Iodine in PDB 4eye: Crystal Structure of A Probable Oxidoreductase From Mycobacterium Abscessus Solved By Iodide Ion Sad

The structure of Crystal Structure of A Probable Oxidoreductase From Mycobacterium Abscessus Solved By Iodide Ion Sad, PDB code: 4eye was solved by T.E.Edwards, J.Abendroth, Seattle Structural Genomics Center Forinfectious Disease (Ssgcid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	78.640, 46.340, 84.130, 90.00, 93.14, 90.00
R / Rfree (%)	18.5 / 23.5

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Iodine atom in the Crystal Structure of A Probable Oxidoreductase From Mycobacterium Abscessus Solved By Iodide Ion Sad (pdb code 4eye). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 18 binding sites of Iodine where determined in the Crystal Structure of A Probable Oxidoreductase From Mycobacterium Abscessus Solved By Iodide Ion Sad, PDB code: 4eye:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 18 in the Crystal Structure of A Probable Oxidoreductase From Mycobacterium Abscessus Solved By Iodide Ion Sad


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 A Probable Oxidoreductase From Mycobacterium Abscessus Solved By Iodide Ion Sad within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:40.3 occ:0.64 O A:HOH566 2.4 27.8 1.0 O A:HOH541 3.1 23.3 1.0 N A:GLY150 3.6 18.3 1.0 N A:ILE151 3.9 17.4 1.0 O A:HOH531 4.0 16.0 1.0 CA A:GLY150 4.2 17.9 1.0 CG1 A:ILE151 4.3 17.7 1.0 O A:HOH577 4.4 17.1 1.0 C A:GLY149 4.5 18.5 1.0 CB A:ILE151 4.5 17.5 1.0 C A:GLY150 4.6 17.6 1.0 O A:HOH603 4.6 18.0 1.0 CB A:PHE41 4.6 23.8 1.0 CA A:GLY149 4.7 19.0 1.0 CA A:ILE151 4.9 17.2 1.0

Iodine binding site 2 out of 18 in the Crystal Structure of A Probable Oxidoreductase From Mycobacterium Abscessus Solved By Iodide Ion Sad


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 A Probable Oxidoreductase From Mycobacterium Abscessus Solved By Iodide Ion Sad within 5.0Å range: probe atom residue distance (Å) B Occ A:I403 b:32.0 occ:1.00 NE A:ARG172 3.6 35.4 1.0 N A:ASN171 3.7 35.1 1.0 NH2 A:ARG172 3.7 34.4 1.0 N A:ALA148 3.7 20.0 1.0 C A:GLY146 3.8 21.1 1.0 CB A:ALA148 3.9 20.1 1.0 N A:ALA147 3.9 20.9 1.0 N A:ARG172 3.9 37.3 1.0 OD1 A:ASN171 4.0 48.0 1.0 CA A:GLY146 4.0 21.5 1.0 CG A:ASN171 4.1 43.4 1.0 ND2 A:ASN171 4.1 44.2 1.0 CZ A:ARG172 4.1 34.9 1.0 CA A:VAL170 4.1 29.3 1.0 O A:GLY146 4.3 21.0 1.0 CA A:ALA148 4.3 19.9 1.0 CB A:VAL170 4.3 29.1 1.0 C A:VAL170 4.3 32.2 1.0 CB A:ARG172 4.4 36.0 1.0 CA A:ASN171 4.5 37.6 1.0 CG1 A:VAL170 4.6 28.9 1.0 N A:GLY149 4.6 19.2 1.0 CG A:ARG172 4.6 35.7 1.0 C A:ASN171 4.7 38.3 1.0 CD A:ARG172 4.7 36.2 1.0 C A:ALA147 4.8 20.1 1.0 CA A:ARG172 4.8 35.8 1.0 C A:ALA148 4.8 19.4 1.0 CA A:ALA147 4.9 20.3 1.0 CB A:ASN171 4.9 41.1 1.0 O A:VAL169 5.0 25.8 1.0

Iodine binding site 3 out of 18 in the Crystal Structure of A Probable Oxidoreductase From Mycobacterium Abscessus Solved By Iodide Ion Sad


