Atomistry » Fluorine » PDB 4hxn-4ijh » 4i7s
Atomistry »
  Fluorine »
    PDB 4hxn-4ijh »
      4i7s »

Fluorine in PDB 4i7s: T4 Lysozyme L99A/M102H with 3-Trifluoromethyl-5-Methyl Pyrazole Bound

Enzymatic activity of T4 Lysozyme L99A/M102H with 3-Trifluoromethyl-5-Methyl Pyrazole Bound

All present enzymatic activity of T4 Lysozyme L99A/M102H with 3-Trifluoromethyl-5-Methyl Pyrazole Bound:
3.2.1.17;

Protein crystallography data

The structure of T4 Lysozyme L99A/M102H with 3-Trifluoromethyl-5-Methyl Pyrazole Bound, PDB code: 4i7s was solved by M.Merski, B.K.Shoichet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.51 / 1.69
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 48.580, 75.590, 52.600, 90.00, 93.13, 90.00
R / Rfree (%) 16.9 / 19.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the T4 Lysozyme L99A/M102H with 3-Trifluoromethyl-5-Methyl Pyrazole Bound (pdb code 4i7s). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the T4 Lysozyme L99A/M102H with 3-Trifluoromethyl-5-Methyl Pyrazole Bound, PDB code: 4i7s:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4i7s

Go back to Fluorine Binding Sites List in 4i7s
Fluorine binding site 1 out of 6 in the T4 Lysozyme L99A/M102H with 3-Trifluoromethyl-5-Methyl Pyrazole Bound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of T4 Lysozyme L99A/M102H with 3-Trifluoromethyl-5-Methyl Pyrazole Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:9.2
occ:1.00
FAB A:1DV202 0.0 9.2 1.0
CAJ A:1DV202 1.3 10.6 1.0
FAC A:1DV202 2.2 11.0 1.0
FAD A:1DV202 2.2 10.3 1.0
CAI A:1DV202 2.4 10.2 1.0
NAF A:1DV202 3.3 11.4 1.0
CB A:ALA99 3.3 6.0 1.0
CAE A:1DV202 3.3 12.9 1.0
CA A:TYR88 3.5 8.1 1.0
CD1 A:LEU91 3.5 9.1 1.0
N A:TYR88 3.5 6.8 1.0
CB A:TYR88 3.7 6.7 1.0
CG1 A:VAL87 3.8 6.9 1.0
C A:VAL87 4.1 7.5 1.0
CB A:VAL87 4.2 7.8 1.0
NAG A:1DV202 4.3 10.1 1.0
CAH A:1DV202 4.3 13.4 1.0
CD1 A:TYR88 4.3 8.2 1.0
O A:LEU84 4.4 7.8 1.0
O A:VAL87 4.5 7.3 1.0
CA A:ALA99 4.5 5.4 1.0
CG A:TYR88 4.5 7.2 1.0
CG A:LEU91 4.6 7.9 1.0
CA A:VAL87 4.8 7.5 1.0
C A:TYR88 4.9 8.2 1.0

Fluorine binding site 2 out of 6 in 4i7s

Go back to Fluorine Binding Sites List in 4i7s
Fluorine binding site 2 out of 6 in the T4 Lysozyme L99A/M102H with 3-Trifluoromethyl-5-Methyl Pyrazole Bound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of T4 Lysozyme L99A/M102H with 3-Trifluoromethyl-5-Methyl Pyrazole Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:11.0
occ:1.00
FAC A:1DV202 0.0 11.0 1.0
CAJ A:1DV202 1.3 10.6 1.0
FAD A:1DV202 2.1 10.3 1.0
FAB A:1DV202 2.2 9.2 1.0
CAI A:1DV202 2.3 10.2 1.0
NAF A:1DV202 2.8 11.4 1.0
CB A:ALA99 3.5 6.0 1.0
CAE A:1DV202 3.5 12.9 1.0
CD1 A:ILE78 4.0 6.8 1.0
NAG A:1DV202 4.0 10.1 1.0
CG1 A:ILE78 4.0 5.7 1.0
CB A:LEU84 4.1 6.3 1.0
CD2 A:LEU84 4.2 7.3 1.0
CB A:TYR88 4.2 6.7 1.0
CG2 A:ILE78 4.2 8.5 1.0
O A:LEU84 4.3 7.8 1.0
CAH A:1DV202 4.3 13.4 1.0
CD1 A:LEU84 4.4 8.1 1.0
CG A:LEU84 4.4 6.9 1.0
CA A:ALA99 4.4 5.4 1.0
CD1 A:TYR88 4.5 8.2 1.0
CG2 A:VAL103 4.6 7.3 1.0
CG1 A:VAL111 4.7 9.2 1.0
CA A:TYR88 4.7 8.1 1.0
O A:ALA99 4.7 5.2 1.0
CA A:LEU84 4.7 9.3 1.0
N A:TYR88 4.7 6.8 1.0
C A:ALA99 4.8 6.2 1.0
CB A:ILE78 4.8 6.2 1.0
C A:LEU84 4.8 8.2 1.0
CG A:TYR88 4.9 7.2 1.0

