Atomistry » Fluorine » PDB 16pk-1bw7 » 1a08
Atomistry »
  Fluorine »
    PDB 16pk-1bw7 »
      1a08 »

Fluorine in PDB 1a08: C-Src (SH2 Domain) Complexed with Ace-Difluoro Phosphotyr-Glu-(N,N- Dipentyl Amine)

Enzymatic activity of C-Src (SH2 Domain) Complexed with Ace-Difluoro Phosphotyr-Glu-(N,N- Dipentyl Amine)

All present enzymatic activity of C-Src (SH2 Domain) Complexed with Ace-Difluoro Phosphotyr-Glu-(N,N- Dipentyl Amine):
2.7.1.112;

Protein crystallography data

The structure of C-Src (SH2 Domain) Complexed with Ace-Difluoro Phosphotyr-Glu-(N,N- Dipentyl Amine), PDB code: 1a08 was solved by L.Shewchuk, S.Jordan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 6.00 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.900, 67.400, 75.200, 90.00, 90.00, 90.00
R / Rfree (%) 19.2 / n/a

Fluorine Binding Sites:

The binding sites of Fluorine atom in the C-Src (SH2 Domain) Complexed with Ace-Difluoro Phosphotyr-Glu-(N,N- Dipentyl Amine) (pdb code 1a08). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the C-Src (SH2 Domain) Complexed with Ace-Difluoro Phosphotyr-Glu-(N,N- Dipentyl Amine), PDB code: 1a08:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 1a08

Go back to Fluorine Binding Sites List in 1a08
Fluorine binding site 1 out of 4 in the C-Src (SH2 Domain) Complexed with Ace-Difluoro Phosphotyr-Glu-(N,N- Dipentyl Amine)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of C-Src (SH2 Domain) Complexed with Ace-Difluoro Phosphotyr-Glu-(N,N- Dipentyl Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F101

b:23.5
occ:1.00
F1 C:FTY101 0.0 23.5 1.0
C1 C:FTY101 1.4 13.1 1.0
HG A:SER180 1.8 0.0 1.0
F2 C:FTY101 2.1 17.9 1.0
CZ C:FTY101 2.4 12.9 1.0
OG A:SER180 2.6 26.8 1.0
P C:FTY101 2.6 13.4 1.0
HG1 A:THR183 2.8 0.0 1.0
O2P C:FTY101 2.9 20.9 1.0
O1P C:FTY101 2.9 14.9 1.0
CE1 C:FTY101 3.0 9.1 1.0
H A:THR183 3.4 0.0 1.0
H A:THR182 3.5 0.0 1.0
CE2 C:FTY101 3.6 12.5 1.0
OG1 A:THR183 3.6 34.4 1.0
CB A:SER180 3.7 17.1 1.0
O3P C:FTY101 3.8 10.0 1.0
HZ2 A:LYS206 3.8 0.0 1.0
CE A:LYS206 3.8 20.8 1.0
CG2 A:THR182 3.9 33.5 1.0
CB A:THR182 3.9 30.3 1.0
H2 C:HOH517 4.1 0.0 1.0
H A:GLU181 4.1 0.0 1.0
N A:THR183 4.2 30.3 1.0
NZ A:LYS206 4.3 23.4 1.0
OE1 B:GLU160 4.3 62.2 1.0
CA A:SER180 4.3 20.9 1.0
CB A:THR183 4.3 30.5 1.0
CD1 C:FTY101 4.3 16.0 1.0
N A:THR182 4.3 30.4 1.0
HZ1 A:LYS206 4.4 0.0 1.0
N A:GLU181 4.5 29.2 1.0
HH12 A:ARG178 4.6 0.0 1.0
CA A:THR182 4.6 29.9 1.0
C A:SER180 4.7 27.0 1.0
CD2 C:FTY101 4.7 13.6 1.0
C A:THR182 4.8 31.6 1.0
HH21 A:ARG158 4.8 0.0 1.0
CA A:THR183 4.9 30.1 1.0
HH22 A:ARG178 4.9 0.0 1.0
CG A:LYS206 4.9 12.4 1.0
CD A:LYS206 5.0 16.8 1.0
O C:HOH517 5.0 39.0 1.0

