Iodine in PDB 4e1l: Crystal Structure of Acetoacetyl-Coa Thiolase (THLA2) From Clostridium Difficile

All present enzymatic activity of Crystal Structure of Acetoacetyl-Coa Thiolase (THLA2) From Clostridium Difficile:
2.3.1.9;

The structure of Crystal Structure of Acetoacetyl-Coa Thiolase (THLA2) From Clostridium Difficile, PDB code: 4e1l was solved by S.M.Anderson, Z.Wawrzak, M.Kudritska, S.N.Peterson, W.F.Anderson, A.Savchenko, Center For Structural Genomics Of Infectious Diseases(Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.05 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	103.320, 78.920, 127.030, 90.00, 112.73, 90.00
R / Rfree (%)	17.5 / 20.7

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 40; Page 5, Binding sites: 41 - 50; Page 6, Binding sites: 51 - 60; Page 7, Binding sites: 61 - 64;

Binding sites:

The binding sites of Iodine atom in the Crystal Structure of Acetoacetyl-Coa Thiolase (THLA2) From Clostridium Difficile (pdb code 4e1l). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 64 binding sites of Iodine where determined in the Crystal Structure of Acetoacetyl-Coa Thiolase (THLA2) From Clostridium Difficile, PDB code: 4e1l:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 64 in the Crystal Structure of Acetoacetyl-Coa Thiolase (THLA2) From Clostridium Difficile


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 Acetoacetyl-Coa Thiolase (THLA2) From Clostridium Difficile within 5.0Å range: probe atom residue distance (Å) B Occ A:I401 b:39.9 occ:0.75 N A:GLY383 3.5 34.3 1.0 ND2 C:ASN64 3.5 31.9 1.0 CA A:GLY381 3.8 42.3 1.0 CD C:ARG67 3.9 41.3 1.0 CA A:GLY383 4.0 33.8 1.0 C A:GLY381 4.0 44.0 1.0 N A:GLY382 4.0 39.4 1.0 CG A:GLN384 4.1 30.7 1.0 CB C:ASN64 4.1 30.6 1.0 CG C:ASN64 4.4 31.4 1.0 O A:ILE380 4.4 39.2 1.0 CD A:GLN384 4.4 34.0 1.0 C A:GLY383 4.4 33.4 1.0 N A:GLN384 4.5 30.0 1.0 O A:HOH741 4.5 62.0 1.0 NE2 A:GLN384 4.6 37.3 1.0 C A:GLY382 4.6 37.8 1.0 CB A:GLN384 4.6 28.0 1.0 NE C:ARG67 4.6 45.0 1.0 O A:GLY381 4.7 42.1 1.0 CA A:GLY382 4.8 38.1 1.0 OE1 A:GLN384 4.9 40.1 1.0 N A:GLY381 4.9 41.1 1.0 CB C:ARG67 5.0 34.4 1.0 CG C:ARG67 5.0 38.6 1.0 O A:HOH604 5.0 43.3 1.0 O C:HOH740 5.0 35.1 1.0

Iodine binding site 2 out of 64 in the Crystal Structure of Acetoacetyl-Coa Thiolase (THLA2) From Clostridium Difficile


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 Acetoacetyl-Coa Thiolase (THLA2) From Clostridium Difficile within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:43.2 occ:0.50 I A:IOD402 0.0 43.2 0.5 I A:IOD402 3.1 83.8 0.5 N A:THR83 3.4 24.5 1.0 ND2 A:ASN64 3.5 34.2 1.0 CG A:ASN64 3.6 35.7 1.0 CD C:LYS86 3.6 39.8 1.0 OD1 A:ASN64 3.8 32.2 1.0 O A:HOH665 3.8 61.6 1.0 CE C:LYS86 3.8 38.6 1.0 NZ C:LYS86 3.8 39.7 1.0 CB A:THR83 4.0 28.6 1.0 OG1 A:THR83 4.1 27.8 1.0 CB A:ASN64 4.2 36.5 1.0 O A:THR83 4.2 23.9 1.0 CA A:THR83 4.2 21.8 1.0 CA A:TYR82 4.2 25.6 1.0 C A:TYR82 4.3 28.0 1.0 CA A:ASN64 4.5 36.2 1.0 CD1 A:TYR82 4.7 34.8 1.0 O A:GLN63 4.7 55.5 1.0 C A:THR83 4.7 24.2 1.0 O A:SER81 4.7 31.6 1.0 O C:ASN85 4.8 31.5 1.0 CB A:TYR82 4.9 26.7 1.0

