The binding sites of Fluorine atom in the structure of Crystal Structure of Ksp in Complex With Inhibitor 9H (pdb code 2g1q). This binding sites where shown with 5.0 Angstroms radius around Fluorine atom.
The 2g1q structure was solved by Y.YAN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below:
| Resolution (A) | 50.0-2.5 | | Space group | P212121 | | a (A) | 68.680 | | b (A) | 79.640 | | c (A) | 158.700 | | alpha (°) | 90.00 | | beta (°) | 90.00 | | gamma (°) | 90.00 | | Rfactor (%) | 23.4 | | Rfree (%) | 27.9 |
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Fluorine binding site 1 out of 4 in 2g1q
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Click to enlarge | 
Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Fluorine in the PDB 2g1q. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Fluorine atom, shown by VdW sphere
Residues shown as a stick model or VDW spheres: A: Glu116, A: Ile136, A: Pro137, A: Leu214, A: N9h604, | conact list:
| Atom | Atom | Distance (A) | | F | O A:Glu116 | 4.45 | | F | OE1 A:Glu116 | 4.45 | | F | CB A:Glu116 | 3.47 | | F | OE2 A:Glu116 | 4.29 | | F | CD A:Glu116 | 3.99 | | F | C A:Glu116 | 4.60 | | F | CG A:Glu116 | 3.74 | | F | CA A:Glu116 | 3.88 | | F | CB A:Ile136 | 3.69 | | F | CD1 A:Ile136 | 4.01 | | F | CG2 A:Ile136 | 3.57 | | F | CG1 A:Ile136 | 4.42 | | F | CA A:Ile136 | 4.91 | | F | N A:Pro137 | 4.63 | | F | CD A:Pro137 | 3.89 | | F | CG A:Pro137 | 4.87 | | F | CB A:Leu214 | 4.92 | | F | CD1 A:Leu214 | 4.24 | | F | CD2 A:Leu214 | 4.09 | | F | CG A:Leu214 | 4.65 | | F | C1 A:N9h604 | 4.06 | | F | F40 A:N9h604 | 0.00 | | F | C14 A:N9h604 | 2.82 | | F | N12 A:N9h604 | 4.84 | | F | C2 A:N9h604 | 3.67 | | F | N1 A:N9h604 | 4.16 | | F | C6 A:N9h604 | 3.61 | | F | C5 A:N9h604 | 2.34 | | F | C4 A:N9h604 | 1.32 | | F | C13 A:N9h604 | 4.33 | | F | C10 A:N9h604 | 2.89 | | F | C17 A:N9h604 | 4.98 | | F | C3 A:N9h604 | 2.38 |
| interactive model:
| Fluorine binding site 2 out of 4 in 2g1q
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Click to enlarge | 
Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Fluorine in the PDB 2g1q. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Fluorine atom, shown by VdW sphere
Residues shown as a stick model or VDW spheres: A: Glu116, A: Leu160, A: Leu172, A: Leu214, A: Gly217, A: Ala218, A: Arg221, A: N9h604, | conact list:
| Atom | Atom | Distance (A) | | F | OE2 A:Glu116 | 4.84 | | F | CD2 A:Leu160 | 3.35 | | F | CG A:Leu160 | 4.84 | | F | CD2 A:Leu172 | 4.87 | | F | O A:Leu214 | 4.15 | | F | C A:Leu214 | 4.94 | | F | CA A:Leu214 | 4.83 | | F | O A:Gly217 | 3.91 | | F | N A:Gly217 | 4.40 | | F | C A:Gly217 | 3.42 | | F | CA A:Gly217 | 3.35 | | F | N A:Ala218 | 3.68 | | F | CA A:Ala218 | 4.51 | | F | CZ A:Arg221 | 3.97 | | F | CG A:Arg221 | 4.31 | | F | NE A:Arg221 | 4.45 | | F | NH2 A:Arg221 | 4.08 | | F | NH1 A:Arg221 | 4.00 | | F | C1 A:N9h604 | 1.29 | | F | C2 A:N9h604 | 2.32 | | F | C6 A:N9h604 | 2.32 | | F | C5 A:N9h604 | 3.60 | | F | C4 A:N9h604 | 4.03 | | F | C10 A:N9h604 | 4.87 | | F | C3 A:N9h604 | 3.61 | | F | F41 A:N9h604 | 0.00 |