Fluorine binding site 2 out of 4 in 1a08

Go back to Fluorine Binding Sites List in 1a08
Fluorine binding site 2 out of 4 in the C-Src (SH2 Domain) Complexed with Ace-Difluoro Phosphotyr-Glu-(N,N- Dipentyl Amine)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of C-Src (SH2 Domain) Complexed with Ace-Difluoro Phosphotyr-Glu-(N,N- Dipentyl Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F101

b:17.9
occ:1.00
F2 C:FTY101 0.0 17.9 1.0
C1 C:FTY101 1.4 13.1 1.0
F1 C:FTY101 2.1 23.5 1.0
HG A:SER180 2.3 0.0 1.0
CZ C:FTY101 2.3 12.9 1.0
CE2 C:FTY101 2.6 12.5 1.0
P C:FTY101 2.7 13.4 1.0
O1P C:FTY101 2.9 14.9 1.0
OG A:SER180 3.2 26.8 1.0
O3P C:FTY101 3.2 10.0 1.0
CB A:CYS188 3.4 11.4 1.0
SG A:CYS188 3.6 13.1 1.0
CE1 C:FTY101 3.6 9.1 1.0
HH22 A:ARG178 3.6 0.0 1.0
CB A:SER180 3.7 17.1 1.0
HH12 A:ARG178 3.7 0.0 1.0
O2P C:FTY101 3.8 20.9 1.0
CA A:SER180 3.9 20.9 1.0
CD2 C:FTY101 3.9 13.6 1.0
H A:GLU181 4.2 0.0 1.0
NH2 A:ARG178 4.2 12.8 1.0
NH1 A:ARG178 4.2 12.9 1.0
O A:TYR187 4.3 6.3 1.0
HH21 A:ARG158 4.4 0.0 1.0
CZ A:ARG178 4.6 18.7 1.0
CA A:CYS188 4.6 6.7 1.0
CD1 C:FTY101 4.6 16.0 1.0
CE A:LYS206 4.7 20.8 1.0
HG1 A:THR183 4.7 0.0 1.0
H A:THR182 4.7 0.0 1.0
CG C:FTY101 4.8 16.5 1.0
CG A:LYS206 4.8 12.4 1.0
C A:TYR187 4.8 4.7 1.0
N A:GLU181 4.8 29.2 1.0
C A:SER180 4.8 27.0 1.0
HH21 A:ARG178 4.8 0.0 1.0
HH11 A:ARG178 4.9 0.0 1.0
H A:THR183 4.9 0.0 1.0
N A:SER180 5.0 19.4 1.0
CA A:LYS206 5.0 11.7 1.0

Fluorine binding site 3 out of 4 in 1a08

Go back to Fluorine Binding Sites List in 1a08
Fluorine binding site 3 out of 4 in the C-Src (SH2 Domain) Complexed with Ace-Difluoro Phosphotyr-Glu-(N,N- Dipentyl Amine)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of C-Src (SH2 Domain) Complexed with Ace-Difluoro Phosphotyr-Glu-(N,N- Dipentyl Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F101

b:34.9
occ:1.00
F1 D:FTY101 0.0 34.9 1.0
C1 D:FTY101 1.4 30.2 1.0
F2 D:FTY101 2.2 30.5 1.0
CZ D:FTY101 2.4 29.7 1.0
OG B:SER180 2.6 52.6 1.0
CE1 D:FTY101 2.7 26.0 1.0
P D:FTY101 2.7 35.3 1.0
O2P D:FTY101 2.8 38.0 1.0
HG B:SER180 2.9 0.0 1.0
H B:THR183 3.1 0.0 1.0
O1P D:FTY101 3.1 37.5 1.0
H B:THR182 3.5 0.0 1.0
CE2 D:FTY101 3.6 28.1 1.0
HZ2 B:LYS206 3.7 0.0 1.0
CB B:SER180 3.7 49.4 1.0
CE B:LYS206 3.7 31.8 1.0
CB B:THR182 3.7 68.6 1.0
O3P D:FTY101 3.9 33.1 1.0
OG1 B:THR183 3.9 74.2 1.0
HG1 B:THR182 3.9 0.0 1.0
N B:THR183 4.0 65.9 1.0
CD1 D:FTY101 4.0 26.2 1.0
OG1 B:THR182 4.2 71.4 1.0
NZ B:LYS206 4.2 39.1 1.0
CA B:SER180 4.2 52.9 1.0
N B:THR182 4.3 66.8 1.0
H B:GLU181 4.3 0.0 1.0
CB B:THR183 4.4 70.8 1.0
HZ1 B:LYS206 4.5 0.0 1.0
CA B:THR182 4.5 68.2 1.0
C B:SER180 4.6 57.3 1.0
HG1 B:THR183 4.6 0.0 1.0
N B:GLU181 4.6 60.5 1.0
CG2 B:THR182 4.7 71.2 1.0
CD2 D:FTY101 4.7 27.6 1.0
HH12 B:ARG178 4.7 0.0 1.0
CG D:FTY101 4.8 21.3 1.0
C B:THR182 4.9 67.2 1.0
HH21 B:ARG158 4.9 0.0 1.0
CD B:LYS206 4.9 26.2 1.0
CA B:THR183 4.9 66.7 1.0
CG B:LYS206 4.9 18.0 1.0

