Iodine in PDB 6s2q: Mycobacterial Hydrolase 1

All present enzymatic activity of Mycobacterial Hydrolase 1:
3.1.3.70; 3.1.3.85;

The structure of Mycobacterial Hydrolase 1, PDB code: 6s2q was solved by T.B.Cereija, F.Vilela, S.Macedo-Ribeiro, P.J.B.Pereira, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.03 / 2.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	96.955, 46.103, 103.247, 90.00, 104.29, 90.00
R / Rfree (%)	18.7 / 23.3

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 23;

Binding sites:

The binding sites of Iodine atom in the Mycobacterial Hydrolase 1 (pdb code 6s2q). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 23 binding sites of Iodine where determined in the Mycobacterial Hydrolase 1, PDB code: 6s2q:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 23 in the Mycobacterial Hydrolase 1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Mycobacterial Hydrolase 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:I301 b:48.5 occ:1.00 NH2 A:ARG123 3.2 27.7 0.5 OG1 A:THR85 3.5 26.9 1.0 OE2 A:GLU84 3.7 27.1 1.0 CD A:GLU84 3.7 26.3 1.0 O A:HOH424 3.8 33.4 1.0 CB A:THR85 3.9 27.4 1.0 OE1 A:GLU84 3.9 26.0 1.0 CZ2 A:TRP109 4.0 49.1 1.0 CH2 A:TRP109 4.0 51.5 1.0 CZ A:ARG123 4.1 28.2 0.5 O A:HOH448 4.1 53.9 1.0 CA A:GLY161 4.2 25.4 1.0 NH1 A:ARG123 4.2 28.5 0.5 CG A:GLU84 4.3 26.4 1.0 CD2 A:LEU87 4.3 31.4 1.0 N A:GLY161 4.4 24.3 1.0 CD1 A:LEU87 4.6 31.8 1.0 CG A:LEU87 4.8 31.3 1.0 CG2 A:THR85 4.8 28.7 1.0 N A:THR85 4.9 27.9 1.0 CA A:THR85 5.0 28.4 1.0

Iodine binding site 2 out of 23 in the Mycobacterial Hydrolase 1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Mycobacterial Hydrolase 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:I302 b:82.3 occ:1.00 NE2 A:GLN13 3.6 44.5 1.0 ND2 A:ASN186 4.0 32.8 1.0 O A:ASN17 4.1 43.5 1.0 C A:ASN17 4.2 42.5 1.0 CB A:ASN17 4.2 40.2 1.0 N A:VAL18 4.3 40.2 1.0 CG A:GLN13 4.3 39.1 1.0 CD A:GLN13 4.5 42.8 1.0 CA A:VAL18 4.5 44.0 1.0 CG2 A:VAL18 4.7 45.5 1.0 CA A:ASN17 4.8 39.9 1.0

Iodine binding site 3 out of 23 in the Mycobacterial Hydrolase 1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Mycobacterial Hydrolase 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:I303 b:80.9 occ:0.73 NE A:ARG106 3.1 63.0 1.0 CE1 A:HIS95 3.7 66.0 1.0 NE2 A:HIS95 3.7 67.6 1.0 CD A:ARG106 3.8 61.4 1.0 CG A:ARG106 3.9 58.4 1.0 CZ3 A:TRP109 3.9 52.6 1.0 CZ A:ARG106 4.0 65.1 1.0 NH2 A:ARG106 4.1 66.7 1.0 ND1 A:HIS95 4.3 66.8 1.0 CD2 A:HIS95 4.3 69.5 1.0 CE A:MET22 4.4 43.2 1.0 CE3 A:TRP109 4.5 51.2 1.0 CG A:HIS95 4.6 69.0 1.0 O A:HOH431 4.8 45.3 1.0 CH2 A:TRP109 5.0 51.5 1.0

Iodine binding site 4 out of 23 in the Mycobacterial Hydrolase 1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Mycobacterial Hydrolase 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:I304 b:67.1 occ:1.00 NH2 A:ARG21 3.0 56.5 1.0 NH1 C:ARG21 3.1 54.2 1.0 CA C:GLY19 3.8 43.8 1.0 CA A:GLY19 4.0 46.6 1.0 CD C:ARG21 4.2 46.4 1.0 CD A:ARG21 4.2 48.9 1.0 CZ A:ARG21 4.2 55.8 1.0 CZ C:ARG21 4.2 53.5 1.0 N C:GLY19 4.6 41.6 1.0 O C:ASP15 4.6 43.5 1.0 C C:GLY19 4.6 42.7 1.0 NE A:ARG21 4.6 52.3 1.0 NE C:ARG21 4.6 49.9 1.0 N A:GLY19 4.7 44.8 1.0 O C:GLY19 4.7 45.1 1.0 O A:ASP15 4.7 46.4 1.0 CB A:ARG21 4.8 44.9 1.0 C A:GLY19 4.8 45.4 1.0 CB C:ARG21 4.9 42.0 1.0 O A:GLY19 5.0 47.5 1.0