Iodine binding site 3 out of 64 in the Crystal Structure of Acetoacetyl-Coa Thiolase (THLA2) From Clostridium Difficile


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 Acetoacetyl-Coa Thiolase (THLA2) From Clostridium Difficile within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:83.8 occ:0.50 I A:IOD402 0.0 83.8 0.5 I A:IOD402 3.1 43.2 0.5 CD1 C:LEU87 3.8 47.6 1.0 CG C:LEU87 3.8 45.0 1.0 CA C:LYS86 4.2 31.5 1.0 C C:LYS86 4.2 33.0 1.0 CA C:GLY381 4.4 43.8 1.0 CB C:LEU87 4.4 38.0 1.0 O C:ILE380 4.5 48.7 1.0 O C:LYS86 4.5 34.6 1.0 N C:LEU87 4.5 35.1 1.0 O A:HOH665 4.6 61.6 1.0 ND2 A:ASN64 4.7 34.2 1.0 N C:GLY381 4.7 46.1 1.0 CD C:LYS86 4.7 39.8 1.0 O A:GLN63 4.8 55.5 1.0 C C:ILE380 4.8 44.7 1.0 CB A:ASN64 4.8 36.5 1.0 O C:ASN85 4.9 31.5 1.0 I C:IOD403 4.9 44.5 0.8 CB C:LYS86 5.0 32.7 1.0 CG A:ASN64 5.0 35.7 1.0

Iodine binding site 4 out of 64 in the Crystal Structure of Acetoacetyl-Coa Thiolase (THLA2) From Clostridium Difficile


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 Acetoacetyl-Coa Thiolase (THLA2) From Clostridium Difficile within 5.0Å range: probe atom residue distance (Å) B Occ A:I403 b:28.6 occ:0.50 O A:HOH685 3.5 38.3 1.0 ND2 A:ASN317 3.5 26.8 1.0 CB A:CYS88 3.9 37.3 0.5 N A:CYS379 3.9 22.0 1.0 CB A:CYS88 3.9 37.1 0.5 CB A:LEU378 4.0 24.3 1.0 CB A:ASN317 4.0 25.9 1.0 SG A:CYS88 4.1 33.9 0.5 CB A:ALA319 4.1 37.3 1.0 CB A:CYS379 4.1 27.4 1.0 NE2 A:HIS349 4.2 25.6 1.0 CD1 A:LEU378 4.2 21.5 1.0 CG A:ASN317 4.3 28.6 1.0 SG A:CYS379 4.3 38.4 1.0 CG A:LEU378 4.4 27.7 1.0 O A:HOH507 4.5 40.7 1.0 CE1 A:HIS349 4.5 24.3 1.0 CA A:CYS379 4.6 26.3 1.0 O A:ASN317 4.7 29.3 1.0 SG A:CYS88 4.7 50.5 0.5 CA A:LEU378 4.7 25.2 1.0 C A:LEU378 4.8 23.4 1.0 N A:ALA319 4.8 31.1 1.0 O A:CYS379 4.9 21.3 1.0 C A:ASN317 4.9 25.7 1.0

Iodine binding site 5 out of 64 in the Crystal Structure of Acetoacetyl-Coa Thiolase (THLA2) From Clostridium Difficile