Fluorine binding site 4 out of 4 in 1a08

Go back to Fluorine Binding Sites List in 1a08
Fluorine binding site 4 out of 4 in the C-Src (SH2 Domain) Complexed with Ace-Difluoro Phosphotyr-Glu-(N,N- Dipentyl Amine)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of C-Src (SH2 Domain) Complexed with Ace-Difluoro Phosphotyr-Glu-(N,N- Dipentyl Amine) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F101

b:30.5
occ:1.00
F2 D:FTY101 0.0 30.5 1.0
C1 D:FTY101 1.4 30.2 1.0
F1 D:FTY101 2.2 34.9 1.0
CZ D:FTY101 2.4 29.7 1.0
P D:FTY101 2.7 35.3 1.0
CE2 D:FTY101 2.8 28.1 1.0
O1P D:FTY101 2.9 37.5 1.0
OG B:SER180 3.0 52.6 1.0
O3P D:FTY101 3.3 33.1 1.0
CB B:SER180 3.3 49.4 1.0
CB B:CYS188 3.4 8.8 1.0
CA B:SER180 3.4 52.9 1.0
HH12 B:ARG178 3.5 0.0 1.0
CE1 D:FTY101 3.5 26.0 1.0
HG B:SER180 3.7 0.0 1.0
SG B:CYS188 3.8 13.5 1.0
O2P D:FTY101 3.8 38.0 1.0
HH22 B:ARG178 3.8 0.0 1.0
H B:GLU181 4.0 0.0 1.0
NH1 B:ARG178 4.0 18.7 1.0
CD2 D:FTY101 4.1 27.6 1.0
O B:TYR187 4.3 12.4 1.0
NH2 B:ARG178 4.3 15.8 1.0
C B:SER180 4.4 57.3 1.0
H B:THR182 4.4 0.0 1.0
CA B:CYS188 4.4 16.1 1.0
CZ B:ARG178 4.4 17.5 1.0
HH21 B:ARG158 4.5 0.0 1.0
N B:GLU181 4.5 60.5 1.0
N B:SER180 4.6 47.9 1.0
HH11 B:ARG178 4.6 0.0 1.0
H B:THR183 4.6 0.0 1.0
CD1 D:FTY101 4.6 26.2 1.0
C B:TYR187 4.7 17.7 1.0
CE B:LYS206 4.7 31.8 1.0
N B:CYS188 4.8 14.3 1.0
CG D:FTY101 4.9 21.3 1.0
CG B:LYS206 4.9 18.0 1.0

Reference:

P.S.Charifson, L.M.Shewchuk, W.Rocque, C.W.Hummel, S.R.Jordan, C.Mohr, G.J.Pacofsky, M.R.Peel, M.Rodriguez, D.D.Sternbach, T.G.Consler. Peptide Ligands of PP60(C-Src) SH2 Domains: A Thermodynamic and Structural Study. Biochemistry V. 36 6283 1997.
ISSN: ISSN 0006-2960
PubMed: 9174343
DOI: 10.1021/BI970019N
Page generated: Sun Dec 13 11:28:02 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