Iron in PDB 6xa2: Structure of the Tirandamycin C-Bound P450 Monooxygenase Tami

The structure of Structure of the Tirandamycin C-Bound P450 Monooxygenase Tami, PDB code: 6xa2 was solved by S.A.Newmister, K.R.Srivastava, R.V.Espinoza, K.C.Haatveit, Y.Khatri, R.M.Martini, M.Garcia-Borras, L.M.Podust, K.N.Houk, D.H.Sherman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.55 / 2.64
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	224.554, 57.156, 282.659, 90, 90.89, 90
R / Rfree (%)	25.2 / 29.9

The binding sites of Iron atom in the Structure of the Tirandamycin C-Bound P450 Monooxygenase Tami (pdb code 6xa2). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the Structure of the Tirandamycin C-Bound P450 Monooxygenase Tami, PDB code: 6xa2:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in the Structure of the Tirandamycin C-Bound P450 Monooxygenase Tami


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of the Tirandamycin C-Bound P450 Monooxygenase Tami within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:39.2 occ:1.00 FE A:HEM501 0.0 39.2 1.0 NB A:HEM501 2.0 35.0 1.0 ND A:HEM501 2.0 34.7 1.0 NA A:HEM501 2.0 32.6 1.0 NC A:HEM501 2.1 39.7 1.0 SG A:CYS359 3.0 31.6 1.0 C1D A:HEM501 3.0 34.5 1.0 C4A A:HEM501 3.0 33.4 1.0 C1B A:HEM501 3.0 34.5 1.0 C4C A:HEM501 3.1 35.0 1.0 C4B A:HEM501 3.1 34.8 1.0 C4D A:HEM501 3.1 35.0 1.0 C1C A:HEM501 3.1 36.9 1.0 C1A A:HEM501 3.1 32.0 1.0 CB A:CYS359 3.4 32.1 1.0 CHD A:HEM501 3.4 37.0 1.0 CHB A:HEM501 3.4 29.4 1.0 CHC A:HEM501 3.5 31.6 1.0 CHA A:HEM501 3.5 33.1 1.0 C14 A:V0A502 4.1 49.9 1.0 CA A:CYS359 4.2 32.8 1.0 C2D A:HEM501 4.3 29.4 1.0 C3A A:HEM501 4.3 30.9 1.0 C2B A:HEM501 4.3 35.7 1.0 C3C A:HEM501 4.3 37.5 1.0 C3D A:HEM501 4.3 30.2 1.0 C2A A:HEM501 4.3 33.4 1.0 C3B A:HEM501 4.3 35.3 1.0 C2C A:HEM501 4.3 35.3 1.0 C11 A:V0A502 4.4 41.9 1.0 O A:GLY248 4.4 51.9 1.0 CG2 A:THR252 4.9 44.4 1.0 C A:CYS359 5.0 37.9 1.0 N A:LEU360 5.0 30.4 1.0

Iron binding site 2 out of 8 in the Structure of the Tirandamycin C-Bound P450 Monooxygenase Tami


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of the Tirandamycin C-Bound P450 Monooxygenase Tami within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:37.1 occ:1.00 FE B:HEM501 0.0 37.1 1.0 NA B:HEM501 2.0 31.5 1.0 ND B:HEM501 2.0 33.6 1.0 NC B:HEM501 2.1 35.9 1.0 NB B:HEM501 2.1 35.9 1.0 SG B:CYS359 2.9 35.0 1.0 C1A B:HEM501 3.1 35.2 1.0 C1D B:HEM501 3.1 32.2 1.0 C4D B:HEM501 3.1 33.1 1.0 C4A B:HEM501 3.1 33.2 1.0 C4C B:HEM501 3.1 29.2 1.0 C1C B:HEM501 3.1 35.2 1.0 C4B B:HEM501 3.1 34.1 1.0 C1B B:HEM501 3.1 32.5 1.0 CHD B:HEM501 3.4 32.0 1.0 CHA B:HEM501 3.4 37.6 1.0 CHB B:HEM501 3.4 27.4 1.0 CHC B:HEM501 3.4 26.2 1.0 CB B:CYS359 3.7 28.6 1.0 C2A B:HEM501 4.3 31.9 1.0 C2D B:HEM501 4.3 33.0 1.0 C3A B:HEM501 4.3 34.9 1.0 C3D B:HEM501 4.3 31.1 1.0 C3C B:HEM501 4.3 33.7 1.0 C2C B:HEM501 4.3 31.4 1.0 C3B B:HEM501 4.3 33.0 1.0 C2B B:HEM501 4.3 31.1 1.0 O B:GLY248 4.4 53.7 1.0 CA B:CYS359 4.4 26.5 1.0 C11 B:V0A502 4.5 48.4 1.0 CG2 B:THR252 4.8 44.8 1.0 C14 B:V0A502 4.9 58.0 1.0 N B:GLY361 5.0 29.1 1.0

