Iodine in PDB 3njb: Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Smegmatis, Iodide Soak

All present enzymatic activity of Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Smegmatis, Iodide Soak:
4.2.1.17;

The structure of Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Smegmatis, Iodide Soak, PDB code: 3njb was solved by Seattle Structural Genomics Center For Infectious Disease (Ssgcid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.45 / 2.20
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	170.060, 170.060, 170.060, 90.00, 90.00, 90.00
R / Rfree (%)	14.9 / 18.1

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 27;

Binding sites:

The binding sites of Iodine atom in the Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Smegmatis, Iodide Soak (pdb code 3njb). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 27 binding sites of Iodine where determined in the Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Smegmatis, Iodide Soak, PDB code: 3njb:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 27 in the Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Smegmatis, Iodide Soak


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 Enoyl-Coa Hydratase From Mycobacterium Smegmatis, Iodide Soak within 5.0Å range: probe atom residue distance (Å) B Occ A:I313 b:18.0 occ:1.00 N A:ARG307 3.7 20.6 1.0 NH1 A:ARG308 3.9 20.6 1.0 CA A:GLY306 4.2 19.9 1.0 O A:HIS305 4.3 17.4 1.0 N A:ARG308 4.4 20.6 1.0 CG A:ARG308 4.4 20.1 1.0 C A:GLY306 4.5 19.9 1.0 CZ A:ARG308 4.6 22.9 1.0 CA A:ARG307 4.6 20.4 0.5 CA A:ARG307 4.6 20.7 0.5 CB A:ARG307 4.7 20.2 0.5 C A:ARG307 4.7 20.6 1.0 CB A:ARG307 5.0 20.8 0.5

Iodine binding site 2 out of 27 in the Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Smegmatis, Iodide Soak


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 Enoyl-Coa Hydratase From Mycobacterium Smegmatis, Iodide Soak within 5.0Å range: probe atom residue distance (Å) B Occ A:I314 b:34.5 occ:0.67 O A:HOH506 2.2 25.4 1.0 NH2 A:ARG298 3.3 16.0 1.0 O A:HOH429 3.6 23.1 1.0 NH1 A:ARG298 3.9 17.3 1.0 CG2 A:VAL148 3.9 9.1 1.0 CB A:ALA149 3.9 10.1 1.0 CZ A:ARG298 4.0 15.5 1.0 O A:HOH505 4.1 20.9 1.0 CB A:PRO172 4.1 10.9 1.0 CG A:PRO172 4.1 11.4 1.0 CD A:PRO173 4.2 10.3 1.0 CD A:PRO172 4.3 10.4 1.0 CB A:VAL148 4.4 11.6 1.0 CG A:PRO173 4.5 10.3 1.0 O A:ALA73 4.5 16.9 1.0 CG1 A:VAL295 4.8 17.3 1.0 N A:ALA149 5.0 10.2 1.0

Iodine binding site 3 out of 27 in the Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Smegmatis, Iodide Soak


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Smegmatis, Iodide Soak within 5.0Å range: probe atom residue distance (Å) B Occ A:I315 b:36.6 occ:0.59 NE A:ARG307 3.5 16.5 0.5 O A:HOH585 3.5 37.0 1.0 NH1 A:ARG307 3.7 14.8 0.5 CG A:ARG307 3.8 19.3 0.5 CE2 A:TYR146 3.8 20.3 1.0 NH1 A:ARG307 3.8 12.9 0.5 CD2 A:TYR146 3.9 19.1 1.0 CZ A:ARG307 4.0 14.4 0.5 CD A:ARG307 4.0 17.2 0.5 CD A:ARG307 4.4 18.9 0.5 CB A:GLU69 4.4 14.5 1.0 CG A:ARG307 4.5 20.9 0.5 CZ A:ARG307 4.8 13.7 0.5 NE A:ARG307 4.9 13.2 0.5 O A:HOH374 4.9 24.0 1.0

Iodine binding site 4 out of 27 in the Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Smegmatis, Iodide Soak


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Smegmatis, Iodide Soak within 5.0Å range: probe atom residue distance (Å) B Occ A:I316 b:61.6 occ:0.55 I A:IOD323 3.5 54.7 0.3 N A:GLY100 3.6 23.4 1.0 N A:GLU94 3.8 36.2 1.0 CA A:SER99 4.0 21.7 1.0 C A:TYR93 4.1 38.3 1.0 CB A:SER99 4.2 22.4 1.0 CB A:TYR93 4.2 40.0 1.0 CA A:GLU94 4.3 34.9 1.0 N A:TYR93 4.3 41.7 1.0 C A:SER99 4.3 22.5 1.0 CA A:TYR93 4.4 39.9 1.0 CA A:GLY100 4.5 24.3 1.0 O A:TYR93 4.6 37.9 1.0 CB A:GLU94 4.7 36.0 1.0

Iodine binding site 5 out of 27 in the Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Smegmatis, Iodide Soak


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Smegmatis, Iodide Soak within 5.0Å range: probe atom residue distance (Å) B Occ A:I317 b:38.4 occ:0.48 O A:HOH591 3.3 27.1 1.0 CD A:ARG227 3.9 16.9 1.0 CD A:ARG230 3.9 18.3 1.0 O A:ALA226 4.0 15.1 1.0 C A:ALA226 4.2 15.1 1.0 CB A:ALA226 4.2 15.5 1.0 O A:HOH465 4.3 21.1 1.0 CB A:ARG230 4.4 14.9 1.0 N A:ARG227 4.4 14.2 1.0 CA A:ARG227 4.6 14.1 1.0 CG A:ARG227 4.6 16.8 1.0 NH1 A:ARG227 4.6 22.6 1.0 CG A:ARG230 4.8 15.9 1.0 CA A:ALA226 4.8 15.5 1.0 NE A:ARG230 5.0 20.4 1.0 NE A:ARG227 5.0 19.4 1.0 O A:HOH536 5.0 39.2 1.0