Fluorine binding site 3 out of 6 in 4i7s

Go back to Fluorine Binding Sites List in 4i7s
Fluorine binding site 3 out of 6 in the T4 Lysozyme L99A/M102H with 3-Trifluoromethyl-5-Methyl Pyrazole Bound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of T4 Lysozyme L99A/M102H with 3-Trifluoromethyl-5-Methyl Pyrazole Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:10.3
occ:1.00
FAD A:1DV202 0.0 10.3 1.0
CAJ A:1DV202 1.3 10.6 1.0
FAC A:1DV202 2.1 11.0 1.0
FAB A:1DV202 2.2 9.2 1.0
CAI A:1DV202 2.3 10.2 1.0
CAE A:1DV202 2.8 12.9 1.0
O A:LEU84 3.4 7.8 1.0
CB A:VAL87 3.5 7.8 1.0
CG1 A:VAL87 3.5 6.9 1.0
CD2 A:LEU84 3.5 7.3 1.0
NAF A:1DV202 3.5 11.4 1.0
CA A:LEU84 3.8 9.3 1.0
CB A:LEU84 3.8 6.3 1.0
N A:TYR88 3.9 6.8 1.0
CAH A:1DV202 4.0 13.4 1.0
C A:LEU84 4.0 8.2 1.0
CD2 A:LEU118 4.1 22.7 1.0
CG A:LEU84 4.2 6.9 1.0
NAG A:1DV202 4.3 10.1 1.0
C A:VAL87 4.4 7.5 1.0
CG2 A:VAL87 4.5 8.6 1.0
CA A:VAL87 4.5 7.5 1.0
CA A:TYR88 4.5 8.1 1.0
CB A:TYR88 4.5 6.7 1.0
CD1 A:LEU84 4.9 8.1 1.0
N A:VAL87 5.0 7.5 1.0

Fluorine binding site 4 out of 6 in 4i7s

Go back to Fluorine Binding Sites List in 4i7s
Fluorine binding site 4 out of 6 in the T4 Lysozyme L99A/M102H with 3-Trifluoromethyl-5-Methyl Pyrazole Bound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of T4 Lysozyme L99A/M102H with 3-Trifluoromethyl-5-Methyl Pyrazole Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F202

b:9.9
occ:1.00
FAB B:1DV202 0.0 9.9 1.0
CAJ B:1DV202 1.3 9.9 1.0
FAC B:1DV202 2.1 9.1 1.0
FAD B:1DV202 2.2 9.3 1.0
CAI B:1DV202 2.3 8.7 1.0
NAF B:1DV202 3.2 9.6 1.0
CB B:ALA99 3.2 5.1 1.0
CAE B:1DV202 3.3 13.3 1.0
CD1 B:LEU91 3.5 8.6 1.0
CA B:TYR88 3.5 7.9 1.0
N B:TYR88 3.6 6.1 1.0
CB B:TYR88 3.8 6.0 1.0
CG1 B:VAL87 3.9 7.2 1.0
C B:VAL87 4.2 4.6 1.0
CD1 B:TYR88 4.2 6.8 1.0
NAG B:1DV202 4.2 8.6 1.0
CAH B:1DV202 4.3 14.4 1.0
CB B:VAL87 4.4 8.4 1.0
O B:LEU84 4.4 6.5 1.0
CA B:ALA99 4.5 4.0 1.0
CG B:TYR88 4.5 5.7 1.0
O B:VAL87 4.6 7.1 1.0
CG B:LEU91 4.6 7.3 1.0
CA B:VAL87 4.9 8.1 1.0
C B:TYR88 5.0 8.0 1.0

