Iron in PDB 5cmv: Ultrafast Dynamics in Myoglobin: Dark-State, Co-Ligated Structure

The structure of Ultrafast Dynamics in Myoglobin: Dark-State, Co-Ligated Structure, PDB code: 5cmv was solved by T.R.M.Barends, L.Foucar, A.Ardevol, K.J.Nass, A.Aquila, S.Botha, R.B.Doak, K.Falahati, E.Hartmann, M.Hilpert, M.Heinz, M.C.Hoffmann, J.Koefinger, J.Koglin, G.Kovacsova, M.Liang, D.Milathianaki, H.T.Lemke, J.Reinstein, C.M.Roome, R.L.Shoeman, G.J.Williams, I.Burghardt, G.Hummer, S.Boutet, I.Schlichting, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.71 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	63.600, 28.800, 35.600, 90.00, 106.50, 90.00
R / Rfree (%)	16 / 20.4

The binding sites of Iron atom in the Ultrafast Dynamics in Myoglobin: Dark-State, Co-Ligated Structure (pdb code 5cmv). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Ultrafast Dynamics in Myoglobin: Dark-State, Co-Ligated Structure, PDB code: 5cmv:

Iron binding site 1 out of 1 in the Ultrafast Dynamics in Myoglobin: Dark-State, Co-Ligated Structure


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Ultrafast Dynamics in Myoglobin: Dark-State, Co-Ligated Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:21.3 occ:1.00 FE A:HEM201 0.0 21.3 1.0 C A:CMO204 1.9 18.5 1.0 NB A:HEM201 2.0 16.6 1.0 NA A:HEM201 2.0 16.9 1.0 ND A:HEM201 2.0 16.9 1.0 NC A:HEM201 2.0 15.7 1.0 NE2 A:HIS93 2.2 17.5 1.0 C1A A:HEM201 3.0 19.5 1.0 C4B A:HEM201 3.0 17.4 1.0 C4D A:HEM201 3.0 20.4 1.0 C1D A:HEM201 3.1 17.9 1.0 C1B A:HEM201 3.1 16.4 1.0 C4C A:HEM201 3.1 14.8 1.0 O A:CMO204 3.1 24.6 1.0 C1C A:HEM201 3.1 14.6 1.0 C4A A:HEM201 3.1 17.2 1.0 CE1 A:HIS93 3.1 17.2 1.0 CD2 A:HIS93 3.2 14.8 1.0 CHA A:HEM201 3.4 18.7 1.0 CHD A:HEM201 3.4 16.4 1.0 CHC A:HEM201 3.4 16.0 1.0 CHB A:HEM201 3.4 16.9 1.0 ND1 A:HIS93 4.3 17.9 1.0 C2A A:HEM201 4.3 18.0 1.0 C3B A:HEM201 4.3 16.2 1.0 C2B A:HEM201 4.3 16.2 1.0 C3A A:HEM201 4.3 20.0 1.0 C3D A:HEM201 4.3 18.5 1.0 C2D A:HEM201 4.3 21.5 1.0 C2C A:HEM201 4.3 15.7 1.0 C3C A:HEM201 4.3 14.9 1.0 CG A:HIS93 4.3 16.3 1.0 CG2 A:VAL68 4.7 19.1 1.0 NE2 A:HIS64 4.7 23.1 1.0

T.R.Barends, L.Foucar, A.Ardevol, K.Nass, A.Aquila, S.Botha, R.B.Doak, K.Falahati, E.Hartmann, M.Hilpert, M.Heinz, M.C.Hoffmann, J.Kofinger, J.E.Koglin, G.Kovacsova, M.Liang, D.Milathianaki, H.T.Lemke, J.Reinstein, C.M.Roome, R.L.Shoeman, G.J.Williams, I.Burghardt, G.Hummer, S.Boutet, I.Schlichting. Direct Observation of Ultrafast Collective Motions in Co Myoglobin Upon Ligand Dissociation. Science V. 350 445 2015.
ISSN: ESSN 1095-9203
PubMed: 26359336
DOI: 10.1126/SCIENCE.AAC5492