Iodine in PDB 1qk0: CEL6A with A Non-Hydrolysable Cellotetraose

All present enzymatic activity of CEL6A with A Non-Hydrolysable Cellotetraose:
3.2.1.91;

The structure of CEL6A with A Non-Hydrolysable Cellotetraose, PDB code: 1qk0 was solved by J.-Y.Zou, T.A.Jones, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.500, 74.690, 91.140, 90.00, 103.19, 90.00
R / Rfree (%)	18.1 / 22.1

The structure of CEL6A with A Non-Hydrolysable Cellotetraose also contains other interesting chemical elements:

Cobalt

(Co)

2 atoms

The binding sites of Iodine atom in the CEL6A with A Non-Hydrolysable Cellotetraose (pdb code 1qk0). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the CEL6A with A Non-Hydrolysable Cellotetraose, PDB code: 1qk0:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the CEL6A with A Non-Hydrolysable Cellotetraose


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of CEL6A with A Non-Hydrolysable Cellotetraose within 5.0Å range: probe atom residue distance (Å) B Occ A:I901 b:24.5 occ:1.00 I A:IOB901 0.0 24.5 1.0 CE1 A:IOB901 2.1 22.4 1.0 CZ A:IOB901 3.1 22.1 1.0 CD1 A:IOB901 3.1 21.8 1.0 O A:ALA180 3.4 19.2 1.0 CB A:ALA178 3.5 17.7 1.0 O A:HOH2063 3.6 24.3 1.0 O A:HOH2223 3.7 15.1 1.0 O A:HOH2058 4.1 8.1 1.0 CA A:SER181 4.1 18.6 1.0 CB A:ASP175 4.2 13.1 1.0 C A:ALA180 4.4 19.3 1.0 CG A:ASP175 4.4 13.7 1.0 CE2 A:IOB901 4.4 22.2 1.0 O A:HOH2065 4.4 23.2 1.0 CG A:IOB901 4.4 21.8 1.0 O A:HOH2231 4.5 14.2 1.0 OD2 A:ASP175 4.6 14.2 1.0 O A:HOH2066 4.6 12.1 1.0 N A:SER181 4.7 18.9 1.0 CB A:SER181 4.8 18.6 1.0 OD1 A:ASP175 4.9 12.8 1.0 N A:ASN182 4.9 18.1 1.0 CD2 A:IOB901 4.9 21.7 1.0 CA A:ALA178 5.0 18.1 1.0 OG A:SER181 5.0 18.4 1.0

Iodine binding site 2 out of 3 in the CEL6A with A Non-Hydrolysable Cellotetraose


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of CEL6A with A Non-Hydrolysable Cellotetraose within 5.0Å range: probe atom residue distance (Å) B Occ B:I899 b:46.2 occ:1.00 O B:ALA180 3.0 19.3 1.0 O B:HOH2190 3.3 24.1 1.0 CB B:ALA178 3.6 17.4 1.0 CB B:IOB901 3.6 30.4 1.0 O B:HOH2198 3.6 26.9 1.0 CG B:ASP175 3.8 14.6 1.0 CB B:ASP175 3.9 14.1 1.0 OD2 B:ASP175 3.9 14.2 1.0 O B:HOH2046 4.0 14.2 1.0 C B:ALA180 4.1 19.0 1.0 OD1 B:ASP175 4.2 14.6 1.0 CD1 B:IOB901 4.3 32.4 1.0 CA B:SER181 4.3 18.5 1.0 O B:IOB901 4.4 28.0 1.0 CG B:IOB901 4.5 31.2 1.0 O B:HOH2236 4.5 7.7 1.0 CH2 B:TRP367 4.7 15.3 1.0 OD2 B:ASP412 4.7 20.7 1.0 N B:SER181 4.7 18.7 1.0 CB B:SER181 4.8 18.4 1.0 OD2 B:ASP221 4.9 14.6 1.0 C5 B:XYS902 4.9 23.5 1.0 OH B:TYR169 4.9 11.3 1.0 O5 B:XYS902 5.0 25.0 1.0

Iodine binding site 3 out of 3 in the CEL6A with A Non-Hydrolysable Cellotetraose


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of CEL6A with A Non-Hydrolysable Cellotetraose within 5.0Å range: probe atom residue distance (Å) B Occ B:I901 b:34.2 occ:1.00 I B:IOB901 0.0 34.2 1.0 CE1 B:IOB901 2.1 33.0 1.0 CD1 B:IOB901 3.1 32.4 1.0 CZ B:IOB901 3.1 32.5 1.0 O B:HOH2197 3.6 22.2 1.0 NE1 B:TRP367 3.7 15.4 1.0 CA B:ALA178 4.0 17.7 1.0 CE2 B:TRP367 4.3 15.5 1.0 CB B:ALA178 4.3 17.4 1.0 CD1 B:TRP367 4.3 15.6 1.0 O B:ALA177 4.3 16.8 1.0 N B:ALA178 4.4 17.4 1.0 CE2 B:IOB901 4.4 31.6 1.0 CG B:IOB901 4.4 31.2 1.0 CE1 B:HIS414 4.5 20.1 1.0 C B:ALA177 4.5 16.6 1.0 O B:HOH2049 4.5 7.8 1.0 NE2 B:HIS414 4.6 19.9 1.0 CZ2 B:TRP367 4.6 15.5 1.0 O B:HOH2170 4.7 23.3 1.0 ND1 B:HIS414 4.8 20.1 1.0 CD2 B:IOB901 5.0 31.2 1.0

J.-Y.Zou, G.J.Kleywegt, J.Stahlberg, H.Driguez, W.Nerinckx, M.Claeyssens, A.Koivula, T.T.Teeri, T.A.Jones. Crystallographic Evidence For Substrate Ring Distortion and Protein Conformational Changes During Catalysis in Cellobiohydrolase CEL6A From Trichoderma Reesei Structure V. 7 1035 1999.
ISSN: ISSN 0969-2126
PubMed: 10508787
DOI: 10.1016/S0969-2126(99)80171-3