Iodine binding site 6 out of 27 in the Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Smegmatis, Iodide Soak


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Smegmatis, Iodide Soak within 5.0Å range: probe atom residue distance (Å) B Occ A:I318 b:33.8 occ:0.44 O A:HOH470 3.3 18.9 1.0 CB A:ASP22 3.7 21.9 1.0 N A:ARG23 3.9 16.9 1.0 CB A:ALA236 3.9 13.5 1.0 CG2 A:VAL24 4.0 10.1 1.0 O A:HOH541 4.2 30.2 1.0 CB A:ARG23 4.4 14.8 1.0 CG A:GLU233 4.5 21.9 1.0 CG A:ASP22 4.6 24.3 1.0 O A:THR21 4.6 18.1 1.0 CA A:ARG23 4.6 15.1 1.0 CA A:GLU233 4.6 14.4 1.0 OD2 A:ASP22 4.7 27.1 1.0 CG A:ARG23 4.8 16.6 1.0 CA A:ASP22 4.8 20.8 1.0 CD A:ARG23 4.8 19.1 1.0 C A:ASP22 4.8 20.2 1.0 N A:VAL24 4.9 11.8 1.0 CB A:GLU233 4.9 15.5 1.0

Iodine binding site 7 out of 27 in the Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Smegmatis, Iodide Soak


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Smegmatis, Iodide Soak within 5.0Å range: probe atom residue distance (Å) B Occ A:I319 b:55.6 occ:0.43 CB A:ALA222 3.8 18.6 1.0 CA A:ALA222 4.6 17.7 1.0

Iodine binding site 8 out of 27 in the Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Smegmatis, Iodide Soak


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Smegmatis, Iodide Soak within 5.0Å range: probe atom residue distance (Å) B Occ A:I320 b:71.7 occ:0.41 O A:HOH402 4.3 14.6 1.0 CG2 A:VAL295 4.4 17.8 1.0 CG1 A:VAL295 4.4 17.3 1.0 CE2 A:PHE291 4.4 32.1 1.0 CD2 A:PHE291 4.6 31.6 1.0 CB A:VAL295 4.6 17.8 1.0 CA A:ARG292 4.6 22.5 1.0 O A:HOH595 4.7 39.2 1.0 CB A:ARG292 4.9 23.6 1.0

Iodine binding site 9 out of 27 in the Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Smegmatis, Iodide Soak


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Smegmatis, Iodide Soak within 5.0Å range: probe atom residue distance (Å) B Occ A:I321 b:50.0 occ:0.40 O A:HOH488 3.0 30.7 1.0 N A:GLU33 3.9 19.6 1.0 CA A:GLU33 4.0 21.2 1.0 CB A:GLU33 4.2 22.2 1.0 CG A:PRO32 4.2 17.3 1.0 CB A:PRO32 4.3 17.8 1.0 C A:PRO32 4.3 18.5 1.0 O A:PRO32 4.7 18.1 1.0 CA A:PRO32 4.9 17.4 1.0

Iodine binding site 10 out of 27 in the Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Smegmatis, Iodide Soak


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Crystal Structure of Enoyl-Coa Hydratase From Mycobacterium Smegmatis, Iodide Soak within 5.0Å range: probe atom residue distance (Å) B Occ A:I322 b:31.0 occ:0.31 O A:HOH383 3.5 16.0 1.0 CA A:GLY258 3.6 16.1 1.0 OG1 A:THR261 3.7 17.6 1.0 N B:ASN256 3.9 19.4 1.0 N A:THR261 4.0 13.8 1.0 C A:GLY258 4.0 15.0 1.0 C B:LEU255 4.0 19.0 1.0 CB A:ALA260 4.0 13.6 1.0 CA B:ASN256 4.1 20.9 1.0 CB B:LEU255 4.1 18.1 1.0 O A:HOH548 4.2 29.9 1.0 O B:LEU255 4.3 19.4 1.0 CB A:THR261 4.3 14.4 1.0 N A:ALA260 4.3 12.9 1.0 O A:GLY258 4.4 14.5 1.0 OD1 B:ASN256 4.4 32.9 1.0 CB B:ASN256 4.5 21.6 1.0 CA A:ALA260 4.6 14.2 1.0 N A:GLY258 4.6 17.7 1.0 N A:VAL259 4.6 13.3 1.0 O B:THR252 4.7 13.6 1.0 CA B:LEU255 4.7 17.8 1.0 C A:ALA260 4.7 13.8 1.0 CA A:THR261 4.7 14.0 1.0 O A:LEU255 4.9 18.0 1.0 CG B:ASN256 5.0 25.3 1.0

J.Abendroth, A.S.Gardberg, J.I.Robinson, J.S.Christensen, B.L.Staker, P.J.Myler, L.J.Stewart, T.E.Edwards. Sad Phasing Using Iodide Ions in A High-Throughput Structural Genomics Environment. J.Struct.Funct.Genom. V. 12 83 2011.
ISSN: ISSN 1345-711X
PubMed: 21359836
DOI: 10.1007/S10969-011-9101-7