Iron in PDB 6i5b: Crystal Structure of Outer Cell Wall Cytochrome Ocwa

The structure of Crystal Structure of Outer Cell Wall Cytochrome Ocwa, PDB code: 6i5b was solved by B.Hermann, O.Einsle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	80.94 / 2.20
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	54.855, 62.969, 84.210, 101.54, 99.13, 98.41
R / Rfree (%)	20.3 / 23.3

The structure of Crystal Structure of Outer Cell Wall Cytochrome Ocwa also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Chlorine	(Cl)	1 atom

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

Binding sites:

The binding sites of Iron atom in the Crystal Structure of Outer Cell Wall Cytochrome Ocwa (pdb code 6i5b). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 18 binding sites of Iron where determined in the Crystal Structure of Outer Cell Wall Cytochrome Ocwa, PDB code: 6i5b:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 18 in the Crystal Structure of Outer Cell Wall Cytochrome Ocwa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Outer Cell Wall Cytochrome Ocwa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe604 b:59.0 occ:1.00 FE A:HEC604 0.0 59.0 1.0 NA A:HEC604 2.0 60.6 1.0 NC A:HEC604 2.1 63.2 1.0 NB A:HEC604 2.1 59.7 1.0 ND A:HEC604 2.1 62.4 1.0 NE2 A:HIS55 2.1 61.0 1.0 NE2 A:HIS200 2.2 51.9 1.0 C1A A:HEC604 3.0 62.0 1.0 C1B A:HEC604 3.0 61.2 1.0 C4A A:HEC604 3.0 58.2 1.0 C4C A:HEC604 3.0 63.2 1.0 C4B A:HEC604 3.0 60.8 1.0 CD2 A:HIS55 3.1 60.0 1.0 C1D A:HEC604 3.1 64.0 1.0 C4D A:HEC604 3.1 64.7 1.0 C1C A:HEC604 3.1 64.7 1.0 CE1 A:HIS55 3.1 59.6 1.0 CE1 A:HIS200 3.1 49.6 1.0 CD2 A:HIS200 3.2 50.5 1.0 CHB A:HEC604 3.4 59.4 1.0 CHD A:HEC604 3.4 62.3 1.0 CHA A:HEC604 3.4 63.0 1.0 CHC A:HEC604 3.4 65.1 1.0 ND1 A:HIS55 4.2 59.5 1.0 CG A:HIS55 4.2 60.1 1.0 C2A A:HEC604 4.2 60.9 1.0 C3A A:HEC604 4.2 61.4 1.0 ND1 A:HIS200 4.3 52.3 1.0 C2B A:HEC604 4.3 60.9 1.0 C3C A:HEC604 4.3 66.7 1.0 C2C A:HEC604 4.3 64.7 1.0 CG A:HIS200 4.3 52.9 1.0 C3B A:HEC604 4.3 59.3 1.0 C2D A:HEC604 4.3 66.9 1.0 C3D A:HEC604 4.4 67.7 1.0

Iron binding site 2 out of 18 in the Crystal Structure of Outer Cell Wall Cytochrome Ocwa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Outer Cell Wall Cytochrome Ocwa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe605 b:76.6 occ:1.00 FE A:HEC605 0.0 76.6 1.0 NA A:HEC605 2.1 83.4 1.0 NB A:HEC605 2.1 68.9 1.0 NC A:HEC605 2.1 66.0 1.0 ND A:HEC605 2.1 76.6 1.0 C4B A:HEC605 3.0 63.6 1.0 C1B A:HEC605 3.0 67.9 1.0 C4C A:HEC605 3.0 61.9 1.0 C1A A:HEC605 3.0 83.9 1.0 C1D A:HEC605 3.0 71.7 1.0 C4D A:HEC605 3.1 76.1 1.0 C4A A:HEC605 3.1 80.9 1.0 C1C A:HEC605 3.1 59.8 1.0 CHD A:HEC605 3.4 66.2 1.0 CHB A:HEC605 3.4 73.3 1.0 CHC A:HEC605 3.4 63.0 1.0 CHA A:HEC605 3.4 78.9 1.0 NE2 A:HIS165 3.5 47.7 1.0 NE2 A:HIS282 4.0 60.0 1.0 CD2 A:HIS282 4.1 59.9 1.0 C2A A:HEC605 4.2 90.3 1.0 C2B A:HEC605 4.2 67.0 1.0 C3A A:HEC605 4.2 85.2 1.0 C2C A:HEC605 4.3 55.3 1.0 CE1 A:HIS165 4.3 46.4 1.0 C3C A:HEC605 4.3 56.8 1.0 C3B A:HEC605 4.3 64.9 1.0 C2D A:HEC605 4.3 70.7 1.0 C3D A:HEC605 4.3 75.7 1.0 O A:HOH764 4.4 72.2 1.0 CD2 A:HIS165 4.6 45.9 1.0 CE1 A:HIS282 4.9 59.8 1.0

