Iodine in PDB 4r1t: Crystal Structure of Petunia Hydrida Cinnamoyl-Coa Reductase

The structure of Crystal Structure of Petunia Hydrida Cinnamoyl-Coa Reductase, PDB code: 4r1t was solved by J.P.Noel, G.V.Louie, M.E.Bowman, E.K.Bomati, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.85 / 1.70
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	127.844, 127.844, 80.016, 90.00, 90.00, 120.00
R / Rfree (%)	17.6 / 19.5

The binding sites of Iodine atom in the Crystal Structure of Petunia Hydrida Cinnamoyl-Coa Reductase (pdb code 4r1t). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Crystal Structure of Petunia Hydrida Cinnamoyl-Coa Reductase, PDB code: 4r1t:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Crystal Structure of Petunia Hydrida Cinnamoyl-Coa Reductase


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Petunia Hydrida Cinnamoyl-Coa Reductase within 5.0Å range: probe atom residue distance (Å) B Occ A:I401 b:37.4 occ:0.49 I1 A:I2I401 0.0 37.4 0.5 SG A:CYS158 2.2 31.1 0.3 I2 A:I2I401 2.7 79.4 0.5 HA2 A:GLY125 3.1 27.3 1.0 HB2 A:CYS158 3.3 42.9 0.7 O A:HOH587 3.3 32.3 1.0 HG2 A:MET129 3.4 57.0 1.0 HD22 A:ASN155 3.4 50.3 1.0 HD2 A:TYR157 3.5 37.4 1.0 HE2 A:MET129 3.9 74.9 1.0 CB A:CYS158 4.0 34.2 0.3 HG3 A:MET129 4.0 57.0 1.0 CA A:GLY125 4.0 22.8 1.0 HB3 A:TYR128 4.1 29.6 1.0 CG A:MET129 4.2 47.5 1.0 CB A:CYS158 4.2 35.7 0.7 ND2 A:ASN155 4.2 41.9 1.0 HA3 A:GLY125 4.2 27.3 1.0 HE2 A:TYR157 4.3 32.4 1.0 CD2 A:TYR157 4.3 31.1 1.0 O A:HOH669 4.4 47.3 1.0 HG23 A:ILE124 4.4 29.1 1.0 HB2 A:CYS158 4.4 41.0 0.3 HA A:CYS158 4.4 35.2 0.7 HB3 A:CYS158 4.4 41.0 0.3 HD1 A:TYR128 4.5 43.6 1.0 HE3 A:MET129 4.5 74.9 1.0 HB3 A:CYS158 4.6 42.9 0.7 CE A:MET129 4.6 62.4 1.0 N A:GLY125 4.7 19.3 1.0 OD1 A:ASN155 4.7 41.2 1.0 CE2 A:TYR157 4.7 27.0 1.0 H A:CYS158 4.7 33.6 0.3 CA A:CYS158 4.7 29.4 0.3 CA A:CYS158 4.7 27.6 0.7 HD21 A:ASN155 4.7 50.3 1.0 CG A:ASN155 4.9 42.0 1.0 O A:ILE124 4.9 20.9 1.0 N A:CYS158 4.9 28.0 1.0 H A:MET129 4.9 33.9 1.0 O A:GLY125 4.9 25.1 1.0 HB3 A:TYR157 5.0 39.1 1.0 HB2 A:MET129 5.0 48.9 1.0

Iodine binding site 2 out of 2 in the Crystal Structure of Petunia Hydrida Cinnamoyl-Coa Reductase


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of Petunia Hydrida Cinnamoyl-Coa Reductase within 5.0Å range: probe atom residue distance (Å) B Occ A:I401 b:79.4 occ:0.49 I2 A:I2I401 0.0 79.4 0.5 I1 A:I2I401 2.7 37.4 0.5 HG23 A:ILE124 3.0 29.1 1.0 O A:HOH669 3.2 47.3 1.0 HE22 A:GLN219 3.4 69.8 1.0 HG21 A:ILE124 3.5 29.1 1.0 O A:HOH544 3.6 39.5 1.0 CG2 A:ILE124 3.7 24.3 1.0 HG13 A:ILE124 3.8 34.6 1.0 HG12 A:ILE124 3.8 34.6 1.0 HB3 A:TYR128 4.0 29.6 1.0 OE1 A:GLN219 4.1 60.0 1.0 CG1 A:ILE124 4.2 28.8 1.0 NE2 A:GLN219 4.2 58.2 1.0 HA2 A:GLY125 4.3 27.3 1.0 HG22 A:ILE124 4.4 29.1 1.0 HB2 A:TYR128 4.4 29.6 1.0 HD1 A:TYR128 4.5 43.6 1.0 CB A:ILE124 4.5 24.5 1.0 O A:HOH670 4.6 46.6 1.0 CB A:TYR128 4.6 24.7 1.0 CD A:GLN219 4.6 55.4 1.0 HE2 A:TYR157 4.7 32.4 1.0 C A:ILE124 4.7 19.0 1.0 O A:ILE124 4.8 20.9 1.0 N A:GLY125 4.8 19.3 1.0 HE2 A:MET129 4.8 74.9 1.0 SG A:CYS158 4.8 31.1 0.3 O A:HOH587 4.8 32.3 1.0 CD1 A:TYR128 4.8 36.4 1.0 CG A:TYR128 4.9 27.7 1.0 HE21 A:GLN219 4.9 69.8 1.0 CA A:GLY125 5.0 22.8 1.0

H.Pan, R.Zhou, G.V.Louie, J.K.Muhlemann, E.K.Bomati, M.E.Bowman, N.Dudareva, R.A.Dixon, J.P.Noel, X.Wang. Structural Studies of Cinnamoyl-Coa Reductase and Cinnamyl-Alcohol Dehydrogenase, Key Enzymes of Monolignol Biosynthesis. Plant Cell V. 26 3709 2014.
ISSN: ISSN 1040-4651
PubMed: 25217505
DOI: 10.1105/TPC.114.127399