Iron binding site 3 out of 8 in the Structure of the Tirandamycin C-Bound P450 Monooxygenase Tami


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of the Tirandamycin C-Bound P450 Monooxygenase Tami within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:38.0 occ:1.00 FE C:HEM501 0.0 38.0 1.0 ND C:HEM501 2.0 34.2 1.0 NA C:HEM501 2.0 38.1 1.0 NB C:HEM501 2.0 43.3 1.0 NC C:HEM501 2.0 47.8 1.0 SG C:CYS359 3.0 41.1 1.0 C1D C:HEM501 3.0 43.6 1.0 C4D C:HEM501 3.1 31.9 1.0 C1B C:HEM501 3.1 44.8 1.0 C4A C:HEM501 3.1 33.3 1.0 C4C C:HEM501 3.1 40.2 1.0 C1A C:HEM501 3.1 29.6 1.0 C1C C:HEM501 3.1 42.6 1.0 C4B C:HEM501 3.1 41.3 1.0 CHD C:HEM501 3.4 40.3 1.0 CHB C:HEM501 3.4 41.2 1.0 CHA C:HEM501 3.4 30.7 1.0 CHC C:HEM501 3.4 40.1 1.0 CB C:CYS359 3.6 38.9 1.0 C14 C:V0A502 4.1 61.9 1.0 CA C:CYS359 4.2 37.9 1.0 C2D C:HEM501 4.3 43.4 1.0 C3D C:HEM501 4.3 34.7 1.0 C3A C:HEM501 4.3 38.6 1.0 C2A C:HEM501 4.3 38.7 1.0 C2B C:HEM501 4.3 44.2 1.0 C3C C:HEM501 4.3 45.7 1.0 C2C C:HEM501 4.3 45.7 1.0 C11 C:V0A502 4.3 42.4 1.0 C3B C:HEM501 4.3 42.6 1.0 O C:GLY248 4.5 70.6 1.0 N C:GLY361 4.7 36.4 1.0 N C:LEU360 4.7 35.4 1.0 C C:CYS359 4.9 38.9 1.0

Iron binding site 4 out of 8 in the Structure of the Tirandamycin C-Bound P450 Monooxygenase Tami


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of the Tirandamycin C-Bound P450 Monooxygenase Tami within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe501 b:33.3 occ:1.00 FE D:HEM501 0.0 33.3 1.0 ND D:HEM501 2.0 34.7 1.0 NB D:HEM501 2.0 37.6 1.0 NA D:HEM501 2.1 35.7 1.0 NC D:HEM501 2.1 45.2 1.0 SG D:CYS359 3.0 36.2 1.0 C1D D:HEM501 3.0 39.2 1.0 C1B D:HEM501 3.0 39.4 1.0 C4A D:HEM501 3.0 29.7 1.0 C4C D:HEM501 3.1 39.8 1.0 C4D D:HEM501 3.1 36.0 1.0 C4B D:HEM501 3.1 34.7 1.0 C1C D:HEM501 3.1 38.5 1.0 C1A D:HEM501 3.1 32.8 1.0 CHB D:HEM501 3.4 33.9 1.0 CHD D:HEM501 3.4 41.2 1.0 CB D:CYS359 3.5 39.0 1.0 CHA D:HEM501 3.5 35.0 1.0 CHC D:HEM501 3.5 35.0 1.0 C14 D:V0A502 4.0 53.8 1.0 CA D:CYS359 4.1 34.3 1.0 C2D D:HEM501 4.2 42.0 1.0 C2B D:HEM501 4.3 40.2 1.0 C3A D:HEM501 4.3 35.0 1.0 C3D D:HEM501 4.3 41.4 1.0 C3B D:HEM501 4.3 30.1 1.0 C3C D:HEM501 4.3 45.5 1.0 C2A D:HEM501 4.3 39.1 1.0 C2C D:HEM501 4.3 43.5 1.0 C11 D:V0A502 4.4 41.6 1.0 O D:GLY248 4.6 68.5 1.0 N D:LEU360 4.7 31.0 1.0 N D:GLY361 4.7 32.0 1.0 C D:CYS359 4.8 31.1 1.0 CG2 D:THR252 4.9 51.9 1.0