Fluorine binding site 5 out of 6 in 4i7s

Go back to Fluorine Binding Sites List in 4i7s
Fluorine binding site 5 out of 6 in the T4 Lysozyme L99A/M102H with 3-Trifluoromethyl-5-Methyl Pyrazole Bound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of T4 Lysozyme L99A/M102H with 3-Trifluoromethyl-5-Methyl Pyrazole Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F202

b:9.1
occ:1.00
FAC B:1DV202 0.0 9.1 1.0
CAJ B:1DV202 1.3 9.9 1.0
FAB B:1DV202 2.1 9.9 1.0
FAD B:1DV202 2.2 9.3 1.0
CAI B:1DV202 2.3 8.7 1.0
NAF B:1DV202 2.8 9.6 1.0
CB B:ALA99 3.4 5.1 1.0
CAE B:1DV202 3.6 13.3 1.0
CD1 B:ILE78 3.9 5.6 1.0
CG1 B:ILE78 3.9 5.2 1.0
CG2 B:ILE78 4.0 8.4 1.0
NAG B:1DV202 4.0 8.6 1.0
CB B:LEU84 4.0 9.4 1.0
CB B:TYR88 4.2 6.0 1.0
CD2 B:LEU84 4.3 8.7 1.0
O B:LEU84 4.3 6.5 1.0
CD1 B:TYR88 4.3 6.8 1.0
CAH B:1DV202 4.3 14.4 1.0
CA B:ALA99 4.4 4.0 1.0
CD1 B:LEU84 4.4 9.8 1.0
CG B:LEU84 4.5 8.3 1.0
CB B:ILE78 4.6 5.8 1.0
CA B:TYR88 4.6 7.9 1.0
CA B:LEU84 4.7 6.9 1.0
N B:TYR88 4.7 6.1 1.0
CG2 B:VAL103 4.7 5.2 1.0
O B:ALA99 4.7 7.4 1.0
CG1 B:VAL111 4.7 4.8 1.0
CG B:TYR88 4.8 5.7 1.0
C B:ALA99 4.8 6.1 1.0
C B:LEU84 4.8 7.1 1.0

Fluorine binding site 6 out of 6 in 4i7s

Go back to Fluorine Binding Sites List in 4i7s
Fluorine binding site 6 out of 6 in the T4 Lysozyme L99A/M102H with 3-Trifluoromethyl-5-Methyl Pyrazole Bound


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of T4 Lysozyme L99A/M102H with 3-Trifluoromethyl-5-Methyl Pyrazole Bound within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F202

b:9.3
occ:1.00
FAD B:1DV202 0.0 9.3 1.0
CAJ B:1DV202 1.3 9.9 1.0
FAC B:1DV202 2.2 9.1 1.0
FAB B:1DV202 2.2 9.9 1.0
CAI B:1DV202 2.4 8.7 1.0
CAE B:1DV202 2.8 13.3 1.0
O B:LEU84 3.3 6.5 1.0
CB B:VAL87 3.5 8.4 1.0
NAF B:1DV202 3.6 9.6 1.0
CG1 B:VAL87 3.6 7.2 1.0
CD2 B:LEU84 3.6 8.7 1.0
CA B:LEU84 3.7 6.9 1.0
CB B:LEU84 3.8 9.4 1.0
N B:TYR88 3.8 6.1 1.0
C B:LEU84 3.9 7.1 1.0
CAH B:1DV202 4.1 14.4 1.0
CG B:LEU84 4.2 8.3 1.0
CD2 B:LEU118 4.3 20.8 1.0
C B:VAL87 4.3 4.6 1.0
NAG B:1DV202 4.4 8.6 1.0
CA B:VAL87 4.4 8.1 1.0
CA B:TYR88 4.4 7.9 1.0
CG2 B:VAL87 4.4 9.7 1.0
CB B:TYR88 4.5 6.0 1.0
CD1 B:LEU84 4.9 9.8 1.0
N B:VAL87 4.9 9.0 1.0
N B:LEU84 5.0 7.8 1.0

Reference:

M.Merski, B.K.Shoichet. The Impact of Introducing A Histidine Into An Apolar Cavity Site on Docking and Ligand Recognition. J.Med.Chem. V. 56 2874 2013.
ISSN: ISSN 0022-2623
PubMed: 23473072
DOI: 10.1021/JM301823G
Page generated: Sun Dec 13 12:04:14 2020

Last articles

Zn in 7VD8
Zn in 7V1R
Zn in 7V1Q
Zn in 7VPF
Zn in 7T85
Zn in 7T5F
Zn in 7NF9
Zn in 7M4M
Zn in 7M4O
Zn in 7M4N
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy