Iodine in PDB 1cqw: Nai Cocrystallised with Haloalkane Dehalogenase From A Rhodococcus Species

All present enzymatic activity of Nai Cocrystallised with Haloalkane Dehalogenase From A Rhodococcus Species:
3.8.1.5;

The structure of Nai Cocrystallised with Haloalkane Dehalogenase From A Rhodococcus Species, PDB code: 1cqw was solved by J.Newman, T.S.Peat, R.Richard, L.Kan, P.E.Swanson, J.A.Affholter, I.H.Holmes, J.F.Schindler, C.J.Unkefer, T.C.Terwilliger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	12.90 / 1.50
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	92.550, 79.230, 42.650, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 18.8

The binding sites of Iodine atom in the Nai Cocrystallised with Haloalkane Dehalogenase From A Rhodococcus Species (pdb code 1cqw). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Nai Cocrystallised with Haloalkane Dehalogenase From A Rhodococcus Species, PDB code: 1cqw:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Nai Cocrystallised with Haloalkane Dehalogenase From A Rhodococcus Species


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Nai Cocrystallised with Haloalkane Dehalogenase From A Rhodococcus Species within 5.0Å range: probe atom residue distance (Å) B Occ A:I321 b:12.9 occ:0.59 NE1 A:TRP118 3.5 7.1 1.0 ND2 A:ASN52 3.7 7.2 1.0 N A:PRO217 3.7 9.1 1.0 CA A:PRO217 3.8 9.2 1.0 CD1 A:ILE220 3.8 10.6 0.7 CZ A:PHE179 3.8 9.5 1.0 CD1 A:TRP118 4.0 7.1 1.0 CD A:PRO217 4.0 9.1 1.0 C A:PHE216 4.0 9.1 1.0 CB A:PRO217 4.0 9.2 1.0 O A:HOH568 4.1 31.6 0.3 CB A:PHE216 4.1 8.8 1.0 O A:HOH567 4.1 30.6 0.6 O A:HOH569 4.1 31.5 0.5 CG1 A:ILE220 4.2 10.6 0.9 CE1 A:PHE179 4.2 9.5 1.0 CB A:ASN52 4.2 7.1 1.0 CE2 A:PHE160 4.2 11.8 1.0 O A:PHE216 4.3 9.0 1.0 CG A:ASN52 4.5 7.1 1.0 OD1 A:ASP117 4.5 7.4 0.6 OD2 A:ASP117 4.7 7.4 1.0 CA A:PHE216 4.7 9.0 1.0 CG A:PRO217 4.7 9.2 1.0 CE2 A:PHE179 4.8 9.5 0.9 CE2 A:TRP118 4.8 7.1 1.0

Iodine binding site 2 out of 2 in the Nai Cocrystallised with Haloalkane Dehalogenase From A Rhodococcus Species


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Nai Cocrystallised with Haloalkane Dehalogenase From A Rhodococcus Species within 5.0Å range: probe atom residue distance (Å) B Occ A:I322 b:16.7 occ:0.53 SG A:CYS187 3.0 12.2 0.6 CB A:CYS187 3.7 11.3 1.0 CG1 A:VAL183 3.7 10.9 0.9 CB A:HIS283 3.7 7.9 0.8 CG A:HIS283 4.0 7.9 1.0 CZ A:PHE160 4.2 11.8 0.9 CD2 A:HIS283 4.3 8.0 0.9 O A:HOH569 4.3 31.5 0.5 CG1 A:VAL256 4.4 9.5 0.9 CE1 A:PHE160 4.4 11.8 1.0 CG2 A:VAL256 4.5 9.4 1.0 O A:HOH567 4.6 30.6 0.6 CE1 A:TYR284 4.6 7.5 0.9 CB A:VAL256 4.8 9.4 1.0 ND1 A:HIS283 4.8 7.9 1.0 OH A:TYR284 4.9 7.7 0.9 O A:VAL183 4.9 11.1 1.0

J.Newman, T.S.Peat, R.Richard, L.Kan, P.E.Swanson, J.A.Affholter, I.H.Holmes, J.F.Schindler, C.J.Unkefer, T.C.Terwilliger. Haloalkane Dehalogenases: Structure of A Rhodococcus Enzyme. Biochemistry V. 38 16105 1999.
ISSN: ISSN 0006-2960
PubMed: 10587433
DOI: 10.1021/BI9913855