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Iron in PDB 6zaj: Room Temperature Xfel Isopenicillin N Synthase Structure in Complex with Fe, O2 and Acv After Exposure to Dioxygen For 3000MS.

Enzymatic activity of Room Temperature Xfel Isopenicillin N Synthase Structure in Complex with Fe, O2 and Acv After Exposure to Dioxygen For 3000MS.

All present enzymatic activity of Room Temperature Xfel Isopenicillin N Synthase Structure in Complex with Fe, O2 and Acv After Exposure to Dioxygen For 3000MS.:
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 3000MS., PDB code: 6zaj 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) 21.13 / 1.53
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 41.885, 75.639, 101.897, 90, 90, 90
R / Rfree (%) 17.8 / 19.8

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 3000MS. (pdb code 6zaj). 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 3000MS., PDB code: 6zaj:

Iron binding site 1 out of 1 in 6zaj

Go back to Iron Binding Sites List in 6zaj
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 3000MS.


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 3000MS. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe404

b:24.3
occ:1.00
 O2 A:OXY403 2.0 29.7 0.9
OD1 A:ASP216 2.0 24.2 1.0
O A:HOH540 2.1 22.7 1.0
NE2 A:HIS214 2.2 22.9 1.0
NE2 A:HIS270 2.2 22.1 1.0
S17 A:ACV402 2.4 38.6 1.0
O1 A:OXY403 3.0 35.1 0.9
CG A:ASP216 3.0 21.8 1.0
CE1 A:HIS270 3.1 18.4 1.0
CD2 A:HIS214 3.1 19.6 1.0
CE1 A:HIS214 3.1 19.4 1.0
CD2 A:HIS270 3.2 17.0 1.0
HE1 A:HIS270 3.3 22.1 1.0
HD2 A:HIS214 3.3 23.5 1.0
HE1 A:HIS214 3.3 23.3 1.0
HD2 A:HIS270 3.3 20.4 1.0
OD2 A:ASP216 3.4 21.1 1.0
C16 A:ACV402 3.5 41.7 1.0
ND1 A:HIS270 4.2 18.3 1.0
ND1 A:HIS214 4.2 19.8 1.0
O A:HOH650 4.3 35.0 1.0
CG A:HIS214 4.3 19.3 1.0
CG A:HIS270 4.3 17.2 1.0
HA A:ASP216 4.3 22.8 1.0
CB A:ASP216 4.4 20.1 1.0
HE1 A:PHE285 4.5 26.7 1.0
N29 A:ACV402 4.5 50.5 1.0
C13 A:ACV402 4.7 47.0 1.0
C12 A:ACV402 4.8 46.8 1.0
CA A:ASP216 4.8 19.0 1.0
HG21 A:THR221 4.8 22.9 1.0
HB3 A:ASP216 4.9 24.2 1.0
HD21 A:ASN252 4.9 21.9 1.0
N A:ASP216 5.0 19.6 1.0
HD1 A:HIS270 5.0 21.9 1.0
HB2 A:ASP216 5.0 24.2 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 3000MS. To Be Published.
Page generated: Wed Aug 7 18:22:40 2024

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