Arsenic in the structure of Crystal Structure of Phl P 6, A Major Timothy Grass Pollen Allergen Co-Crystallized With Zinc (pdb 1nlx)

The binding sites of Arsenic atom in the structure of Crystal Structure of Phl P 6, A Major Timothy Grass Pollen Allergen Co-Crystallized With Zinc (pdb code 1nlx). This binding sites where shown with 5.0 Angstroms radius around Arsenic atom. The 1nlx structure was solved by A.A.FEDOROV, T.BALL, E.V.FEDOROV, S.VRTALA, R.VALENTA, S.C.ALMO, S.K.BURLEY, NEW YORK SGX RESEARCH CENTER FOR STRUCTURAL GENOMICS(NYSGXRC), with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-2.8 Space group P212121 a (A) 110.809 b (A) 110.335 c (A) 159.420 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 24.3 Rfree (%) 27.2 Arsenic Binding Sites: Arsenic binding site 1 out of 7 in 1nlx Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Arsenic in the PDB 1nlx. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Arsenic atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Leu489, A: His490, A: Glu493, N: Leu3089, N: His3090, N: Glu3093, A: Zn6001, N: Zn6014, conact list: Atom Atom Distance (A) As CD1 A:Leu489 4.73 As CD2 A:Leu489 3.91 As CG A:Leu489 4.29 As NE2 A:His490 4.38 As CE1 A:His490 4.56 As OE1 A:Glu493 4.51 As OE2 A:Glu493 3.76 As CD A:Glu493 4.45 As CD1 N:Leu3089 5.00 As CD2 N:Leu3089 4.03 As CG N:Leu3089 4.49 As NE2 N:His3090 4.31 As CD2 N:His3090 4.99 As CE1 N:His3090 4.53 As OE1 N:Glu3093 4.85 As OE2 N:Glu3093 3.95 As CD N:Glu3093 4.73 As ZN A:Zn6001 3.63 As ZN N:Zn6014 3.46 interactive model: Arsenic binding site 2 out of 7 in 1nlx Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Arsenic in the PDB 1nlx. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Arsenic atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Leu689, B: His690, B: Glu693, B: Zn6002, conact list: Atom Atom Distance (A) As CD1 B:Leu689 4.76 As CD2 B:Leu689 3.89 As CG B:Leu689 4.30 As NE2 B:His690 4.40 As CE1 B:His690 4.55 As OE1 B:Glu693 4.50 As OE2 B:Glu693 3.73 As CD B:Glu693 4.43 As ZN B:Zn6002 3.59 interactive model: Arsenic binding site 3 out of 7 in 1nlx Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Arsenic in the PDB 1nlx. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Arsenic atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: C: Leu889, C: His890, C: Glu893, C: Zn6003, conact list: Atom Atom Distance (A) As CD1 C:Leu889 4.76 As CD2 C:Leu889 3.84 As CG C:Leu889 4.29 As NE2 C:His890 4.41 As CE1 C:His890 4.55 As OE1 C:Glu893 4.65 As OE2 C:Glu893 3.88 As CD C:Glu893 4.59 As ZN C:Zn6003 3.46 interactive model: Arsenic binding site 4 out of 7 in 1nlx Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Arsenic in the PDB 1nlx. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Arsenic atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: D: Leu1089, D: His1090, D: Glu1093, F: Leu1489, F: His1490, F: Glu1493, D: Zn6004, F: Zn6006, conact list: Atom Atom Distance (A) As CD1 D:Leu1089 4.99 As CD2 D:Leu1089 4.07 As CG D:Leu1089 4.50 As NE2 D:His1090 4.27 As CD2 D:His1090 4.93 As CE1 D:His1090 4.48 As OE1 D:Glu1093 4.65 As OE2 D:Glu1093 3.80 As CD D:Glu1093 4.56 As CD1 F:Leu1489 4.96 As CD2 F:Leu1489 4.01 As CG F:Leu1489 4.45 As NE2 F:His1490 4.23 As CD2 F:His1490 4.90 As CE1 F:His1490 4.46 As OE1 F:Glu1493 4.56 As OE2 F:Glu1493 3.77 As CD F:Glu1493 4.50 As ZN D:Zn6004 3.48 As ZN F:Zn6006 3.60 interactive model: Arsenic binding site 5 out of 7 in 1nlx Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Arsenic in the PDB 1nlx. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Arsenic atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: E: Leu1289, E: His1290, E: Glu1293, L: Leu2689, L: His2690, L: Glu2693, E: Zn6005, L: Zn6012, conact list: Atom Atom Distance (A) As CD1 E:Leu1289 4.78 As CD2 E:Leu1289 3.95 As CG E:Leu1289 4.36 As NE2 E:His1290 4.52 As CE1 E:His1290 4.67 As OE1 E:Glu1293 4.55 As OE2 E:Glu1293 3.75 As CD E:Glu1293 4.48 As CD1 L:Leu2689 4.83 As CD2 L:Leu2689 3.97 As CG L:Leu2689 4.36 As NE2 L:His2690 4.30 As CD2 L:His2690 4.90 As CE1 L:His2690 4.52 As OE1 L:Glu2693 4.56 As OE2 L:Glu2693 3.65 As CD L:Glu2693 4.42 As ZN E:Zn6005 3.56 As ZN L:Zn6012 3.33 interactive model: Arsenic binding site 6 out of 7 in 1nlx Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Arsenic in the PDB 1nlx. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Arsenic atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: G: Leu1689, G: His1690, G: Glu1693, K: Leu2489, K: His2490, K: Glu2493, G: Zn6007, K: Zn6011, conact list: Atom Atom Distance (A) As CD1 G:Leu1689 4.79 As CD2 G:Leu1689 4.00 As CG G:Leu1689 4.39 As NE2 G:His1690 4.50 As CE1 G:His1690 4.71 As OE1 G:Glu1693 4.42 As OE2 G:Glu1693 3.57 As CD G:Glu1693 4.32 As CD1 K:Leu2489 4.89 As CD2 K:Leu2489 4.06 As CG K:Leu2489 4.43 As NE2 K:His2490 4.28 As CD2 K:His2490 4.89 As CE1 K:His2490 4.50 As OE1 K:Glu2493 4.68 As OE2 K:Glu2493 3.72 As CD K:Glu2493 4.51 As ZN G:Zn6007 3.69 As ZN K:Zn6011 3.28 interactive model: Arsenic binding site 7 out of 7 in 1nlx Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Arsenic in the PDB 1nlx. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Arsenic atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: I: Leu2089, I: His2090, I: Glu2093, M: Leu2889, M: His2890, M: Glu2893, I: Zn6009, M: Zn6013, conact list: Atom Atom Distance (A) As CD1 I:Leu2089 4.85 As CD2 I:Leu2089 4.04 As CG I:Leu2089 4.38 As NE2 I:His2090 4.23 As CD2 I:His2090 4.81 As CE1 I:His2090 4.47 As OE1 I:Glu2093 4.50 As OE2 I:Glu2093 3.63 As CD I:Glu2093 4.37 As CD1 M:Leu2889 4.89 As CD2 M:Leu2889 4.08 As CG M:Leu2889 4.49 As NE2 M:His2890 4.52 As CE1 M:His2890 4.76 As OE1 M:Glu2893 4.47 As OE2 M:Glu2893 3.53 As CD M:Glu2893 4.32 As ZN I:Zn6009 3.31 As ZN M:Zn6013 3.60 interactive model: