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Iron in PDB 6zai: Room Temperature Xfel Isopenicillin N Synthase Structure in Complex with Fe, O2 and Acv After Exposure to Dioxygen For 1600MS.

Enzymatic activity of Room Temperature Xfel Isopenicillin N Synthase Structure in Complex with Fe, O2 and Acv After Exposure to Dioxygen For 1600MS.

All present enzymatic activity of Room Temperature Xfel Isopenicillin N Synthase Structure in Complex with Fe, O2 and Acv After Exposure to Dioxygen For 1600MS.:
1.21.3.1;

Protein crystallography data

The structure of Room Temperature Xfel Isopenicillin N Synthase Structure in Complex with Fe, O2 and Acv After Exposure to Dioxygen For 1600MS., PDB code: 6zai was solved by P.Rabe, J.J.A.G.Kamps, K.Sutherlin, C.Pharm, M.A.Mcdonough, T.M.Leissing, P.Aller, A.Butryn, J.Linyard, P.Lang, J.Brem, F.D.Fuller, A.Batyuk, M.S.Hunter, I.Pettinati, I.J.Clifton, R.Alonso-Mori, S.Gul, I.Young, I.Kim, A.Bhowmick, L.Oriordan, A.S.Brewster, T.D.W.Claridge, N.K.Sauter, V.Yachandra, J.Yano, J.F.Kern, A.M.Orville, C.J.Schofield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.27 / 1.55
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 41.918, 75.798, 101.848, 90, 90, 90
R / Rfree (%) 16.5 / 18.6

Iron Binding Sites:

The binding sites of Iron atom in the Room Temperature Xfel Isopenicillin N Synthase Structure in Complex with Fe, O2 and Acv After Exposure to Dioxygen For 1600MS. (pdb code 6zai). 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 Room Temperature Xfel Isopenicillin N Synthase Structure in Complex with Fe, O2 and Acv After Exposure to Dioxygen For 1600MS., PDB code: 6zai:

Iron binding site 1 out of 1 in 6zai

Go back to Iron Binding Sites List in 6zai
Iron binding site 1 out of 1 in the Room Temperature Xfel Isopenicillin N Synthase Structure in Complex with Fe, O2 and Acv After Exposure to Dioxygen For 1600MS.


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Room Temperature Xfel Isopenicillin N Synthase Structure in Complex with Fe, O2 and Acv After Exposure to Dioxygen For 1600MS. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe405

b:20.7
occ:1.00
 OD1 A:ASP216 2.0 21.4 1.0
O A:HOH583 2.1 25.2 1.0
NE2 A:HIS270 2.1 19.1 1.0
NE2 A:HIS214 2.2 20.0 1.0
O1 A:OXY404 2.2 33.1 0.8
S17 A:ACV403 2.4 33.2 1.0
H333 A:ACV403 2.7 46.9 0.2
CE1 A:HIS270 3.0 18.4 1.0
CG A:ASP216 3.0 19.5 1.0
CD2 A:HIS214 3.1 20.2 1.0
CD2 A:HIS270 3.2 21.0 1.0
HE1 A:HIS270 3.2 22.1 1.0
H161 A:ACV403 3.2 45.1 1.0
CE1 A:HIS214 3.2 21.8 1.0
HD2 A:HIS214 3.2 24.3 1.0
O2 A:OXY404 3.3 41.3 0.8
H331 A:ACV403 3.4 46.9 0.2
HD2 A:HIS270 3.4 25.2 1.0
OD2 A:ASP216 3.4 20.8 1.0
C16 A:ACV403 3.4 37.6 1.0
HE1 A:HIS214 3.4 26.2 1.0
C33 A:ACV403 3.5 39.0 0.2
H371 A:ACV403 3.5 44.7 0.2
H162 A:ACV403 3.8 45.1 1.0
H373 A:ACV403 4.0 44.7 0.2
C37 A:ACV403 4.1 37.2 0.2
ND1 A:HIS270 4.1 18.9 1.0
O A:HOH636 4.2 32.3 1.0
CG A:HIS270 4.2 19.5 1.0
H332 A:ACV403 4.3 46.9 0.2
CG A:HIS214 4.3 17.4 1.0
ND1 A:HIS214 4.3 19.8 1.0
HA A:ASP216 4.3 24.2 1.0
CB A:ASP216 4.4 21.0 1.0
HNT A:ACV403 4.4 49.0 0.8
C32 A:ACV403 4.4 39.5 0.2
HNT A:ACV403 4.5 48.5 0.2
HE1 A:PHE285 4.5 26.7 1.0
N29 A:ACV403 4.6 40.4 0.2
N29 A:ACV403 4.6 40.8 0.8
C12 A:ACV403 4.7 39.6 1.0
C32 A:ACV403 4.7 40.4 0.8
CA A:ASP216 4.7 20.1 1.0
C13 A:ACV403 4.7 40.4 0.8
C13 A:ACV403 4.8 40.5 0.2
HB3 A:ASP216 4.8 25.2 1.0
HG21 A:THR221 4.8 20.8 1.0
HD21 A:ASN252 4.9 22.0 1.0
HD1 A:HIS270 4.9 22.7 1.0
N A:ASP216 4.9 21.0 1.0
HB2 A:ASP216 5.0 25.2 1.0
H A:ASP216 5.0 25.2 1.0

Reference:

P.Rabe, J.J.A.G.Kamps, K.Sutherlin, C.Pharm, M.A.Mcdonough, T.M.Leissing, P.Aller, A.Butryn, J.Linyard, P.Lang, J.Brem, F.D.Fuller, A.Batyuk, M.S.Hunter, I.Pettinati, I.J.Clifton, R.Alonso-Mori, S.Gul, I.Young, I.Kim, A.Bhowmick, L.Oriordan, A.S.Brewster, T.D.W.Claridge, N.K.Sauter, V.Yachandra, J.Yano, J.F.Kern, A.M.Orville, C.J.Schofield. Room Temperature Xfel Isopenicillin N Synthase Structure in Complex with Fe, O2 and Acv After Exposure to Dioxygen For 1600MS. To Be Published.
Page generated: Wed Aug 6 17:17:32 2025

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