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Vanadium in PDB 6zak: Room Temperature Xfel Isopenicillin N Synthase Structure in Complex with the Fe(IV)=O Mimic Vo and Acv.

Enzymatic activity of Room Temperature Xfel Isopenicillin N Synthase Structure in Complex with the Fe(IV)=O Mimic Vo and Acv.

All present enzymatic activity of Room Temperature Xfel Isopenicillin N Synthase Structure in Complex with the Fe(IV)=O Mimic Vo and Acv.:
1.21.3.1;

Protein crystallography data

The structure of Room Temperature Xfel Isopenicillin N Synthase Structure in Complex with the Fe(IV)=O Mimic Vo and Acv., PDB code: 6zak 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) 34.41 / 1.54
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 41.79, 75.564, 101.724, 90, 90, 90
R / Rfree (%) 19.7 / 22.6

Vanadium Binding Sites:

The binding sites of Vanadium atom in the Room Temperature Xfel Isopenicillin N Synthase Structure in Complex with the Fe(IV)=O Mimic Vo and Acv. (pdb code 6zak). This binding sites where shown within 5.0 Angstroms radius around Vanadium atom.
In total only one binding site of Vanadium was determined in the Room Temperature Xfel Isopenicillin N Synthase Structure in Complex with the Fe(IV)=O Mimic Vo and Acv., PDB code: 6zak:

Vanadium binding site 1 out of 1 in 6zak

Go back to Vanadium Binding Sites List in 6zak
Vanadium binding site 1 out of 1 in the Room Temperature Xfel Isopenicillin N Synthase Structure in Complex with the Fe(IV)=O Mimic Vo and Acv.


Mono view


Stereo pair view

A full contact list of Vanadium with other atoms in the V binding site number 1 of Room Temperature Xfel Isopenicillin N Synthase Structure in Complex with the Fe(IV)=O Mimic Vo and Acv. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:V403

b:17.3
occ:1.00
 V1 A:VVO403 0.0 17.3 1.0
O1 A:VVO403 1.6 17.1 1.0
NE2 A:HIS214 2.1 16.0 1.0
O A:HOH517 2.1 16.7 1.0
NE2 A:HIS270 2.1 14.0 1.0
OD1 A:ASP216 2.2 17.3 1.0
S17 A:ACV402 2.4 18.9 1.0
CE1 A:HIS214 3.0 14.2 1.0
CD2 A:HIS270 3.1 16.0 1.0
H161 A:ACV402 3.1 20.3 1.0
CE1 A:HIS270 3.1 15.1 1.0
CD2 A:HIS214 3.1 18.0 1.0
HE1 A:HIS214 3.1 17.1 1.0
CG A:ASP216 3.2 15.7 1.0
HD2 A:HIS270 3.2 19.2 1.0
HE1 A:HIS270 3.3 18.1 1.0
H373 A:ACV402 3.3 16.4 1.0
C16 A:ACV402 3.3 16.9 1.0
HD2 A:HIS214 3.3 21.6 1.0
OD2 A:ASP216 3.5 17.1 1.0
H332 A:ACV402 3.6 21.1 1.0
H162 A:ACV402 3.7 20.3 1.0
ND1 A:HIS214 4.1 15.8 1.0
HNT A:ACV402 4.1 22.3 1.0
ND1 A:HIS270 4.2 15.6 1.0
CG A:HIS270 4.2 13.8 1.0
CG A:HIS214 4.2 15.9 1.0
C37 A:ACV402 4.2 13.7 1.0
O A:HOH665 4.3 22.9 1.0
HA A:ASP216 4.3 20.4 1.0
H371 A:ACV402 4.3 16.4 1.0
C33 A:ACV402 4.5 17.6 1.0
CB A:ASP216 4.5 16.7 1.0
H331 A:ACV402 4.5 21.1 1.0
HE1 A:PHE285 4.6 19.6 1.0
N29 A:ACV402 4.6 18.6 1.0
C12 A:ACV402 4.7 17.4 1.0
HG21 A:THR221 4.8 16.8 1.0
CA A:ASP216 4.8 17.0 1.0
O A:HOH614 4.8 24.1 1.0
HD1 A:HIS214 4.9 19.0 1.0
C32 A:ACV402 4.9 17.7 1.0
C13 A:ACV402 4.9 20.0 1.0
HD1 A:HIS270 5.0 18.7 1.0
HNB A:ACV402 5.0 20.4 1.0
H372 A:ACV402 5.0 16.4 1.0
HD21 A:ASN252 5.0 20.4 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 the Fe(IV)=O Mimic Vo and Acv. To Be Published.
Page generated: Fri Oct 11 20:34:12 2024

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