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 A Probable Oxidoreductase From Mycobacterium Abscessus Solved By Iodide Ion Sad within 5.0Å range: probe atom residue distance (Å) B Occ A:I404 b:48.3 occ:0.60 ND2 A:ASN171 2.9 44.2 1.0 N A:GLY146 3.4 21.7 1.0 CG A:ASN171 3.9 43.4 1.0 CD2 A:LEU190 3.9 42.7 1.0 CB A:ASN171 4.0 41.1 1.0 CA A:GLY146 4.1 21.5 1.0 N A:ASN171 4.1 35.1 1.0 CD1 A:LEU190 4.2 40.3 1.0 CG1 A:ILE214 4.3 42.3 1.0 CB A:LEU145 4.3 21.6 1.0 O A:VAL169 4.3 25.8 1.0 CG A:LEU190 4.4 41.0 1.0 C A:LEU145 4.4 21.4 1.0 CG1 A:VAL169 4.4 28.4 1.0 CB A:LEU190 4.5 39.7 1.0 CD2 A:LEU145 4.5 22.3 1.0 CA A:LEU145 4.5 21.2 1.0 CA A:ASN171 4.6 37.6 1.0 C A:VAL170 4.7 32.2 1.0 C A:VAL169 4.8 27.1 1.0 CG2 A:ILE214 4.8 44.5 1.0 CB A:ILE214 4.9 42.4 1.0 CB A:VAL169 4.9 27.5 1.0

Iodine binding site 4 out of 18 in the Crystal Structure of A Probable Oxidoreductase From Mycobacterium Abscessus Solved By Iodide Ion Sad


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 A Probable Oxidoreductase From Mycobacterium Abscessus Solved By Iodide Ion Sad within 5.0Å range: probe atom residue distance (Å) B Occ A:I405 b:57.2 occ:0.46 O A:GLN7 3.7 23.1 1.0 CB A:PRO58 3.8 22.8 1.0 CG A:PRO58 3.9 23.4 1.0 CD A:PRO58 3.9 23.4 1.0 CG A:GLN7 4.0 26.1 1.0 CB A:GLN7 4.1 24.9 1.0 CA A:GLN7 4.1 23.4 1.0 N A:PRO58 4.2 22.9 1.0 C A:GLN7 4.3 23.5 1.0 CA A:PRO58 4.4 22.1 1.0 C A:PRO57 4.7 23.0 1.0 CD A:GLN7 4.8 27.5 1.0 CB A:PRO57 4.9 22.6 1.0

Iodine binding site 5 out of 18 in the Crystal Structure of A Probable Oxidoreductase From Mycobacterium Abscessus Solved By Iodide Ion Sad


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 A Probable Oxidoreductase From Mycobacterium Abscessus Solved By Iodide Ion Sad within 5.0Å range: probe atom residue distance (Å) B Occ A:I406 b:45.1 occ:0.63 OG A:SER228 3.2 34.5 1.0 CB A:SER228 3.5 34.3 1.0 ND2 A:ASN254 3.5 31.3 1.0 CA A:SER228 4.2 33.0 1.0 CB A:ASN254 4.2 31.6 1.0 CG A:ASN254 4.3 32.0 1.0 N A:ASN254 4.8 34.2 1.0

Iodine binding site 6 out of 18 in the Crystal Structure of A Probable Oxidoreductase From Mycobacterium Abscessus Solved By Iodide Ion Sad


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 A Probable Oxidoreductase From Mycobacterium Abscessus Solved By Iodide Ion Sad within 5.0Å range: probe atom residue distance (Å) B Occ A:I407 b:29.3 occ:0.23 O A:HOH567 3.3 27.2 1.0 O A:VAL260 3.3 24.3 1.0 N A:TRP262 3.3 21.8 1.0 O A:HOH583 3.5 37.7 1.0 CA A:ALA261 3.7 22.2 1.0 C A:VAL260 3.9 23.1 1.0 CG2 A:THR125 3.9 16.1 1.0 CB A:TRP262 4.0 20.9 1.0 C A:ALA261 4.0 21.7 1.0 N A:ALA261 4.1 22.3 1.0 CG1 A:VAL260 4.2 22.0 1.0 CA A:TRP262 4.3 21.5 1.0 CG1 A:VAL235 4.3 29.3 1.0 C A:VAL235 4.7 30.4 1.0 O A:HOH584 4.7 22.1 1.0 CB A:VAL260 4.9 22.9 1.0 CA A:VAL235 4.9 28.7 1.0 OG1 A:THR125 4.9 16.0 1.0

Iodine binding site 7 out of 18 in the Crystal Structure of A Probable Oxidoreductase From Mycobacterium Abscessus Solved By Iodide Ion Sad


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 A Probable Oxidoreductase From Mycobacterium Abscessus Solved By Iodide Ion Sad within 5.0Å range: probe atom residue distance (Å) B Occ A:I408 b:55.4 occ:0.31 CD1 A:LEU45 4.0 23.4 1.0 CD2 A:PHE41 4.0 27.1 1.0 CG A:PRO42 4.1 22.3 1.0 CE1 A:TYR51 4.3 29.7 1.0 CD A:PRO42 4.4 22.1 1.0 CE2 A:PHE41 4.7 28.1 1.0 CD1 A:TYR51 4.7 29.7 1.0 N A:PRO42 4.7 21.6 1.0 CA A:PRO42 4.9 21.6 1.0 CB A:PHE41 5.0 23.8 1.0 CB A:PRO42 5.0 22.0 1.0 CG A:PHE41 5.0 25.6 1.0

