Iodine in PDB 3rsi: The Structure of A Putative Enoyl-Coa Hydratase/Isomerase From Mycobacterium Abscessus Atcc 19977 / Dsm 44196

The structure of The Structure of A Putative Enoyl-Coa Hydratase/Isomerase From Mycobacterium Abscessus Atcc 19977 / Dsm 44196, PDB code: 3rsi 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)	19.97 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	47.850, 121.670, 64.550, 90.00, 96.65, 90.00
R / Rfree (%)	15 / 19.5

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 25;

Binding sites:

The binding sites of Iodine atom in the The Structure of A Putative Enoyl-Coa Hydratase/Isomerase From Mycobacterium Abscessus Atcc 19977 / Dsm 44196 (pdb code 3rsi). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 25 binding sites of Iodine where determined in the The Structure of A Putative Enoyl-Coa Hydratase/Isomerase From Mycobacterium Abscessus Atcc 19977 / Dsm 44196, PDB code: 3rsi:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 25 in the The Structure of A Putative Enoyl-Coa Hydratase/Isomerase From Mycobacterium Abscessus Atcc 19977 / Dsm 44196


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of The Structure of A Putative Enoyl-Coa Hydratase/Isomerase From Mycobacterium Abscessus Atcc 19977 / Dsm 44196 within 5.0Å range: probe atom residue distance (Å) B Occ A:I263 b:0.9 occ:1.00 O A:HOH442 3.0 26.8 1.0 N A:GLY65 3.4 22.6 1.0 O A:HOH531 3.5 29.4 1.0 CA A:GLY65 3.5 24.1 1.0 NH1 A:ARG138 3.5 31.6 1.0 CB A:LEU110 3.6 12.4 1.0 CG A:PRO134 3.6 11.5 1.0 C A:LEU110 3.8 13.9 1.0 CG1 A:VAL64 3.9 20.1 1.0 N A:GLY111 3.9 14.0 1.0 O A:LEU110 3.9 15.2 1.0 CD A:PRO134 4.1 11.3 1.0 CA A:GLY111 4.1 13.4 1.0 C A:VAL64 4.2 21.1 1.0 CA A:LEU110 4.4 13.3 1.0 O A:HOH681 4.5 27.9 1.0 CZ A:ARG138 4.6 31.3 1.0 CA A:VAL64 4.6 18.6 1.0 CD1 A:LEU110 4.7 13.1 1.0 NH2 A:ARG138 4.8 31.7 1.0 CG A:LEU110 4.8 13.7 1.0 CB A:VAL64 4.9 18.2 1.0 C A:GLY65 5.0 25.8 1.0 CB A:PRO134 5.0 11.9 1.0 O A:VAL64 5.0 22.1 1.0

Iodine binding site 2 out of 25 in the The Structure of A Putative Enoyl-Coa Hydratase/Isomerase From Mycobacterium Abscessus Atcc 19977 / Dsm 44196


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of The Structure of A Putative Enoyl-Coa Hydratase/Isomerase From Mycobacterium Abscessus Atcc 19977 / Dsm 44196 within 5.0Å range: probe atom residue distance (Å) B Occ A:I264 b:0.3 occ:1.00 OG A:SER35 3.0 20.0 1.0 O A:HOH605 3.1 32.6 1.0 O A:SER35 3.7 15.8 1.0 C A:SER35 3.7 16.1 1.0 CG A:GLN36 3.8 17.0 1.0 CB A:SER35 3.9 17.1 1.0 N A:GLN36 3.9 15.2 1.0 CA A:GLN36 4.0 14.8 1.0 CA A:SER35 4.4 17.1 1.0 CB A:GLN36 4.6 14.9 1.0 CB A:ALA39 4.6 12.8 1.0 O A:HOH487 4.7 17.3 1.0

Iodine binding site 3 out of 25 in the The Structure of A Putative Enoyl-Coa Hydratase/Isomerase From Mycobacterium Abscessus Atcc 19977 / Dsm 44196