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 Acetoacetyl-Coa Thiolase (THLA2) From Clostridium Difficile within 5.0Å range: probe atom residue distance (Å) B Occ A:I404 b:37.3 occ:1.00 NZ A:LYS216 3.6 41.8 1.0 O A:HOH536 3.6 31.1 1.0 CB A:PHE195 3.7 28.3 1.0 N A:PHE195 3.7 29.9 1.0 CA A:ASN193 3.8 36.2 1.0 C A:ASN193 3.9 34.5 1.0 CD A:LYS216 4.1 35.6 1.0 CA A:PHE195 4.1 30.7 1.0 CD2 A:PHE195 4.1 31.1 1.0 O A:HOH658 4.1 49.3 1.0 N A:LYS196 4.2 30.7 1.0 N A:ARG194 4.2 30.6 1.0 CA A:ILE190 4.3 35.1 1.0 C A:PHE195 4.3 33.7 1.0 O A:ASN193 4.3 33.7 1.0 O A:ILE190 4.4 38.6 1.0 CG A:PHE195 4.4 26.9 1.0 CE A:LYS216 4.4 40.0 1.0 CG2 A:ILE190 4.6 35.2 1.0 CG1 A:ILE190 4.6 33.7 1.0 CB A:ASN193 4.7 40.6 1.0 CB A:ILE190 4.7 36.0 1.0 O A:HOH550 4.7 38.6 1.0 N A:ASN193 4.8 34.5 1.0 C A:ILE190 4.8 38.5 1.0 OD1 A:ASN193 4.8 53.3 1.0 C A:ARG194 4.9 32.4 1.0 CA A:LYS196 4.9 33.2 1.0 CD1 A:ILE199 4.9 34.1 1.0 O A:ALA189 5.0 34.6 1.0

Iodine binding site 6 out of 64 in the Crystal Structure of Acetoacetyl-Coa Thiolase (THLA2) From Clostridium Difficile


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 Acetoacetyl-Coa Thiolase (THLA2) From Clostridium Difficile within 5.0Å range: probe atom residue distance (Å) B Occ A:I405 b:48.9 occ:0.50 O A:HOH615 3.4 68.6 1.0 N A:ASN44 3.7 34.6 1.0 O A:GLY42 3.9 36.4 1.0 O A:HOH701 4.0 49.4 1.0 CD2 A:LEU268 4.1 37.8 1.0 CB A:ASN44 4.2 44.3 1.0 CA A:LEU43 4.3 33.5 1.0 CD1 A:LEU43 4.3 33.0 1.0 O A:HOH700 4.5 62.0 1.0 C A:LEU43 4.5 35.2 1.0 CD1 A:LEU268 4.5 36.8 1.0 CA A:ASN44 4.6 38.1 1.0 CG A:GLU47 4.7 38.6 1.0 CG A:LEU268 4.7 35.6 1.0 CB A:LEU268 4.7 36.2 1.0 C A:GLY42 4.8 35.5 1.0 O A:LEU268 5.0 43.3 1.0

Iodine binding site 7 out of 64 in the Crystal Structure of Acetoacetyl-Coa Thiolase (THLA2) From Clostridium Difficile


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 Acetoacetyl-Coa Thiolase (THLA2) From Clostridium Difficile within 5.0Å range: probe atom residue distance (Å) B Occ A:I406 b:50.6 occ:0.75 N A:GLN263 3.6 40.5 1.0 N A:ASP3 3.6 48.1 1.0 CB A:LYS2 3.7 59.4 1.0 CA A:LYS2 3.9 59.2 1.0 CB A:GLN263 3.9 47.4 1.0 CG A:LYS2 3.9 60.8 1.0 N A:GLN262 4.0 36.3 1.0 CB A:GLN262 4.1 37.3 1.0 O A:HOH728 4.2 63.8 1.0 O A:ASP3 4.3 40.2 1.0 C A:LYS2 4.3 53.5 1.0 CB A:SER261 4.3 35.4 1.0 CA A:GLN263 4.4 42.2 1.0 CA A:GLN262 4.4 38.1 1.0 CD A:LYS2 4.5 61.1 1.0 C A:GLN262 4.5 40.6 1.0 CA A:ASP3 4.6 46.9 1.0 CB A:ASP3 4.7 52.2 1.0 C A:SER261 4.7 35.3 1.0 OE1 A:GLN263 4.8 60.8 1.0 OG A:SER261 4.8 37.9 1.0 CA A:SER261 4.9 34.6 1.0 C A:ASP3 4.9 42.4 1.0