Iron binding site 3 out of 18 in the Crystal Structure of Outer Cell Wall Cytochrome Ocwa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Outer Cell Wall Cytochrome Ocwa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe606 b:48.9 occ:1.00 FE A:HEC606 0.0 48.9 1.0 NA A:HEC606 2.0 50.1 1.0 NC A:HEC606 2.0 47.0 1.0 NB A:HEC606 2.1 47.5 1.0 ND A:HEC606 2.1 47.2 1.0 NE2 A:HIS194 2.1 44.4 1.0 NE2 A:HIS345 2.2 43.2 1.0 C4C A:HEC606 3.0 44.5 1.0 C1D A:HEC606 3.0 45.4 1.0 C4A A:HEC606 3.0 50.1 1.0 C1B A:HEC606 3.0 46.6 1.0 C4B A:HEC606 3.0 48.4 1.0 C1A A:HEC606 3.0 52.9 1.0 C4D A:HEC606 3.0 49.2 1.0 CD2 A:HIS194 3.1 45.5 1.0 CE1 A:HIS194 3.1 45.0 1.0 C1C A:HEC606 3.1 46.7 1.0 CE1 A:HIS345 3.2 43.2 1.0 CD2 A:HIS345 3.2 41.3 1.0 CHD A:HEC606 3.4 45.0 1.0 CHB A:HEC606 3.4 47.8 1.0 CHA A:HEC606 3.4 52.1 1.0 CHC A:HEC606 3.4 47.3 1.0 ND1 A:HIS194 4.2 47.0 1.0 CG A:HIS194 4.2 47.1 1.0 C3A A:HEC606 4.2 55.3 1.0 C3C A:HEC606 4.2 45.5 1.0 C2A A:HEC606 4.2 56.3 1.0 C2B A:HEC606 4.2 49.4 1.0 C2C A:HEC606 4.2 44.1 1.0 C2D A:HEC606 4.3 46.5 1.0 ND1 A:HIS345 4.3 42.8 1.0 C3D A:HEC606 4.3 49.0 1.0 C3B A:HEC606 4.3 48.5 1.0 CG A:HIS345 4.3 43.7 1.0 CG1 A:VAL58 4.8 55.5 1.0

Iron binding site 4 out of 18 in the Crystal Structure of Outer Cell Wall Cytochrome Ocwa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Outer Cell Wall Cytochrome Ocwa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe607 b:37.9 occ:1.00 FE A:HEC607 0.0 37.9 1.0 ND A:HEC607 2.0 39.9 1.0 NB A:HEC607 2.1 38.8 1.0 NC A:HEC607 2.1 41.6 1.0 NA A:HEC607 2.1 42.9 1.0 NE2 A:HIS222 2.1 39.9 1.0 NE2 A:HIS67 2.2 39.7 1.0 C4D A:HEC607 3.0 44.4 1.0 C1D A:HEC607 3.0 40.8 1.0 C1B A:HEC607 3.0 39.3 1.0 C4B A:HEC607 3.0 39.9 1.0 C1A A:HEC607 3.1 44.3 1.0 CE1 A:HIS222 3.1 41.7 1.0 C4C A:HEC607 3.1 41.8 1.0 C4A A:HEC607 3.1 40.8 1.0 C1C A:HEC607 3.1 40.8 1.0 CE1 A:HIS67 3.1 39.8 1.0 CD2 A:HIS222 3.2 39.5 1.0 CD2 A:HIS67 3.3 39.4 1.0 CHA A:HEC607 3.4 44.0 1.0 CHD A:HEC607 3.4 43.5 1.0 CHB A:HEC607 3.4 40.9 1.0 CHC A:HEC607 3.4 41.4 1.0 ND1 A:HIS222 4.2 41.8 1.0 C3D A:HEC607 4.2 44.8 1.0 C2D A:HEC607 4.2 42.1 1.0 C2A A:HEC607 4.3 43.6 1.0 C3A A:HEC607 4.3 43.1 1.0 C2B A:HEC607 4.3 39.1 1.0 C2C A:HEC607 4.3 40.6 1.0 CG A:HIS222 4.3 39.4 1.0 ND1 A:HIS67 4.3 39.4 1.0 C3C A:HEC607 4.3 40.8 1.0 C3B A:HEC607 4.3 39.7 1.0 CG A:HIS67 4.4 41.2 1.0 CMD A:HEC605 4.9 71.5 1.0