Iodine binding site 5 out of 23 in the Mycobacterial Hydrolase 1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Mycobacterial Hydrolase 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:I305 b:95.5 occ:1.00 O A:HOH447 3.8 42.8 1.0 CG2 A:THR28 3.9 37.3 1.0 N A:GLU29 4.0 43.3 1.0 NH2 C:ARG21 4.0 56.8 1.0 CB A:THR28 4.0 37.1 1.0 CA A:THR28 4.1 38.2 1.0 CE1 A:TYR16 4.2 42.1 1.0 OD2 A:ASP15 4.3 48.8 1.0 OE1 C:GLN97 4.5 56.6 1.0 CD1 A:TYR16 4.6 40.8 1.0 C A:THR28 4.6 38.4 1.0 CB A:GLU29 4.7 46.4 1.0 CG A:GLU29 4.9 47.2 1.0 CA A:GLU29 4.9 44.5 1.0

Iodine binding site 6 out of 23 in the Mycobacterial Hydrolase 1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Mycobacterial Hydrolase 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:I306 b:54.5 occ:0.29 CE1 A:PHE202 0.8 53.2 0.5 CZ A:PHE202 1.2 51.7 0.5 CD1 A:PHE202 1.9 57.3 0.5 CE2 A:PHE202 2.3 55.0 0.5 CG A:PHE202 2.8 59.8 0.5 CD2 A:PHE202 2.9 58.2 0.5 NE1 A:TRP207 3.9 44.6 1.0 O A:PHE202 4.1 60.4 0.5 O A:PHE202 4.2 60.8 0.5 CZ2 A:TRP207 4.2 44.0 1.0 CB A:PHE202 4.2 64.7 0.5 CG1 A:VAL134 4.2 37.5 1.0 CA A:ALA135 4.2 42.5 1.0 CD2 A:LEU170 4.3 35.1 1.0 CG2 A:VAL138 4.3 44.1 1.0 N A:ALA135 4.3 39.6 1.0 CB A:PHE202 4.3 65.1 0.5 CB A:ALA135 4.4 42.8 1.0 CE2 A:TRP207 4.4 43.2 1.0 CD1 A:ILE205 4.5 59.2 1.0 C A:PHE202 4.6 63.7 0.5 C A:VAL134 4.6 40.0 1.0 C A:PHE202 4.6 63.9 0.5 CA A:PHE202 4.7 65.8 0.5 CA A:PHE202 4.7 66.1 0.5 CB A:VAL134 4.8 36.0 1.0 O A:VAL134 4.8 41.9 1.0 NH1 A:ARG131 4.9 43.5 1.0

Iodine binding site 7 out of 23 in the Mycobacterial Hydrolase 1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Mycobacterial Hydrolase 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:I307 b:30.4 occ:1.00 NE2 A:HIS11 2.8 26.6 1.0 OE2 A:GLU84 3.0 27.1 1.0 CE1 A:HIS11 3.6 27.9 1.0 NE2 A:GLN23 3.6 34.5 1.0 O A:HOH424 3.7 33.4 1.0 CD2 A:HIS11 3.8 27.7 1.0 CD A:GLU84 4.0 26.3 1.0 CB A:HIS159 4.0 25.1 1.0 NH2 A:ARG60 4.1 27.1 1.0 ND1 A:HIS159 4.1 26.7 1.0 O A:HOH444 4.1 42.7 1.0 N A:GLY160 4.2 24.8 1.0 NE A:ARG60 4.2 28.8 1.0 NE A:ARG10 4.2 29.2 1.0 NH2 A:ARG10 4.4 28.7 1.0 CG A:GLU84 4.4 26.4 1.0 CA A:HIS159 4.6 25.6 1.0 CG A:HIS159 4.6 26.1 1.0 O A:HOH435 4.6 42.2 1.0 CZ A:ARG60 4.6 28.4 1.0 CZ A:ARG10 4.8 30.1 1.0 ND2 A:ASN17 4.8 37.7 1.0 ND1 A:HIS11 4.8 29.7 1.0 CD A:GLN23 4.9 35.2 1.0 C A:HIS159 4.9 25.4 1.0 CG A:HIS11 4.9 29.7 1.0 OE1 A:GLU84 5.0 26.0 1.0