Iodine binding site 8 out of 64 in the Crystal Structure of Acetoacetyl-Coa Thiolase (THLA2) From Clostridium Difficile


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 Acetoacetyl-Coa Thiolase (THLA2) From Clostridium Difficile within 5.0Å range: probe atom residue distance (Å) B Occ A:I407 b:48.2 occ:0.50 NZ A:LYS328 3.2 64.1 1.0 O A:HOH541 3.5 36.1 1.0 CA A:LEU178 3.8 32.5 1.0 CB A:LEU178 4.0 34.2 1.0 N A:LEU178 4.1 33.4 1.0 CG A:LEU178 4.3 34.3 1.0 O A:HOH629 4.3 40.7 1.0 CD1 A:LEU178 4.3 34.5 1.0 CG A:LYS177 4.4 40.4 1.0 CE A:LYS328 4.5 59.2 1.0 C A:LYS177 4.6 33.5 1.0 O A:HOH688 4.7 65.1 1.0 CD2 A:LEU325 4.7 36.4 1.0 O A:LYS177 4.7 31.0 1.0 CG A:GLU181 5.0 32.4 1.0 OG A:SER335 5.0 57.2 1.0

Iodine binding site 9 out of 64 in the Crystal Structure of Acetoacetyl-Coa Thiolase (THLA2) From Clostridium Difficile


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 Acetoacetyl-Coa Thiolase (THLA2) From Clostridium Difficile within 5.0Å range: probe atom residue distance (Å) B Occ A:I408 b:29.6 occ:0.33 I A:IOD408 0.0 29.6 0.3 NZ C:LYS86 3.3 39.7 1.0 I A:IOD408 3.4 44.1 0.3 NZ A:LYS86 3.4 58.5 1.0 I A:IOD408 3.6 60.6 0.3 N C:ASN85 3.7 27.1 1.0 N A:ASN85 3.7 25.7 1.0 O A:ASN85 3.9 41.2 1.0 O A:THR83 4.0 23.9 1.0 O C:ASN85 4.1 31.5 1.0 O C:THR83 4.1 23.4 1.0 CA A:VAL84 4.4 24.4 1.0 CE C:LYS86 4.4 38.6 1.0 CA C:VAL84 4.4 24.3 1.0 CA C:ASN85 4.5 32.0 1.0 C A:ASN85 4.5 39.7 1.0 CA A:ASN85 4.5 32.3 1.0 C C:VAL84 4.6 26.3 1.0 C C:ASN85 4.6 31.1 1.0 C A:VAL84 4.6 24.8 1.0 CB C:ASN85 4.6 35.7 1.0 CE A:LYS86 4.6 61.5 1.0 CB A:ASN85 4.7 38.6 1.0 O A:HOH628 4.9 41.1 1.0

Iodine binding site 10 out of 64 in the Crystal Structure of Acetoacetyl-Coa Thiolase (THLA2) From Clostridium Difficile


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 Acetoacetyl-Coa Thiolase (THLA2) From Clostridium Difficile within 5.0Å range: probe atom residue distance (Å) B Occ A:I408 b:44.1 occ:0.33 I A:IOD408 0.0 44.1 0.3 I A:IOD408 2.3 60.6 0.3 O C:HOH582 3.1 40.4 1.0 I A:IOD408 3.4 29.6 0.3 CE C:LYS86 3.6 38.6 1.0 NZ C:LYS86 3.7 39.7 1.0 CD1 C:LEU97 4.3 29.3 1.0 CG1 C:VAL84 4.3 28.1 1.0 CD1 A:LEU97 4.5 26.0 1.0 CG C:LYS86 4.5 36.8 1.0 CG2 A:VAL84 4.6 27.6 1.0 CD C:LYS86 4.7 39.8 1.0 CG2 C:VAL84 4.7 24.2 1.0 O A:THR83 4.7 23.9 1.0 CB C:VAL84 4.9 25.3 1.0 CA C:VAL84 5.0 24.3 1.0

S.M.Anderson, Z.Wawrzak, M.Kudritska, S.N.Peterson, W.F.Anderson, A.Savchenko, Center For Structural Genomics Of Infectious Diseases(Csgid). N/A N/A.