Iron binding site 5 out of 18 in the Crystal Structure of Outer Cell Wall Cytochrome Ocwa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Crystal Structure of Outer Cell Wall Cytochrome Ocwa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe608 b:53.1 occ:1.00 FE A:HEC608 0.0 53.1 1.0 NC A:HEC608 2.0 49.3 1.0 NA A:HEC608 2.1 57.8 1.0 ND A:HEC608 2.1 50.5 1.0 NB A:HEC608 2.1 53.9 1.0 NE2 A:HIS314 2.3 42.3 1.0 O A:HOH712 2.6 63.3 1.0 C1A A:HEC608 3.0 60.8 1.0 C4D A:HEC608 3.1 50.6 1.0 C4C A:HEC608 3.1 47.6 1.0 C1C A:HEC608 3.1 48.8 1.0 C4B A:HEC608 3.1 52.5 1.0 C4A A:HEC608 3.1 60.4 1.0 C1D A:HEC608 3.1 47.8 1.0 C1B A:HEC608 3.1 55.1 1.0 CE1 A:HIS314 3.2 40.6 1.0 CD2 A:HIS314 3.3 44.0 1.0 CHC A:HEC608 3.4 52.9 1.0 CHA A:HEC608 3.4 53.4 1.0 CHD A:HEC608 3.5 47.4 1.0 CHB A:HEC608 3.5 56.2 1.0 NE2 A:HIS381 4.0 44.8 1.0 O A:HOH763 4.2 59.4 1.0 C2C A:HEC608 4.2 44.4 1.0 C2A A:HEC608 4.3 70.8 1.0 C3A A:HEC608 4.3 65.9 1.0 C3C A:HEC608 4.3 45.5 1.0 C2B A:HEC608 4.3 57.0 1.0 C3D A:HEC608 4.3 52.9 1.0 C2D A:HEC608 4.3 47.2 1.0 ND1 A:HIS314 4.3 40.6 1.0 C3B A:HEC608 4.3 54.6 1.0 CG A:HIS314 4.4 40.6 1.0 CD2 A:HIS381 4.6 45.6 1.0 O A:HOH775 4.7 58.1 1.0 CE1 A:HIS381 5.0 45.8 1.0

Iron binding site 6 out of 18 in the Crystal Structure of Outer Cell Wall Cytochrome Ocwa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Crystal Structure of Outer Cell Wall Cytochrome Ocwa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe609 b:34.9 occ:1.00 FE A:HEC609 0.0 34.9 1.0 NA A:HEC609 2.0 33.0 1.0 NB A:HEC609 2.1 31.7 1.0 NC A:HEC609 2.1 31.9 1.0 ND A:HEC609 2.1 33.4 1.0 NE2 A:HIS424 2.1 31.9 1.0 NE2 A:HIS342 2.1 30.8 1.0 CD2 A:HIS424 3.0 33.0 1.0 C1B A:HEC609 3.0 30.9 1.0 C4B A:HEC609 3.0 33.1 1.0 C1D A:HEC609 3.0 34.8 1.0 C4A A:HEC609 3.0 34.0 1.0 C1A A:HEC609 3.0 34.3 1.0 C4D A:HEC609 3.1 36.1 1.0 C4C A:HEC609 3.1 34.0 1.0 CD2 A:HIS342 3.1 30.6 1.0 C1C A:HEC609 3.1 33.6 1.0 CE1 A:HIS342 3.1 30.1 1.0 CE1 A:HIS424 3.2 33.1 1.0 CHB A:HEC609 3.4 32.0 1.0 CHD A:HEC609 3.4 35.8 1.0 CHA A:HEC609 3.5 34.5 1.0 CHC A:HEC609 3.5 33.5 1.0 CG A:HIS424 4.2 35.1 1.0 ND1 A:HIS424 4.2 34.0 1.0 C2A A:HEC609 4.2 38.0 1.0 C3A A:HEC609 4.2 35.7 1.0 ND1 A:HIS342 4.2 31.9 1.0 CG A:HIS342 4.3 32.7 1.0 C2B A:HEC609 4.3 30.7 1.0 C3C A:HEC609 4.3 32.7 1.0 C2C A:HEC609 4.3 33.0 1.0 C2D A:HEC609 4.3 35.8 1.0 C3B A:HEC609 4.3 32.3 1.0 C3D A:HEC609 4.3 36.4 1.0 CE A:MET414 4.9 35.7 1.0

Iron binding site 7 out of 18 in the Crystal Structure of Outer Cell Wall Cytochrome Ocwa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Crystal Structure of Outer Cell Wall Cytochrome Ocwa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe610 b:33.3 occ:1.00 FE A:HEC610 0.0 33.3 1.0 NB A:HEC610 2.0 32.2 1.0 ND A:HEC610 2.1 35.0 1.0 NA A:HEC610 2.1 33.3 1.0 NC A:HEC610 2.1 32.6 1.0 NE2 A:HIS367 2.1 31.2 1.0 NE2 A:HIS293 2.1 28.3 1.0 C4B A:HEC610 3.0 31.1 1.0 C1B A:HEC610 3.0 31.8 1.0 C1D A:HEC610 3.0 34.9 1.0 C4D A:HEC610 3.0 36.1 1.0 CD2 A:HIS293 3.1 30.4 1.0 C4A A:HEC610 3.1 32.3 1.0 C4C A:HEC610 3.1 32.9 1.0 CE1 A:HIS367 3.1 33.3 1.0 C1A A:HEC610 3.1 33.0 1.0 C1C A:HEC610 3.1 31.5 1.0 CD2 A:HIS367 3.1 33.3 1.0 CE1 A:HIS293 3.2 30.6 1.0 CHC A:HEC610 3.4 31.0 1.0 CHD A:HEC610 3.4 34.0 1.0 CHB A:HEC610 3.4 30.2 1.0 CHA A:HEC610 3.5 34.5 1.0 ND1 A:HIS367 4.2 34.6 1.0 CG A:HIS293 4.2 30.4 1.0 CG A:HIS367 4.2 35.5 1.0 ND1 A:HIS293 4.2 29.0 1.0 C2B A:HEC610 4.3 31.1 1.0 C3A A:HEC610 4.3 31.7 1.0 C2D A:HEC610 4.3 36.5 1.0 C2A A:HEC610 4.3 33.9 1.0 C3D A:HEC610 4.3 37.8 1.0 C3B A:HEC610 4.3 30.1 1.0 C2C A:HEC610 4.3 31.8 1.0 C3C A:HEC610 4.3 31.9 1.0 O A:HOH744 4.6 33.5 1.0 CMD A:HEC608 4.7 45.5 1.0

Iron binding site 8 out of 18 in the Crystal Structure of Outer Cell Wall Cytochrome Ocwa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Crystal Structure of Outer Cell Wall Cytochrome Ocwa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe611 b:34.6 occ:1.00 FE A:HEC611 0.0 34.6 1.0 NB A:HEC611 2.0 33.9 1.0 NA A:HEC611 2.0 34.7 1.0 NC A:HEC611 2.1 34.6 1.0 NE2 A:HIS413 2.1 36.0 1.0 ND A:HEC611 2.1 34.2 1.0 NE2 A:HIS508 2.1 36.9 1.0 C4B A:HEC611 3.0 33.7 1.0 C1B A:HEC611 3.0 34.5 1.0 C1A A:HEC611 3.0 34.9 1.0 C4D A:HEC611 3.0 34.6 1.0 CE1 A:HIS413 3.0 36.3 1.0 CD2 A:HIS413 3.0 35.4 1.0 C1D A:HEC611 3.0 34.0 1.0 C4C A:HEC611 3.1 35.1 1.0 C4A A:HEC611 3.1 36.2 1.0 CE1 A:HIS508 3.1 36.4 1.0 CD2 A:HIS508 3.1 36.3 1.0 C1C A:HEC611 3.1 36.0 1.0 CHC A:HEC611 3.4 34.7 1.0 CHA A:HEC611 3.4 36.5 1.0 CHB A:HEC611 3.4 34.1 1.0 CHD A:HEC611 3.4 35.3 1.0 ND1 A:HIS413 4.1 36.2 1.0 ND1 A:HIS508 4.2 35.4 1.0 CG A:HIS413 4.2 36.6 1.0 CG A:HIS508 4.2 35.1 1.0 C2A A:HEC611 4.2 36.9 1.0 C2B A:HEC611 4.2 35.5 1.0 C3B A:HEC611 4.2 35.4 1.0 C3A A:HEC611 4.2 34.5 1.0 C2C A:HEC611 4.3 35.0 1.0 C3D A:HEC611 4.3 34.6 1.0 C3C A:HEC611 4.3 35.2 1.0 C2D A:HEC611 4.3 35.5 1.0 CB A:SER504 5.0 36.6 1.0

Iron binding site 9 out of 18 in the Crystal Structure of Outer Cell Wall Cytochrome Ocwa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of Crystal Structure of Outer Cell Wall Cytochrome Ocwa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe612 b:40.1 occ:1.00 FE A:HEC612 0.0 40.1 1.0 NA A:HEC612 2.0 40.6 1.0 ND A:HEC612 2.0 38.8 1.0 NC A:HEC612 2.1 39.1 1.0 NB A:HEC612 2.1 38.6 1.0 NE2 A:HIS447 2.1 53.1 1.0 SD A:MET402 2.4 41.9 1.0 C1D A:HEC612 3.0 41.0 1.0 C1A A:HEC612 3.0 39.8 1.0 C4D A:HEC612 3.0 39.3 1.0 C4A A:HEC612 3.0 40.3 1.0 C1B A:HEC612 3.0 39.0 1.0 C4B A:HEC612 3.0 39.8 1.0 C4C A:HEC612 3.1 40.0 1.0 CE1 A:HIS447 3.1 53.1 1.0 C1C A:HEC612 3.1 39.3 1.0 CD2 A:HIS447 3.1 53.1 1.0 CHA A:HEC612 3.4 38.2 1.0 CHD A:HEC612 3.4 41.3 1.0 CHB A:HEC612 3.4 40.9 1.0 CHC A:HEC612 3.4 38.6 1.0 CG A:MET402 3.5 42.0 1.0 CE A:MET402 3.6 40.0 1.0 ND1 A:HIS447 4.2 53.7 1.0 C2A A:HEC612 4.2 42.3 1.0 C3A A:HEC612 4.2 40.2 1.0 CG A:HIS447 4.2 52.8 1.0 C2B A:HEC612 4.3 38.7 1.0 C3D A:HEC612 4.3 42.0 1.0 C2D A:HEC612 4.3 41.1 1.0 C2C A:HEC612 4.3 39.3 1.0 C3C A:HEC612 4.3 39.1 1.0 C3B A:HEC612 4.3 39.1 1.0 CB A:MET402 4.8 42.8 1.0

Iron binding site 10 out of 18 in the Crystal Structure of Outer Cell Wall Cytochrome Ocwa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of Crystal Structure of Outer Cell Wall Cytochrome Ocwa within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1001 b:63.4 occ:1.00 FE B:HEC1001 0.0 63.4 1.0 NA B:HEC1001 2.0 68.7 1.0 NC B:HEC1001 2.1 70.0 1.0 NB B:HEC1001 2.1 64.7 1.0 NE2 B:HIS55 2.1 47.2 1.0 ND B:HEC1001 2.1 73.7 1.0 NE2 B:HIS200 2.2 49.2 1.0 C1A B:HEC1001 3.0 71.7 1.0 C4A B:HEC1001 3.0 67.8 1.0 C1B B:HEC1001 3.0 64.3 1.0 C4B B:HEC1001 3.1 63.6 1.0 CE1 B:HIS55 3.1 49.6 1.0 C4C B:HEC1001 3.1 69.3 1.0 C1D B:HEC1001 3.1 74.7 1.0 C4D B:HEC1001 3.1 77.5 1.0 C1C B:HEC1001 3.1 70.3 1.0 CD2 B:HIS55 3.1 47.1 1.0 CD2 B:HIS200 3.1 49.9 1.0 CE1 B:HIS200 3.2 50.8 1.0 CHB B:HEC1001 3.4 64.6 1.0 CHC B:HEC1001 3.4 67.8 1.0 CHA B:HEC1001 3.4 74.8 1.0 CHD B:HEC1001 3.4 72.3 1.0 ND1 B:HIS55 4.2 52.1 1.0 C3A B:HEC1001 4.2 69.1 1.0 C2A B:HEC1001 4.2 71.7 1.0 CG B:HIS55 4.2 50.7 1.0 ND1 B:HIS200 4.3 52.9 1.0 C2B B:HEC1001 4.3 65.2 1.0 C3C B:HEC1001 4.3 70.5 1.0 C2C B:HEC1001 4.3 70.1 1.0 CG B:HIS200 4.3 53.1 1.0 C3B B:HEC1001 4.3 63.3 1.0 C3D B:HEC1001 4.3 80.4 1.0 C2D B:HEC1001 4.4 81.2 1.0

N.L.Costa, B.Hermann, V.Fourmond, M.M.Faustino, M.Teixeira, O.Einsle, C.M.Paquete, R.O.Louro. How Thermophilic Gram-Positive Organisms Perform Extracellular Electron Transfer: Characterization of the Cell Surface Terminal Reductase Ocwa. Mbio V. 10 2019.
ISSN: ESSN 2150-7511
PubMed: 31431546
DOI: 10.1128/MBIO.01210-19