Iron binding site 5 out of 8 in the Structure of the Tirandamycin C-Bound P450 Monooxygenase Tami


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Structure of the Tirandamycin C-Bound P450 Monooxygenase Tami within 5.0Å range: probe atom residue distance (Å) B Occ E:Fe501 b:41.9 occ:1.00 FE E:HEM501 0.0 41.9 1.0 NA E:HEM501 2.0 41.3 1.0 ND E:HEM501 2.0 46.4 1.0 NB E:HEM501 2.1 50.6 1.0 NC E:HEM501 2.1 52.5 1.0 SG E:CYS359 3.0 39.0 1.0 C4A E:HEM501 3.0 39.7 1.0 C1D E:HEM501 3.0 48.2 1.0 C1B E:HEM501 3.0 48.6 1.0 C4C E:HEM501 3.1 47.9 1.0 C4D E:HEM501 3.1 43.7 1.0 C1A E:HEM501 3.1 41.3 1.0 C4B E:HEM501 3.1 45.5 1.0 C1C E:HEM501 3.1 51.0 1.0 CHB E:HEM501 3.4 38.5 1.0 CHD E:HEM501 3.4 52.5 1.0 CHA E:HEM501 3.4 41.1 1.0 CB E:CYS359 3.5 43.0 1.0 CHC E:HEM501 3.5 41.3 1.0 CA E:CYS359 4.3 38.4 1.0 C3A E:HEM501 4.3 40.8 1.0 C2D E:HEM501 4.3 42.8 1.0 C2A E:HEM501 4.3 37.3 1.0 C3D E:HEM501 4.3 43.1 1.0 C2B E:HEM501 4.3 47.4 1.0 C14 E:V0A502 4.3 55.5 1.0 C3C E:HEM501 4.3 44.9 1.0 C3B E:HEM501 4.3 45.9 1.0 O E:GLY248 4.3 54.4 1.0 C2C E:HEM501 4.3 46.5 1.0 C08 E:V0A502 4.9 49.0 1.0 N E:GLY361 4.9 37.2 1.0 N E:LEU360 4.9 40.6 1.0 C E:CYS359 5.0 40.8 1.0

Iron binding site 6 out of 8 in the Structure of the Tirandamycin C-Bound P450 Monooxygenase Tami


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Structure of the Tirandamycin C-Bound P450 Monooxygenase Tami within 5.0Å range: probe atom residue distance (Å) B Occ F:Fe501 b:32.9 occ:1.00 FE F:HEM501 0.0 32.9 1.0 NA F:HEM501 2.0 36.5 1.0 ND F:HEM501 2.0 35.9 1.0 NC F:HEM501 2.1 41.4 1.0 NB F:HEM501 2.1 36.5 1.0 SG F:CYS359 3.0 35.0 1.0 C1D F:HEM501 3.0 32.9 1.0 C4C F:HEM501 3.1 33.3 1.0 C4A F:HEM501 3.1 35.1 1.0 C1A F:HEM501 3.1 33.1 1.0 C1B F:HEM501 3.1 36.5 1.0 C4D F:HEM501 3.1 35.5 1.0 C4B F:HEM501 3.1 33.6 1.0 C1C F:HEM501 3.1 38.8 1.0 CHD F:HEM501 3.4 39.9 1.0 CHB F:HEM501 3.4 29.6 1.0 CHA F:HEM501 3.4 35.7 1.0 CHC F:HEM501 3.5 32.5 1.0 CB F:CYS359 3.7 32.9 1.0 C2D F:HEM501 4.3 36.9 1.0 C2A F:HEM501 4.3 35.2 1.0 C3A F:HEM501 4.3 37.0 1.0 C3D F:HEM501 4.3 38.4 1.0 C2B F:HEM501 4.3 35.8 1.0 C3C F:HEM501 4.3 40.9 1.0 C3B F:HEM501 4.3 36.4 1.0 C2C F:HEM501 4.3 38.8 1.0 C14 F:V0A502 4.4 52.0 1.0 CA F:CYS359 4.4 27.9 1.0 C11 F:V0A502 4.4 47.8 1.0 O F:GLY248 4.5 55.5 1.0 CG2 F:THR252 4.9 50.6 1.0 N F:GLY361 5.0 32.4 1.0 N F:LEU360 5.0 31.8 1.0

Iron binding site 7 out of 8 in the Structure of the Tirandamycin C-Bound P450 Monooxygenase Tami


