Iodine in PDB 5e9o: Spirochaeta Thermophila X Module - CBM64 - Mutant G504A

The structure of Spirochaeta Thermophila X Module - CBM64 - Mutant G504A, PDB code: 5e9o was solved by A.Schiefner, A.Skerra, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.18 / 2.10
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	144.929, 144.929, 144.929, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 21.9

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 15;

Binding sites:

The binding sites of Iodine atom in the Spirochaeta Thermophila X Module - CBM64 - Mutant G504A (pdb code 5e9o). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 15 binding sites of Iodine where determined in the Spirochaeta Thermophila X Module - CBM64 - Mutant G504A, PDB code: 5e9o:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 15 in the Spirochaeta Thermophila X Module - CBM64 - Mutant G504A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Spirochaeta Thermophila X Module - CBM64 - Mutant G504A within 5.0Å range: probe atom residue distance (Å) B Occ B:I601 b:44.2 occ:0.50 I3 B:I3C601 0.0 44.2 0.5 C6 B:I3C601 2.1 37.4 0.5 C1 B:I3C601 3.0 37.9 0.5 C5 B:I3C601 3.1 33.7 0.5 C7 B:I3C601 3.2 37.2 0.5 N13 B:I3C601 3.3 32.9 0.5 CG B:TYR526 3.4 33.4 1.0 O9 B:I3C601 3.4 39.0 0.5 CD1 B:TYR526 3.5 34.8 1.0 CE2 B:TYR459 3.7 34.5 1.0 CB B:TYR526 3.8 30.7 1.0 CD2 B:TYR526 3.9 34.9 1.0 O8 B:I3C601 3.9 38.4 0.5 CE1 B:TYR526 4.0 37.1 1.0 CD2 B:TYR459 4.1 34.1 1.0 CZ B:TYR459 4.2 33.2 1.0 CE2 B:TYR526 4.3 37.2 1.0 CZ B:TYR526 4.4 38.3 1.0 C2 B:I3C601 4.4 38.9 0.5 C4 B:I3C601 4.5 34.5 0.5 OH B:TYR459 4.5 35.5 1.0 CG B:TYR459 4.9 31.5 1.0 CE1 B:TYR459 5.0 29.1 1.0

Iodine binding site 2 out of 15 in the Spirochaeta Thermophila X Module - CBM64 - Mutant G504A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Spirochaeta Thermophila X Module - CBM64 - Mutant G504A within 5.0Å range: probe atom residue distance (Å) B Occ B:I601 b:41.8 occ:0.50 I2 B:I3C601 0.0 41.8 0.5 C4 B:I3C601 2.1 34.5 0.5 C3 B:I3C601 3.0 36.0 0.5 O11 B:I3C601 3.1 33.7 0.5 C5 B:I3C601 3.2 33.7 0.5 C10 B:I3C601 3.2 33.6 0.5 N13 B:I3C601 3.4 32.9 0.5 CG B:ASP522 3.5 45.8 1.0 OD2 B:ASP522 3.7 47.5 1.0 OD1 B:ASP522 3.7 41.3 1.0 N B:ASP522 3.7 47.3 1.0 CB B:ASP522 3.9 48.0 1.0 O12 B:I3C601 4.1 33.9 0.5 N B:SER521 4.1 47.4 1.0 CB B:ALA520 4.2 44.4 1.0 CB B:SER521 4.3 56.0 1.0 C2 B:I3C601 4.5 38.9 0.5 CA B:ASP522 4.5 47.4 1.0 CA B:SER521 4.5 51.1 1.0 C6 B:I3C601 4.5 37.4 0.5 C B:SER521 4.6 50.0 1.0 CE2 B:TYR526 4.6 37.2 1.0 C B:ALA520 4.8 44.1 1.0 OH B:TYR526 4.8 41.2 1.0

Iodine binding site 3 out of 15 in the Spirochaeta Thermophila X Module - CBM64 - Mutant G504A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Spirochaeta Thermophila X Module - CBM64 - Mutant G504A within 5.0Å range: probe atom residue distance (Å) B Occ B:I601 b:50.4 occ:0.50 I1 B:I3C601 0.0 50.4 0.5 C2 B:I3C601 2.1 38.9 0.5 C1 B:I3C601 3.0 37.9 0.5 C7 B:I3C601 3.1 37.2 0.5 C3 B:I3C601 3.2 36.0 0.5 O8 B:I3C601 3.2 38.4 0.5 O12 B:I3C601 3.4 33.9 0.5 C10 B:I3C601 3.5 33.6 0.5 O9 B:I3C601 3.7 39.0 0.5 C B:ASN503 4.1 40.2 1.0 CA B:ASN503 4.2 36.3 1.0 O B:ASN503 4.3 40.6 1.0 CB B:ASN503 4.3 36.7 1.0 CB B:ALA504 4.4 49.4 1.0 O11 B:I3C601 4.4 33.7 0.5 C6 B:I3C601 4.4 37.4 0.5 C4 B:I3C601 4.5 34.5 0.5 O B:HOH710 4.6 45.5 1.0 N B:ALA504 4.7 40.5 1.0 CB B:ALA520 4.8 44.4 1.0 CG B:ASN503 4.8 36.9 1.0 OD1 B:ASN503 4.9 34.7 1.0