Iodine binding site 8 out of 23 in the Mycobacterial Hydrolase 1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Mycobacterial Hydrolase 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:I301 b:63.5 occ:1.00 NH2 B:ARG123 3.7 35.5 1.0 OG1 B:THR85 3.8 50.0 1.0 CB B:THR85 3.9 49.9 1.0 CD B:GLU84 4.0 46.5 1.0 OE2 B:GLU84 4.0 47.4 1.0 NH1 B:ARG123 4.0 47.8 1.0 CD2 B:LEU87 4.1 49.3 1.0 CA B:GLY161 4.1 40.4 1.0 CH2 B:TRP109 4.2 58.0 1.0 OE1 B:GLU84 4.2 45.6 1.0 O B:HOH417 4.3 52.2 1.0 CZ2 B:TRP109 4.3 55.4 1.0 CZ B:ARG123 4.4 40.5 1.0 CG B:GLU84 4.5 46.7 1.0 N B:GLY161 4.5 41.1 1.0 CD1 B:LEU87 4.6 50.2 1.0 CG B:LEU87 4.7 49.7 1.0 CG2 B:THR85 4.8 52.4 1.0

Iodine binding site 9 out of 23 in the Mycobacterial Hydrolase 1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Mycobacterial Hydrolase 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:I302 b:90.3 occ:1.00 NE B:ARG106 3.5 64.8 1.0 CE1 B:HIS95 3.6 64.1 1.0 NH2 B:ARG106 3.8 69.5 1.0 NE2 B:HIS95 4.0 64.3 1.0 CZ B:ARG106 4.0 66.8 1.0 NH2 B:ARG110 4.2 69.1 1.0 ND1 B:HIS95 4.2 65.1 1.0 CE B:MET22 4.2 71.6 1.0 CG B:ARG106 4.3 60.0 1.0 CD B:ARG106 4.3 62.7 1.0 CZ3 B:TRP109 4.4 59.8 1.0 CD B:ARG110 4.7 63.6 1.0 CZ B:ARG110 4.7 65.2 1.0 CD2 B:HIS95 4.7 65.6 1.0 CG B:HIS95 4.9 66.0 1.0 SD B:MET22 4.9 68.0 1.0 NE B:ARG110 4.9 65.0 1.0

Iodine binding site 10 out of 23 in the Mycobacterial Hydrolase 1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Mycobacterial Hydrolase 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:I303 b:70.5 occ:0.41 CE1 B:PHE202 0.6 71.2 0.7 CZ B:PHE202 1.3 69.6 0.7 CD1 B:PHE202 1.9 74.0 0.7 CE2 B:PHE202 2.6 70.9 0.7 CG B:PHE202 2.9 75.4 0.7 CD2 B:PHE202 3.1 73.9 0.7 CG1 B:VAL134 3.7 61.5 1.0 NE1 B:TRP207 4.0 58.0 1.0 CA B:ALA135 4.1 68.7 1.0 N B:ALA135 4.1 67.1 1.0 O B:PHE202 4.2 77.2 0.3 C B:VAL134 4.3 63.9 1.0 CB B:PHE202 4.3 78.7 0.7 O B:PHE202 4.3 77.2 0.7 CD2 B:LEU170 4.3 49.7 1.0 CZ2 B:TRP207 4.3 55.9 1.0 O B:VAL134 4.4 65.5 1.0 CG1 B:VAL138 4.5 71.2 1.0 CB B:VAL134 4.5 58.4 1.0 CE2 B:TRP207 4.6 56.3 1.0 CB B:ALA135 4.6 67.9 1.0 C B:PHE202 4.9 79.0 0.3 CD1 B:ILE205 4.9 74.8 1.0 CB B:PHE202 4.9 79.8 0.3 C B:PHE202 4.9 79.2 0.7 CB B:VAL138 4.9 72.2 1.0 CA B:PHE202 5.0 80.4 0.7

T.B.Cereija, N.Empadinhas, S.Macedo-Ribeiro, P.J.B.Pereira. Mycobacterial Hydrolase 1 To Be Published.