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of The Structure of A Putative Enoyl-Coa Hydratase/Isomerase From Mycobacterium Abscessus Atcc 19977 / Dsm 44196 within 5.0Å range: probe atom residue distance (Å) B Occ A:I265 b:0.4 occ:1.00 O A:ARG5 2.5 26.6 1.0 ND2 A:ASN21 3.1 18.9 1.0 CD2 A:LEU8 3.6 21.8 1.0 C A:ARG5 3.6 26.6 1.0 CB A:ARG5 3.8 28.4 1.0 CA A:ARG5 4.1 28.1 1.0 N A:ARG5 4.2 28.7 1.0 CG A:ASN21 4.3 18.7 1.0 CG A:LEU8 4.5 21.5 1.0 CB A:ASN21 4.6 17.6 1.0 N A:GLU6 4.7 24.6 1.0 CG A:ARG5 4.9 31.3 1.0 O A:ASN21 4.9 19.1 1.0

Iodine binding site 4 out of 25 in the The Structure of A Putative Enoyl-Coa Hydratase/Isomerase From Mycobacterium Abscessus Atcc 19977 / Dsm 44196


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of The Structure of A Putative Enoyl-Coa Hydratase/Isomerase From Mycobacterium Abscessus Atcc 19977 / Dsm 44196 within 5.0Å range: probe atom residue distance (Å) B Occ A:I266 b:0.9 occ:1.00 O A:HOH757 3.5 16.9 1.0 N A:LYS192 3.8 13.0 1.0 CA A:LYS192 3.9 12.4 1.0 O A:HOH329 3.9 20.1 1.0 CB A:ASP191 4.1 14.2 1.0 C A:ASP191 4.1 13.2 1.0 CB A:LYS192 4.3 13.0 1.0 O A:ASP191 4.3 13.3 1.0 CD A:LYS192 4.5 15.6 1.0 CA A:ASP191 4.8 13.8 1.0 O A:HOH407 4.8 17.6 1.0 O A:THR188 5.0 14.1 1.0 CB A:SER195 5.0 15.6 1.0

Iodine binding site 5 out of 25 in the The Structure of A Putative Enoyl-Coa Hydratase/Isomerase From Mycobacterium Abscessus Atcc 19977 / Dsm 44196


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of The Structure of A Putative Enoyl-Coa Hydratase/Isomerase From Mycobacterium Abscessus Atcc 19977 / Dsm 44196 within 5.0Å range: probe atom residue distance (Å) B Occ A:I267 b:0.5 occ:1.00 O A:HOH642 2.7 11.9 1.0 O A:HOH644 3.1 20.2 1.0 N A:GLY187 3.4 13.4 1.0 CA A:GLY187 3.7 14.3 1.0 C A:ALA186 3.9 14.6 1.0 CB A:ALA186 4.0 14.1 1.0 OD2 A:ASP126 4.1 14.4 1.0 CA A:ALA186 4.3 14.2 1.0 O A:ALA186 4.6 13.9 1.0 O A:HOH288 4.7 24.7 1.0 OD1 A:ASP126 4.9 14.6 1.0 CG A:ASP126 4.9 13.8 1.0

Iodine binding site 6 out of 25 in the The Structure of A Putative Enoyl-Coa Hydratase/Isomerase From Mycobacterium Abscessus Atcc 19977 / Dsm 44196


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of The Structure of A Putative Enoyl-Coa Hydratase/Isomerase From Mycobacterium Abscessus Atcc 19977 / Dsm 44196 within 5.0Å range: probe atom residue distance (Å) B Occ B:I262 b:0.0 occ:1.00 O B:HOH399 2.7 24.9 1.0 N B:ARG199 3.6 13.9 1.0 NH1 B:ARG202 3.6 30.9 1.0 CA B:ARG199 3.7 13.9 1.0 C B:ASP198 3.7 15.2 1.0 CB B:ASP198 3.8 17.1 1.0 CD B:ARG202 3.8 21.8 1.0 O B:ASP198 3.9 15.2 1.0 O B:HOH292 4.1 30.2 1.0 CB B:ARG199 4.1 14.2 1.0 O B:HOH409 4.2 33.6 1.0 O B:HOH558 4.3 27.6 1.0 CA B:ASP198 4.4 16.5 1.0 O B:SER195 4.5 14.5 1.0 CD B:ARG199 4.6 15.8 1.0 CZ B:ARG202 4.6 28.1 1.0 NE B:ARG202 4.7 24.2 1.0 NE B:ARG199 4.9 14.9 1.0 CG B:ARG202 4.9 18.6 1.0