Iodine binding site 4 out of 15 in the Spirochaeta Thermophila X Module - CBM64 - Mutant G504A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Spirochaeta Thermophila X Module - CBM64 - Mutant G504A within 5.0Å range: probe atom residue distance (Å) B Occ C:I601 b:49.5 occ:1.00 I3 C:I3C601 0.0 49.5 1.0 C6 C:I3C601 2.1 37.1 1.0 C1 C:I3C601 3.0 33.5 1.0 C5 C:I3C601 3.1 29.0 1.0 C7 C:I3C601 3.2 35.2 1.0 N13 C:I3C601 3.2 26.3 1.0 O8 C:I3C601 3.5 31.7 1.0 O9 C:I3C601 3.7 46.7 1.0 OH C:TYR475 4.0 41.9 1.0 C2 C:I3C601 4.4 34.9 1.0 C4 C:I3C601 4.4 34.4 1.0 N C:GLY457 4.6 64.5 1.0 CZ C:TYR475 4.8 39.1 1.0 C3 C:I3C601 5.0 30.4 1.0

Iodine binding site 5 out of 15 in the Spirochaeta Thermophila X Module - CBM64 - Mutant G504A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Spirochaeta Thermophila X Module - CBM64 - Mutant G504A within 5.0Å range: probe atom residue distance (Å) B Occ C:I601 b:42.1 occ:1.00 I2 C:I3C601 0.0 42.1 1.0 C4 C:I3C601 2.1 34.4 1.0 C3 C:I3C601 3.0 30.4 1.0 C5 C:I3C601 3.1 29.0 1.0 C10 C:I3C601 3.2 34.2 1.0 N13 C:I3C601 3.3 26.3 1.0 O12 C:I3C601 3.4 33.5 1.0 O C:GLU473 3.5 31.3 1.0 O C:HOH701 3.6 22.5 1.0 O C:HOH739 3.7 32.2 1.0 O C:HOH715 3.8 34.3 1.0 O11 C:I3C601 3.9 35.1 1.0 CG C:GLU473 4.1 34.2 1.0 CE1 C:TYR475 4.2 38.3 1.0 CB C:GLU473 4.2 34.1 1.0 OE1 C:GLU473 4.3 37.7 1.0 C2 C:I3C601 4.4 34.9 1.0 CD C:GLU473 4.4 36.3 1.0 C C:GLU473 4.4 30.4 1.0 C6 C:I3C601 4.4 37.1 1.0 CD1 C:TYR475 4.7 37.1 1.0 CA C:GLU473 5.0 31.3 1.0

Iodine binding site 6 out of 15 in the Spirochaeta Thermophila X Module - CBM64 - Mutant G504A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Spirochaeta Thermophila X Module - CBM64 - Mutant G504A within 5.0Å range: probe atom residue distance (Å) B Occ C:I601 b:36.1 occ:1.00 I1 C:I3C601 0.0 36.1 1.0 C2 C:I3C601 2.0 34.9 1.0 OE1 C:GLU458 3.0 70.0 1.0 C3 C:I3C601 3.0 30.4 1.0 C1 C:I3C601 3.0 33.5 1.0 C10 C:I3C601 3.2 34.2 1.0 C7 C:I3C601 3.3 35.2 1.0 O11 C:I3C601 3.4 35.1 1.0 O9 C:I3C601 3.6 46.7 1.0 CD C:GLU458 3.7 66.7 1.0 O12 C:I3C601 3.9 33.5 1.0 O8 C:I3C601 3.9 31.7 1.0 OE2 C:GLU458 3.9 72.0 1.0 O C:HOH719 4.1 34.1 1.0 C4 C:I3C601 4.4 34.4 1.0 C6 C:I3C601 4.4 37.1 1.0 CA C:GLY457 4.9 66.5 1.0 C5 C:I3C601 4.9 29.0 1.0 CG C:GLU458 4.9 60.7 1.0 O C:HOH701 5.0 22.5 1.0

