Fluorine in PDB 6eyj: E-Selectin Lectin, Egf-Like and Two Scr Domains Complexed with Glycomimetic Ligand NV354

The structure of E-Selectin Lectin, Egf-Like and Two Scr Domains Complexed with Glycomimetic Ligand NV354, PDB code: 6eyj was solved by R.P.Jakob, P.Zihlmann, R.C.Preston, N.Varga, B.Ernst, T.Maier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.22 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	52.580, 71.040, 92.160, 90.00, 93.73, 90.00
R / Rfree (%)	21.9 / 25.9

The structure of E-Selectin Lectin, Egf-Like and Two Scr Domains Complexed with Glycomimetic Ligand NV354 also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Fluorine atom in the E-Selectin Lectin, Egf-Like and Two Scr Domains Complexed with Glycomimetic Ligand NV354 (pdb code 6eyj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the E-Selectin Lectin, Egf-Like and Two Scr Domains Complexed with Glycomimetic Ligand NV354, PDB code: 6eyj:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the E-Selectin Lectin, Egf-Like and Two Scr Domains Complexed with Glycomimetic Ligand NV354


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of E-Selectin Lectin, Egf-Like and Two Scr Domains Complexed with Glycomimetic Ligand NV354 within 5.0Å range: probe atom residue distance (Å) B Occ A:F308 b:82.2 occ:1.00 FBP A:C5H308 0.0 82.2 1.0 CBN A:C5H308 1.3 77.9 1.0 FBO A:C5H308 2.2 78.1 1.0 FBQ A:C5H308 2.2 78.5 1.0 CAZ A:C5H308 2.3 71.9 1.0 OAY A:C5H308 2.7 69.6 1.0 O A:HOH482 3.2 67.7 1.0 O1 A:C5H308 3.3 79.4 1.0 CBA A:C5H308 3.8 69.8 1.0 NH1 A:ARG84 3.8 86.3 1.0 C2 A:C5H308 3.9 79.2 1.0 C1 A:C5H308 4.0 80.9 1.0 CAX A:C5H308 4.0 72.7 1.0 O5 A:C5H308 4.3 82.4 1.0 OBB A:C5H308 4.3 68.2 1.0 O4 A:C5H308 4.3 75.0 1.0 OAW A:C5H308 4.4 77.3 1.0 CAQ A:C5H308 4.5 78.7 1.0 CZ A:ARG84 4.5 0.4 1.0 CAV A:C5H308 4.5 79.2 1.0 NH2 A:ARG84 4.6 0.6 1.0 O2 A:C5H308 4.7 78.1 1.0 CBC A:C5H308 4.9 70.5 1.0

Fluorine binding site 2 out of 6 in the E-Selectin Lectin, Egf-Like and Two Scr Domains Complexed with Glycomimetic Ligand NV354


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of E-Selectin Lectin, Egf-Like and Two Scr Domains Complexed with Glycomimetic Ligand NV354 within 5.0Å range: probe atom residue distance (Å) B Occ A:F308 b:78.5 occ:1.00 FBQ A:C5H308 0.0 78.5 1.0 CBN A:C5H308 1.4 77.9 1.0 FBO A:C5H308 2.2 78.1 1.0 FBP A:C5H308 2.2 82.2 1.0 CAZ A:C5H308 2.4 71.9 1.0 OAY A:C5H308 2.7 69.6 1.0 OBB A:C5H308 2.8 68.2 1.0 ND2 A:ASN82 3.0 69.7 1.0 CBA A:C5H308 3.1 69.8 1.0 OE2 A:GLU80 3.3 84.9 1.0 NH2 A:ARG84 3.6 0.6 1.0 NH1 A:ARG84 3.7 86.3 1.0 CZ A:ARG84 3.8 0.4 1.0 CAX A:C5H308 4.1 72.7 1.0 CG A:ASN82 4.3 77.9 1.0 CD A:GLU80 4.4 81.7 1.0 CBC A:C5H308 4.4 70.5 1.0 NE A:ARG84 4.5 0.6 1.0 CBE A:C5H308 4.6 72.4 1.0 OE1 A:GLU80 4.7 61.7 1.0 OD1 A:ASN82 4.7 73.2 1.0

Fluorine binding site 3 out of 6 in the E-Selectin Lectin, Egf-Like and Two Scr Domains Complexed with Glycomimetic Ligand NV354


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of E-Selectin Lectin, Egf-Like and Two Scr Domains Complexed with Glycomimetic Ligand NV354 within 5.0Å range: probe atom residue distance (Å) B Occ A:F308 b:78.1 occ:1.00 FBO A:C5H308 0.0 78.1 1.0 CBN A:C5H308 1.3 77.9 1.0 FBP A:C5H308 2.2 82.2 1.0 FBQ A:C5H308 2.2 78.5 1.0 CAZ A:C5H308 2.4 71.9 1.0 CBA A:C5H308 3.0 69.8 1.0 O4 A:C5H308 3.2 75.0 1.0 OE2 A:GLU80 3.4 84.9 1.0 OBB A:C5H308 3.4 68.2 1.0 OAY A:C5H308 3.6 69.6 1.0 OH A:TYR94 4.1 74.3 1.0 O5 A:C5H308 4.3 82.4 1.0 NH2 A:ARG97 4.3 62.7 1.0 C2 A:C5H308 4.4 79.2 1.0 CBC A:C5H308 4.5 70.5 1.0 O1 A:C5H308 4.5 79.4 1.0 C4 A:C5H308 4.5 78.3 1.0 CD A:GLU80 4.6 81.7 1.0 C1 A:C5H308 4.6 80.9 1.0 CAX A:C5H308 4.8 72.7 1.0 ND2 A:ASN82 4.9 69.7 1.0 C3 A:C5H308 4.9 80.2 1.0 O A:HOH482 4.9 67.7 1.0 C5 A:C5H308 5.0 80.4 1.0

