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Iodine in PDB 5scm: Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis Bound to Nadp and Sddc Inhibitor Sddc-22

Enzymatic activity of Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis Bound to Nadp and Sddc Inhibitor Sddc-22

All present enzymatic activity of Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis Bound to Nadp and Sddc Inhibitor Sddc-22:
1.5.1.3;

Protein crystallography data

The structure of Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis Bound to Nadp and Sddc Inhibitor Sddc-22, PDB code: 5scm 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) 38.73 / 1.65
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 29.92, 68.55, 77.45, 90, 90, 90
R / Rfree (%) 17.8 / 20.7

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis Bound to Nadp and Sddc Inhibitor Sddc-22 (pdb code 5scm). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis Bound to Nadp and Sddc Inhibitor Sddc-22, PDB code: 5scm:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in 5scm

Go back to Iodine Binding Sites List in 5scm
Iodine binding site 1 out of 4 in the Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis Bound to Nadp and Sddc Inhibitor Sddc-22


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 Dihydrofolate Reductase From Mycobacterium Tuberculosis Bound to Nadp and Sddc Inhibitor Sddc-22 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I201

b:12.6
occ:0.95
 O A:HOH437 3.3 39.5 1.0
NE2 A:GLN28 3.5 16.0 1.0
NH2 A:ARG60 3.6 11.4 1.0
NH1 A:ARG60 3.6 9.6 1.0
C21 A:GHU207 3.9 18.1 1.0
CD2 A:PHE31 4.0 9.9 1.0
CE2 A:PHE31 4.0 9.7 1.0
CZ A:ARG60 4.1 11.1 1.0
CB A:ARG32 4.1 12.5 1.0
C20 A:GHU207 4.3 15.2 1.0
CG A:ARG32 4.3 12.5 1.0
CG A:GLN28 4.5 12.4 1.0
O24 A:GHU207 4.5 24.2 1.0
CD A:GLN28 4.5 14.8 1.0
CA A:ARG32 4.5 11.3 1.0
CD A:ARG32 4.6 13.5 1.0
CD2 A:LEU57 4.6 12.9 1.0
CD1 A:LEU57 4.7 11.3 1.0
C22 A:GHU207 4.7 22.1 1.0
O A:GLN28 4.7 10.5 1.0
N A:ARG32 4.9 10.4 1.0
CG A:LEU57 5.0 11.8 1.0

Iodine binding site 2 out of 4 in 5scm

Go back to Iodine Binding Sites List in 5scm
Iodine binding site 2 out of 4 in the Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis Bound to Nadp and Sddc Inhibitor Sddc-22


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 Dihydrofolate Reductase From Mycobacterium Tuberculosis Bound to Nadp and Sddc Inhibitor Sddc-22 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I202

b:20.7
occ:0.69
 O A:HOH384 3.2 26.6 1.0
O2 A:EDO205 3.4 24.1 1.0
C19 A:GHU207 4.1 12.6 1.0
CA A:PRO25 4.1 15.0 1.0
CB A:GLN28 4.1 12.4 1.0
CD A:ARG23 4.2 19.6 1.0
C17 A:GHU207 4.2 13.5 1.0
N A:PRO25 4.2 14.1 1.0
C26 A:GHU207 4.3 26.5 1.0
C A:LEU24 4.5 14.0 1.0
CG A:GLN28 4.5 12.4 1.0
C25 A:GHU207 4.6 25.8 1.0
O A:LEU24 4.6 13.5 1.0
CG A:PRO25 4.6 17.4 1.0
N A:LEU24 4.6 15.0 1.0
CB A:PRO25 4.7 17.5 1.0
CD A:PRO25 4.7 16.3 1.0
NE A:ARG23 4.8 21.1 1.0
C2 A:EDO205 4.8 23.6 1.0

Iodine binding site 3 out of 4 in 5scm

Go back to Iodine Binding Sites List in 5scm
Iodine binding site 3 out of 4 in the Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis Bound to Nadp and Sddc Inhibitor Sddc-22


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 Dihydrofolate Reductase From Mycobacterium Tuberculosis Bound to Nadp and Sddc Inhibitor Sddc-22 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I203

b:17.4
occ:0.90
 NE A:ARG32 3.8 15.9 1.0
CD A:ARG32 3.9 13.5 1.0
CG A:ARG32 4.1 12.5 1.0
CE A:MET36 4.2 14.2 1.0
CG A:MET36 4.3 15.4 1.0
CB A:MET36 4.7 14.2 1.0
SD A:MET36 4.8 14.9 1.0
CZ A:ARG32 4.9 18.5 1.0

Iodine binding site 4 out of 4 in 5scm

Go back to Iodine Binding Sites List in 5scm
Iodine binding site 4 out of 4 in the Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis Bound to Nadp and Sddc Inhibitor Sddc-22


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 Dihydrofolate Reductase From Mycobacterium Tuberculosis Bound to Nadp and Sddc Inhibitor Sddc-22 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I204

b:185.1
occ:0.65
 O A:HOH434 3.4 45.2 1.0
CE1 A:HIS157 3.8 19.9 1.0
NE2 A:HIS157 4.0 21.4 1.0
ND1 A:HIS157 4.1 17.9 1.0
CD2 A:HIS157 4.4 19.9 1.0
CG A:HIS157 4.4 17.3 1.0
O A:HOH413 4.5 35.0 1.0
O A:HOH341 5.0 27.0 1.0

Reference:

S.J.Mayclin, J.W.Fairman, D.M.Dranow, D.G.Conrady, D.Fox Iii, C.M.Lukacs, D.D.Lorimer, P.S.Horanyi, T.E.Edwards, J.Abendroth. Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis Bound to Nadp and Sddc Inhibitor Sddc-22 To Be Published.
Page generated: Sun Aug 11 21:51:06 2024

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