER405 4.8 23.5 1.0 CB A:SER405 4.8 23.8 1.0 O A:HOH805 4.9 23.0 1.0

Iodine binding site 7 out of 13 in the Structure of N2152 From Neocallimastix Frontalis


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Structure of N2152 From Neocallimastix Frontalis within 5.0Å range: probe atom residue distance (Å) B Occ A:I511 b:43.5 occ:1.00 ND2 A:ASN403 3.5 20.6 1.0 O A:HOH601 3.7 29.7 1.0 OG A:SER376 4.2 36.3 1.0 CB A:ASN403 4.3 19.4 1.0 CG A:ASN403 4.4 24.0 1.0

Iodine binding site 8 out of 13 in the Structure of N2152 From Neocallimastix Frontalis


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Structure of N2152 From Neocallimastix Frontalis within 5.0Å range: probe atom residue distance (Å) B Occ A:I512 b:27.9 occ:1.00 N A:ASP157 3.9 18.0 1.0 CA A:ASP157 4.1 19.3 1.0 CE1 A:PHE193 4.1 17.6 1.0 C A:PRO156 4.1 19.7 1.0 CB A:PRO156 4.2 15.0 1.0 CG A:PRO156 4.2 16.1 1.0 CB A:ASP157 4.3 12.4 1.0 O A:PRO156 4.4 17.1 1.0 O A:HOH779 4.5 26.3 1.0 CD2 A:PHE168 4.5 19.5 1.0 CD A:LYS200 4.6 22.1 1.0 CD1 A:PHE193 4.6 17.4 1.0 CG A:LYS200 4.8 19.3 1.0 CG A:PHE168 4.8 19.1 1.0 CA A:PRO156 4.8 16.7 1.0 CB A:PHE168 4.9 14.3 1.0

Iodine binding site 9 out of 13 in the Structure of N2152 From Neocallimastix Frontalis


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Structure of N2152 From Neocallimastix Frontalis within 5.0Å range: probe atom residue distance (Å) B Occ A:I513 b:39.3 occ:1.00 CD A:PRO119 3.7 26.4 1.0 CG A:PRO119 3.9 20.4 1.0 O A:HOH604 3.9 32.2 1.0 CE A:LYS161 4.3 26.5 1.0 CB A:PRO119 4.4 19.9 1.0 CG A:LYS161 4.8 18.4 1.0 N A:PRO119 4.8 21.6 1.0

Iodine binding site 10 out of 13 in the Structure of N2152 From Neocallimastix Frontalis


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Structure of N2152 From Neocallimastix Frontalis within 5.0Å range: probe atom residue distance (Å) B Occ A:I514 b:36.4 occ:1.00 NE2 A:GLN174 3.6 20.4 1.0 CG A:LYS173 4.0 20.2 1.0 CG A:GLN174 4.1 16.2 1.0 CA A:GLN170 4.2 16.7 1.0 CG A:GLN170 4.3 17.4 1.0 O A:GLN170 4.3 14.9 1.0 CB A:LYS173 4.3 17.3 1.0 CB A:GLN170 4.3 15.4 1.0 CD A:GLN174 4.4 20.6 1.0 NE2 A:GLN170 4.5 25.9 1.0 C A:GLN170 4.7 19.1 1.0 CD A:GLN170 5.0 24.5 1.0

D.R.Jones, M.S.Uddin, R.J.Gruninger, T.T.M.Pham, D.Thomas, A.B.Boraston, J.Briggs, B.Pluvinage, T.A.Mcallister, R.J.Forster, A.Tsang, L.B.Selinger, D.W.Abbott. Discovery and Characterization of Family 39 Glycoside Hydrolases From Rumen Anaerobic Fungi with Polyspecific Activity on Rare Arabinosyl Substrates. J. Biol. Chem. V. 292 12606 2017.
ISSN: ESSN 1083-351X
PubMed: 28588026
DOI: 10.1074/JBC.M117.789008