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Structure of the Tirandamycin C-Bound P450 Monooxygenase Tami within 5.0Å range: probe atom residue distance (Å) B Occ G:Fe501 b:37.8 occ:1.00 FE G:HEM501 0.0 37.8 1.0 NB G:HEM501 2.0 34.4 1.0 ND G:HEM501 2.0 39.1 1.0 NA G:HEM501 2.0 43.2 1.0 NC G:HEM501 2.0 46.8 1.0 SG G:CYS359 2.9 37.6 1.0 C1B G:HEM501 3.0 39.2 1.0 C1D G:HEM501 3.0 45.7 1.0 C4A G:HEM501 3.0 38.5 1.0 C4C G:HEM501 3.1 45.5 1.0 C4B G:HEM501 3.1 37.5 1.0 C1A G:HEM501 3.1 39.3 1.0 C4D G:HEM501 3.1 42.2 1.0 C1C G:HEM501 3.1 45.9 1.0 CHB G:HEM501 3.4 40.9 1.0 CHD G:HEM501 3.4 42.8 1.0 CHA G:HEM501 3.4 41.8 1.0 C19 G:V0A502 3.4 58.9 1.0 CHC G:HEM501 3.5 43.6 1.0 CB G:CYS359 3.6 40.8 1.0 C2B G:HEM501 4.3 44.5 1.0 C2D G:HEM501 4.3 51.0 1.0 C3A G:HEM501 4.3 41.1 1.0 CA G:CYS359 4.3 40.3 1.0 C2A G:HEM501 4.3 43.0 1.0 C3B G:HEM501 4.3 34.8 1.0 C3D G:HEM501 4.3 50.0 1.0 C3C G:HEM501 4.3 45.9 1.0 C2C G:HEM501 4.3 47.6 1.0 C13 G:V0A502 4.5 64.3 1.0 O G:GLY248 4.6 71.9 1.0 N G:LEU360 4.8 48.3 1.0 CG2 G:THR252 4.8 55.0 1.0 N G:GLY361 4.8 34.3 1.0 C15 G:V0A502 4.9 53.8 1.0 C G:CYS359 4.9 40.5 1.0

Iron binding site 8 out of 8 in the Structure of the Tirandamycin C-Bound P450 Monooxygenase Tami


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Structure of the Tirandamycin C-Bound P450 Monooxygenase Tami within 5.0Å range: probe atom residue distance (Å) B Occ H:Fe501 b:20.0 occ:1.00 FE H:HEM501 0.0 20.0 1.0 ND H:HEM501 1.9 20.0 1.0 NA H:HEM501 2.0 20.0 1.0 NC H:HEM501 2.1 20.0 1.0 NB H:HEM501 2.1 20.0 1.0 SG H:CYS359 2.8 33.6 1.0 C4D H:HEM501 2.9 20.0 1.0 C1D H:HEM501 2.9 20.0 1.0 C1A H:HEM501 2.9 20.0 1.0 C4A H:HEM501 3.0 20.0 1.0 C4C H:HEM501 3.0 20.0 1.0 C1B H:HEM501 3.1 20.0 1.0 C4B H:HEM501 3.1 20.0 1.0 C1C H:HEM501 3.1 20.0 1.0 CHA H:HEM501 3.3 20.0 1.0 CHD H:HEM501 3.4 20.0 1.0 CHB H:HEM501 3.5 20.0 1.0 CB H:CYS359 3.5 39.6 1.0 CHC H:HEM501 3.5 20.0 1.0 C2D H:HEM501 4.1 20.0 1.0 C3D H:HEM501 4.1 20.0 1.0 C2A H:HEM501 4.1 20.0 1.0 C3A H:HEM501 4.2 20.0 1.0 CA H:CYS359 4.2 36.3 1.0 C3C H:HEM501 4.3 20.0 1.0 C2C H:HEM501 4.3 20.0 1.0 C2B H:HEM501 4.3 20.0 1.0 C3B H:HEM501 4.3 20.0 1.0 C11 H:V0A502 4.4 42.2 1.0 C14 H:V0A502 4.5 54.0 1.0 O H:GLY248 4.7 63.8 1.0 N H:GLY361 4.8 31.9 1.0 N H:LEU360 4.8 36.9 1.0 CG2 H:THR252 4.8 52.9 1.0 C H:CYS359 4.9 35.7 1.0

S.A.Newmister, K.R.Srivastava, R.V.Espinoza, K.C.Haatveit, Y.Khatri, R.M.Martini, M.Garcia-Borras, L.M.Podust, K.N.Houk, D.H.Sherman. Tirandamycin C-Bound P450 Monooxygenase Tami To Be Published.