Fluorine binding site 4 out of 6 in the E-Selectin Lectin, Egf-Like and Two Scr Domains Complexed with Glycomimetic Ligand NV354


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of E-Selectin Lectin, Egf-Like and Two Scr Domains Complexed with Glycomimetic Ligand NV354 within 5.0Å range: probe atom residue distance (Å) B Occ B:F308 b:70.5 occ:1.00 FBP B:C5H308 0.0 70.5 1.0 CBN B:C5H308 1.3 68.5 1.0 FBO B:C5H308 2.2 72.4 1.0 FBQ B:C5H308 2.3 67.5 1.0 CAZ B:C5H308 2.3 62.8 1.0 OAY B:C5H308 2.7 59.9 1.0 O1 B:C5H308 3.3 59.9 1.0 NH1 B:ARG84 3.8 69.1 1.0 CBA B:C5H308 3.8 59.1 1.0 C2 B:C5H308 3.9 65.2 1.0 CAX B:C5H308 4.0 56.9 1.0 C1 B:C5H308 4.0 63.9 1.0 O5 B:C5H308 4.3 65.1 1.0 OBB B:C5H308 4.3 56.8 1.0 O4 B:C5H308 4.4 53.9 1.0 OAW B:C5H308 4.4 56.1 1.0 CAV B:C5H308 4.5 53.1 1.0 CZ B:ARG84 4.5 92.9 1.0 CAQ B:C5H308 4.5 55.5 1.0 NH2 B:ARG84 4.6 87.1 1.0 O2 B:C5H308 4.7 64.5 1.0 CBC B:C5H308 4.9 56.7 1.0 OE2 B:GLU80 5.0 60.0 1.0 CBE B:C5H308 5.0 55.5 1.0

Fluorine binding site 5 out of 6 in the E-Selectin Lectin, Egf-Like and Two Scr Domains Complexed with Glycomimetic Ligand NV354


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of E-Selectin Lectin, Egf-Like and Two Scr Domains Complexed with Glycomimetic Ligand NV354 within 5.0Å range: probe atom residue distance (Å) B Occ B:F308 b:67.5 occ:1.00 FBQ B:C5H308 0.0 67.5 1.0 CBN B:C5H308 1.4 68.5 1.0 FBO B:C5H308 2.2 72.4 1.0 FBP B:C5H308 2.3 70.5 1.0 CAZ B:C5H308 2.4 62.8 1.0 OAY B:C5H308 2.8 59.9 1.0 OBB B:C5H308 2.8 56.8 1.0 ND2 B:ASN82 3.0 63.4 1.0 CBA B:C5H308 3.1 59.1 1.0 OE2 B:GLU80 3.2 60.0 1.0 NH2 B:ARG84 3.6 87.1 1.0 NH1 B:ARG84 3.8 69.1 1.0 CZ B:ARG84 3.8 92.9 1.0 CAX B:C5H308 4.1 56.9 1.0 CG B:ASN82 4.3 66.4 1.0 CD B:GLU80 4.3 69.1 1.0 CBC B:C5H308 4.4 56.7 1.0 NE B:ARG84 4.5 82.0 1.0 CBE B:C5H308 4.6 55.5 1.0 OE1 B:GLU80 4.6 71.5 1.0 OD1 B:ASN82 4.7 44.8 1.0

Fluorine binding site 6 out of 6 in the E-Selectin Lectin, Egf-Like and Two Scr Domains Complexed with Glycomimetic Ligand NV354


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of E-Selectin Lectin, Egf-Like and Two Scr Domains Complexed with Glycomimetic Ligand NV354 within 5.0Å range: probe atom residue distance (Å) B Occ B:F308 b:72.4 occ:1.00 FBO B:C5H308 0.0 72.4 1.0 CBN B:C5H308 1.3 68.5 1.0 FBP B:C5H308 2.2 70.5 1.0 FBQ B:C5H308 2.2 67.5 1.0 CAZ B:C5H308 2.4 62.8 1.0 CBA B:C5H308 3.0 59.1 1.0 OE2 B:GLU80 3.2 60.0 1.0 O4 B:C5H308 3.3 53.9 1.0 OBB B:C5H308 3.4 56.8 1.0 OAY B:C5H308 3.6 59.9 1.0 OH B:TYR94 4.1 66.6 1.0 O5 B:C5H308 4.3 65.1 1.0 NH2 B:ARG97 4.3 50.6 1.0 C2 B:C5H308 4.4 65.2 1.0 CD B:GLU80 4.5 69.1 1.0 CBC B:C5H308 4.5 56.7 1.0 C4 B:C5H308 4.5 61.0 1.0 O1 B:C5H308 4.5 59.9 1.0 C1 B:C5H308 4.7 63.9 1.0 CAX B:C5H308 4.8 56.9 1.0 C3 B:C5H308 4.9 65.2 1.0 ND2 B:ASN82 4.9 63.4 1.0 C5 B:C5H308 5.0 64.6 1.0

N.Varga, P.Zihlmann, R.C.Preston, R.P.Jakob, T.Maier, B.Ernst. E-Selectin Lectin with Different Glycomimetic Ligands To Be Published.