Iron in PDB 4coo: Crystal Structure of Human Cystathionine Beta-Synthase (DELTA516-525) at 2.0 Angstrom Resolution

All present enzymatic activity of Crystal Structure of Human Cystathionine Beta-Synthase (DELTA516-525) at 2.0 Angstrom Resolution:
4.2.1.22;

The structure of Crystal Structure of Human Cystathionine Beta-Synthase (DELTA516-525) at 2.0 Angstrom Resolution, PDB code: 4coo was solved by T.J.Mccorvie, J.Kopec, M.Vollamar, C.Strain-Damerell, S.Bushell, A.Bradley, C.Tallant, W.Kiyani, D.S.Froese, E.S.Carpenter, N.Burgess-Brown, F.Von Delft, C.Arrowsmith, A.Edwards, C.Bountra, W.W.Yue, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	95.56 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	70.264, 116.193, 167.990, 90.00, 90.00, 90.00
R / Rfree (%)	17.381 / 20.068

The structure of Crystal Structure of Human Cystathionine Beta-Synthase (DELTA516-525) at 2.0 Angstrom Resolution also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Iron atom in the Crystal Structure of Human Cystathionine Beta-Synthase (DELTA516-525) at 2.0 Angstrom Resolution (pdb code 4coo). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Human Cystathionine Beta-Synthase (DELTA516-525) at 2.0 Angstrom Resolution, PDB code: 4coo:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Human Cystathionine Beta-Synthase (DELTA516-525) at 2.0 Angstrom Resolution


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 Human Cystathionine Beta-Synthase (DELTA516-525) at 2.0 Angstrom Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1549 b:32.8 occ:1.00 FE A:HEM1549 0.0 32.8 1.0 ND A:HEM1549 1.9 32.9 1.0 NA A:HEM1549 2.0 33.2 1.0 NC A:HEM1549 2.1 29.6 1.0 NB A:HEM1549 2.1 33.5 1.0 NE2 A:HIS65 2.2 33.7 1.0 SG A:CYS52 2.5 36.0 1.0 C1D A:HEM1549 2.9 29.8 1.0 C4A A:HEM1549 3.0 34.7 1.0 C1B A:HEM1549 3.0 33.0 1.0 C4C A:HEM1549 3.0 29.2 1.0 C4D A:HEM1549 3.0 33.3 1.0 C1A A:HEM1549 3.0 34.9 1.0 C4B A:HEM1549 3.1 35.2 1.0 CE1 A:HIS65 3.1 33.6 1.0 C1C A:HEM1549 3.1 32.5 1.0 CD2 A:HIS65 3.1 32.9 1.0 CHD A:HEM1549 3.3 28.5 1.0 CHB A:HEM1549 3.3 32.9 1.0 CHA A:HEM1549 3.5 33.8 1.0 CB A:CYS52 3.5 36.3 1.0 CHC A:HEM1549 3.6 32.1 1.0 C3A A:HEM1549 4.2 37.2 1.0 CA A:CYS52 4.2 38.1 1.0 C2D A:HEM1549 4.2 32.4 1.0 C3C A:HEM1549 4.2 29.8 1.0 C2A A:HEM1549 4.2 36.3 1.0 C2B A:HEM1549 4.2 37.2 1.0 C3D A:HEM1549 4.2 30.8 1.0 ND1 A:HIS65 4.2 33.2 1.0 C2C A:HEM1549 4.3 27.5 1.0 CG A:HIS65 4.3 33.5 1.0 C3B A:HEM1549 4.3 33.4 1.0 NH1 A:ARG266 4.5 35.6 1.0 N A:THR53 4.8 39.7 1.0 C A:CYS52 4.9 39.1 1.0 CB A:TRP54 4.9 35.1 1.0 N A:TRP54 5.0 37.2 1.0 CD A:PRO64 5.0 37.3 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Human Cystathionine Beta-Synthase (DELTA516-525) at 2.0 Angstrom Resolution


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 Human Cystathionine Beta-Synthase (DELTA516-525) at 2.0 Angstrom Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1539 b:53.5 occ:1.00 FE B:HEM1539 0.0 53.5 1.0 ND B:HEM1539 1.9 61.2 1.0 NA B:HEM1539 2.0 61.6 1.0 NC B:HEM1539 2.1 56.9 1.0 NB B:HEM1539 2.1 64.7 1.0 NE2 B:HIS65 2.1 54.9 1.0 SG B:CYS52 2.3 54.2 1.0 C4D B:HEM1539 2.9 56.3 1.0 C1D B:HEM1539 2.9 53.6 1.0 C1A B:HEM1539 3.0 62.2 1.0 C4A B:HEM1539 3.0 62.0 1.0 CD2 B:HIS65 3.0 57.3 1.0 C4C B:HEM1539 3.1 57.0 1.0 C1B B:HEM1539 3.1 62.4 1.0 C4B B:HEM1539 3.1 69.6 1.0 C1C B:HEM1539 3.1 60.7 1.0 CE1 B:HIS65 3.2 55.7 1.0 CHD B:HEM1539 3.4 55.0 1.0 CHA B:HEM1539 3.4 60.7 1.0 CHB B:HEM1539 3.4 59.5 1.0 CB B:CYS52 3.5 53.2 1.0 CHC B:HEM1539 3.5 66.6 1.0 CA B:CYS52 4.1 56.5 1.0 C3D B:HEM1539 4.2 56.5 1.0 C2D B:HEM1539 4.2 55.8 1.0 C2A B:HEM1539 4.2 64.0 1.0 CG B:HIS65 4.2 58.7 1.0 C3A B:HEM1539 4.2 66.0 1.0 ND1 B:HIS65 4.2 57.2 1.0 C3C B:HEM1539 4.3 57.7 1.0 C2C B:HEM1539 4.3 57.6 1.0 C2B B:HEM1539 4.3 69.7 1.0 C3B B:HEM1539 4.4 72.2 1.0 NH1 B:ARG266 4.5 60.0 1.0 N B:THR53 4.9 59.1 1.0 C B:CYS52 4.9 57.1 1.0 CB B:TRP54 4.9 53.9 1.0 CD B:PRO64 4.9 65.9 1.0 CG B:PRO64 5.0 65.4 1.0

T.J.Mccorvie, J.Kopec, S.Hyung, F.Fitzpatrick, X.Feng, D.Termine, C.Strain-Damerell, M.Vollmar, J.Fleming, J.M.Janz, C.Bulawa, W.W.Yue. Inter-Domain Communication of Human Cystathionine Beta Synthase: Structural Basis of S-Adenosyl-L-Methionine Activation. J.Biol.Chem. 2014.
ISSN: ESSN 1083-351X
PubMed: 25336647
DOI: 10.1074/JBC.M114.610782