Iodine binding site 8 out of 18 in the Crystal Structure of A Probable Oxidoreductase From Mycobacterium Abscessus Solved By Iodide Ion Sad


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 A Probable Oxidoreductase From Mycobacterium Abscessus Solved By Iodide Ion Sad within 5.0Å range: probe atom residue distance (Å) B Occ A:I409 b:53.4 occ:0.36 C A:ASN88 3.8 23.9 1.0 N A:PHE89 3.8 25.0 1.0 CA A:ASN88 3.9 23.4 1.0 CD1 A:PHE87 4.1 22.7 1.0 ND2 A:ASN103 4.2 25.1 1.0 O A:ASN88 4.3 23.1 1.0 CA A:PHE89 4.5 25.9 1.0 CD2 A:PHE89 4.5 34.3 1.0 OD1 A:ASN88 4.5 26.3 1.0 N A:ASN88 4.5 22.1 1.0 CE1 A:PHE87 4.6 23.1 1.0 CB A:PHE89 4.6 29.0 1.0 O A:PHE87 4.8 20.9 1.0 C A:PHE87 4.8 21.5 1.0 C1 A:MPD401 4.9 34.1 1.0

Iodine binding site 9 out of 18 in the Crystal Structure of A Probable Oxidoreductase From Mycobacterium Abscessus Solved By Iodide Ion Sad


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 A Probable Oxidoreductase From Mycobacterium Abscessus Solved By Iodide Ion Sad within 5.0Å range: probe atom residue distance (Å) B Occ A:I410 b:81.5 occ:0.46 NH1 A:ARG224 3.2 73.7 1.0 CZ A:ARG224 3.6 70.1 1.0 NE A:ARG224 3.7 67.8 1.0 CA A:LYS196 4.1 36.9 1.0 N A:LYS196 4.2 36.9 1.0 CD A:ARG199 4.2 49.4 1.0 CB A:LYS196 4.4 38.2 1.0 CG A:ARG199 4.4 46.9 1.0 CB A:ARG224 4.4 54.2 1.0 C A:ALA195 4.4 35.7 1.0 O A:ARG224 4.4 45.9 1.0 O A:ALA195 4.5 36.6 1.0 NH2 A:ARG224 4.6 69.0 1.0 NE A:ARG199 4.6 50.4 1.0 CG A:ARG224 4.7 59.8 1.0 O A:HOH664 4.7 38.2 1.0 CB A:ALA195 4.7 35.5 1.0 CD A:ARG224 4.7 64.1 1.0

Iodine binding site 10 out of 18 in the Crystal Structure of A Probable Oxidoreductase From Mycobacterium Abscessus Solved By Iodide Ion Sad


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 A Probable Oxidoreductase From Mycobacterium Abscessus Solved By Iodide Ion Sad within 5.0Å range: probe atom residue distance (Å) B Occ A:I411 b:36.4 occ:0.82 O A:HOH654 3.2 46.4 1.0 OH A:TYR127 3.4 18.5 1.0 CE A:LYS282 3.8 24.0 1.0 CE1 A:TYR127 3.9 17.8 1.0 CZ A:TYR127 4.1 18.0 1.0 CE A:MET162 4.3 21.0 1.0 CD2 A:LEU283 4.4 17.4 1.0 CD A:LYS282 4.4 22.9 1.0 CG A:MET162 4.5 21.8 1.0 CG A:LEU283 4.6 17.1 1.0 O A:GLY279 4.6 16.6 1.0 O A:HOH653 4.7 39.9 1.0 CD1 A:LEU283 4.7 16.7 1.0 CA A:GLY279 4.8 16.5 1.0

L.Baugh, I.Phan, D.W.Begley, M.C.Clifton, B.Armour, D.M.Dranow, B.M.Taylor, M.M.Muruthi, J.Abendroth, J.W.Fairman, D.Fox, S.H.Dieterich, B.L.Staker, A.S.Gardberg, R.Choi, S.N.Hewitt, A.J.Napuli, J.Myers, L.K.Barrett, Y.Zhang, M.Ferrell, E.Mundt, K.Thompkins, N.Tran, S.Lyons-Abbott, A.Abramov, A.Sekar, D.Serbzhinskiy, D.Lorimer, G.W.Buchko, R.Stacy, L.J.Stewart, T.E.Edwards, W.C.Van Voorhis, P.J.Myler. Increasing the Structural Coverage of Tuberculosis Drug Targets. Tuberculosis (Edinb) V. 95 142 2015.
ISSN: ISSN 1472-9792
PubMed: 25613812
DOI: 10.1016/J.TUBE.2014.12.003