| interactive model:
| Fluorine binding site 3 out of 4 in 2g1q
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Click to enlarge | 
Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Fluorine in the PDB 2g1q. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Fluorine atom, shown by VdW sphere
Residues shown as a stick model or VDW spheres: B: Glu116, B: Ile136, B: Pro137, B: Leu214, B: N9h605, | conact list:
| Atom | Atom | Distance (A) | | F | O B:Glu116 | 4.41 | | F | OE1 B:Glu116 | 4.61 | | F | CB B:Glu116 | 3.77 | | F | OE2 B:Glu116 | 4.65 | | F | CD B:Glu116 | 4.22 | | F | C B:Glu116 | 4.68 | | F | CG B:Glu116 | 3.87 | | F | CA B:Glu116 | 4.09 | | F | CB B:Ile136 | 3.78 | | F | CD1 B:Ile136 | 4.30 | | F | CG2 B:Ile136 | 3.58 | | F | CG1 B:Ile136 | 4.61 | | F | CA B:Ile136 | 4.98 | | F | N B:Pro137 | 4.62 | | F | CD B:Pro137 | 3.86 | | F | CG B:Pro137 | 4.85 | | F | CB B:Leu214 | 4.81 | | F | CD1 B:Leu214 | 4.12 | | F | CD2 B:Leu214 | 3.83 | | F | CG B:Leu214 | 4.47 | | F | C1 B:N9h605 | 4.07 | | F | F40 B:N9h605 | 0.00 | | F | C14 B:N9h605 | 2.82 | | F | N12 B:N9h605 | 4.81 | | F | C2 B:N9h605 | 3.68 | | F | N1 B:N9h605 | 4.06 | | F | C6 B:N9h605 | 3.62 | | F | C5 B:N9h605 | 2.37 | | F | C4 B:N9h605 | 1.34 | | F | C13 B:N9h605 | 4.33 | | F | C10 B:N9h605 | 2.84 | | F | C17 B:N9h605 | 4.92 | | F | C3 B:N9h605 | 2.38 |
| interactive model:
| Fluorine binding site 4 out of 4 in 2g1q
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Click to enlarge | 
Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Fluorine in the PDB 2g1q. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Fluorine atom, shown by VdW sphere
Residues shown as a stick model or VDW spheres: B: Glu116, B: Leu160, B: Leu214, B: Gly217, B: Ala218, B: Arg221, B: N9h605, | conact list:
| Atom | Atom | Distance (A) | | F | OE2 B:Glu116 | 4.94 | | F | CD2 B:Leu160 | 3.78 | | F | O B:Leu214 | 3.84 | | F | C B:Leu214 | 4.80 | | F | CA B:Leu214 | 4.96 | | F | O B:Gly217 | 3.70 | | F | N B:Gly217 | 4.41 | | F | C B:Gly217 | 3.17 | | F | CA B:Gly217 | 3.33 | | F | N B:Ala218 | 3.25 | | F | CB B:Ala218 | 4.77 | | F | CA B:Ala218 | 3.98 | | F | CD B:Arg221 | 4.81 | | F | CZ B:Arg221 | 3.91 | | F | CG B:Arg221 | 4.04 | | F | NE B:Arg221 | 4.41 | | F | NH2 B:Arg221 | 4.26 | | F | NH1 B:Arg221 | 3.68 | | F | C1 B:N9h605 | 1.33 | | F | C2 B:N9h605 | 2.33 | | F | C6 B:N9h605 | 2.38 | | F | C5 B:N9h605 | 3.69 | | F | C4 B:N9h605 | 4.07 | | F | C10 B:N9h605 | 4.81 | | F | C3 B:N9h605 | 3.59 | | F | F41 B:N9h605 | 0.00 |
| interactive model:
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