Iodine binding site 7 out of 15 in the Spirochaeta Thermophila X Module - CBM64 - Mutant G504A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Spirochaeta Thermophila X Module - CBM64 - Mutant G504A within 5.0Å range: probe atom residue distance (Å) B Occ C:I602 b:61.9 occ:0.50 I3 C:I3C602 0.0 61.9 0.5 C6 C:I3C602 2.1 43.5 0.5 C5 C:I3C602 3.0 38.3 0.5 C1 C:I3C602 3.1 37.8 0.5 N13 C:I3C602 3.1 38.2 0.5 C7 C:I3C602 3.3 32.8 0.5 O9 C:I3C602 3.5 26.4 0.5 O8 C:I3C602 4.0 30.8 0.5 C4 C:I3C602 4.4 37.9 0.5 C2 C:I3C602 4.4 36.5 0.5 C3 C:I3C602 5.0 33.7 0.5 O C:HOH742 5.0 36.3 1.0

Iodine binding site 8 out of 15 in the Spirochaeta Thermophila X Module - CBM64 - Mutant G504A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Spirochaeta Thermophila X Module - CBM64 - Mutant G504A within 5.0Å range: probe atom residue distance (Å) B Occ C:I602 b:41.5 occ:0.50 I2 C:I3C602 0.0 41.5 0.5 C4 C:I3C602 2.1 37.9 0.5 C3 C:I3C602 3.0 33.7 0.5 C5 C:I3C602 3.1 38.3 0.5 C10 C:I3C602 3.2 29.8 0.5 N13 C:I3C602 3.3 38.2 0.5 O11 C:I3C602 3.3 25.1 0.5 O12 C:I3C602 4.0 28.2 0.5 C2 C:I3C602 4.4 36.5 0.5 C6 C:I3C602 4.5 43.5 0.5

Iodine binding site 9 out of 15 in the Spirochaeta Thermophila X Module - CBM64 - Mutant G504A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Spirochaeta Thermophila X Module - CBM64 - Mutant G504A within 5.0Å range: probe atom residue distance (Å) B Occ C:I602 b:41.7 occ:0.50 I1 C:I3C602 0.0 41.7 0.5 C2 C:I3C602 2.1 36.5 0.5 C3 C:I3C602 3.0 33.7 0.5 C1 C:I3C602 3.1 37.8 0.5 C10 C:I3C602 3.2 29.8 0.5 O12 C:I3C602 3.3 28.2 0.5 C7 C:I3C602 3.4 32.8 0.5 O8 C:I3C602 3.6 30.8 0.5 CH2 C:TRP488 3.8 23.1 1.0 O11 C:I3C602 3.9 25.1 0.5 CZ2 C:TRP488 4.0 22.6 1.0 O9 C:I3C602 4.0 26.4 0.5 C4 C:I3C602 4.4 37.9 0.5 C6 C:I3C602 4.4 43.5 0.5 OG B:SER534 4.8 32.6 1.0 C5 C:I3C602 5.0 38.3 0.5

Iodine binding site 10 out of 15 in the Spirochaeta Thermophila X Module - CBM64 - Mutant G504A


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Spirochaeta Thermophila X Module - CBM64 - Mutant G504A within 5.0Å range: probe atom residue distance (Å) B Occ D:I601 b:64.4 occ:1.00 I3 D:I3C601 0.0 64.4 1.0 C6 D:I3C601 2.1 49.6 1.0 C1 D:I3C601 3.1 47.0 1.0 C5 D:I3C601 3.1 41.5 1.0 C7 D:I3C601 3.3 48.9 1.0 O8 D:I3C601 3.4 53.5 1.0 N13 D:I3C601 3.4 36.3 1.0 CE D:LYS530 3.8 43.4 1.0 OE1 D:GLU473 3.9 45.7 1.0 O9 D:I3C601 4.0 40.3 1.0 NZ D:LYS530 4.2 45.2 1.0 C2 D:I3C601 4.4 47.2 1.0 C4 D:I3C601 4.5 49.2 1.0 CD D:GLU473 4.5 44.2 1.0 OE2 D:GLU473 4.5 45.4 1.0

A.Schiefner, A.Angelov, W.Liebl, A.Skerra. Structural Basis For Cellulose Binding By the Type A Carbohydrate-Binding Module 64 of Spirochaeta Thermophila. Proteins V. 84 855 2016.
ISSN: ESSN 1097-0134
PubMed: 26868291
DOI: 10.1002/PROT.25010