Iodine binding site 7 out of 25 in the The Structure of A Putative Enoyl-Coa Hydratase/Isomerase From Mycobacterium Abscessus Atcc 19977 / Dsm 44196


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of The Structure of A Putative Enoyl-Coa Hydratase/Isomerase From Mycobacterium Abscessus Atcc 19977 / Dsm 44196 within 5.0Å range: probe atom residue distance (Å) B Occ B:I263 b:0.5 occ:1.00 N B:PRO185 3.7 15.8 1.0 C B:VAL184 3.7 15.0 1.0 CD B:PRO185 3.9 16.7 1.0 O B:VAL184 4.0 14.0 1.0 CG B:GLU127 4.0 19.7 1.0 CA B:PRO185 4.0 16.4 1.0 O B:VAL183 4.1 14.5 1.0 CA B:VAL184 4.2 14.2 1.0 CG B:PRO185 4.2 16.7 1.0 CD B:GLU127 4.3 20.3 1.0 N B:VAL184 4.5 14.3 1.0 C B:VAL183 4.5 14.3 1.0 CG1 B:VAL183 4.6 15.5 1.0 OE1 B:GLU127 4.6 18.4 1.0 CB B:PRO185 4.7 17.1 1.0 OE2 B:GLU127 4.7 26.6 1.0 CB B:GLU127 4.8 17.3 1.0

Iodine binding site 8 out of 25 in the The Structure of A Putative Enoyl-Coa Hydratase/Isomerase From Mycobacterium Abscessus Atcc 19977 / Dsm 44196


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of The Structure of A Putative Enoyl-Coa Hydratase/Isomerase From Mycobacterium Abscessus Atcc 19977 / Dsm 44196 within 5.0Å range: probe atom residue distance (Å) B Occ B:I264 b:0.8 occ:1.00 CG1 B:ILE87 3.9 19.7 1.0 CD1 B:ILE87 3.9 20.8 1.0 CD1 B:LEU82 4.2 33.6 1.0 CA C:THR31 4.5 23.7 1.0 OG1 C:THR31 4.5 25.7 1.0 CG2 B:ILE87 4.5 19.0 1.0 CG2 C:THR31 4.7 26.6 1.0 CB B:LEU82 4.8 33.2 1.0 CG B:LEU82 4.8 34.1 1.0 CB C:THR31 4.8 24.5 1.0 CB B:ILE87 4.9 18.9 1.0

Iodine binding site 9 out of 25 in the The Structure of A Putative Enoyl-Coa Hydratase/Isomerase From Mycobacterium Abscessus Atcc 19977 / Dsm 44196


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of The Structure of A Putative Enoyl-Coa Hydratase/Isomerase From Mycobacterium Abscessus Atcc 19977 / Dsm 44196 within 5.0Å range: probe atom residue distance (Å) B Occ B:I265 b:0.4 occ:1.00 O B:HOH749 2.9 36.0 1.0 CB B:ARG138 3.3 17.2 1.0 O B:HOH302 4.0 27.9 1.0 CA B:GLU135 4.2 14.2 1.0 O B:GLU135 4.3 13.5 1.0 CD1 B:LEU140 4.3 18.5 1.0 O B:PRO134 4.6 13.0 1.0 CA B:ARG138 4.6 16.8 1.0 N B:GLU135 4.7 13.5 1.0 C B:GLU135 4.7 14.0 1.0 N B:ARG138 4.7 15.8 1.0 C B:PRO134 4.7 13.1 1.0 CG B:GLU135 4.9 16.6 1.0

Iodine binding site 10 out of 25 in the The Structure of A Putative Enoyl-Coa Hydratase/Isomerase From Mycobacterium Abscessus Atcc 19977 / Dsm 44196


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of The Structure of A Putative Enoyl-Coa Hydratase/Isomerase From Mycobacterium Abscessus Atcc 19977 / Dsm 44196 within 5.0Å range: probe atom residue distance (Å) B Occ B:I266 b:0.4 occ:1.00 CA B:ALA248 4.4 35.9 1.0 CB B:ALA248 4.4 36.4 1.0 OE2 B:GLU252 4.9 41.4 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