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Fluorine in PDB 3zmq: Src-Derived Mutant Peptide Inhibitor Complex of PTP1B

Enzymatic activity of Src-Derived Mutant Peptide Inhibitor Complex of PTP1B

All present enzymatic activity of Src-Derived Mutant Peptide Inhibitor Complex of PTP1B:
2.7.10.2; 3.1.3.48;

Protein crystallography data

The structure of Src-Derived Mutant Peptide Inhibitor Complex of PTP1B, PDB code: 3zmq was solved by K.Temmerman, V.Pogenberg, C.Meyer, M.Koehn, M.Wilmanns, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.271 / 3.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 61.020, 61.270, 88.690, 90.00, 90.00, 90.00
R / Rfree (%) 24.78 / 30.44

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Src-Derived Mutant Peptide Inhibitor Complex of PTP1B (pdb code 3zmq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Src-Derived Mutant Peptide Inhibitor Complex of PTP1B, PDB code: 3zmq:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3zmq

Go back to Fluorine Binding Sites List in 3zmq
Fluorine binding site 1 out of 2 in the Src-Derived Mutant Peptide Inhibitor Complex of PTP1B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Src-Derived Mutant Peptide Inhibitor Complex of PTP1B within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F4

b:87.9
occ:1.00
F1 C:FTY4 0.0 87.9 1.0
C1 C:FTY4 1.3 84.2 1.0
F2 C:FTY4 2.1 85.2 1.0
CZ C:FTY4 2.2 80.7 1.0
P C:FTY4 2.5 79.9 1.0
O A:ASP181 2.6 60.9 1.0
CE1 C:FTY4 2.7 80.3 1.0
O2P C:FTY4 2.7 78.8 1.0
O3P C:FTY4 3.4 77.5 1.0
CE2 C:FTY4 3.5 79.1 1.0
O1P C:FTY4 3.6 80.6 1.0
C A:ASP181 3.6 60.2 1.0
NE A:ARG221 4.0 44.1 1.0
CE1 A:PHE182 4.0 67.0 1.0
CD1 C:FTY4 4.0 78.8 1.0
CD1 A:PHE182 4.1 67.2 1.0
CZ A:PHE182 4.1 67.6 1.0
OG A:SER215 4.3 51.2 1.0
NH2 A:ARG221 4.3 45.1 1.0
CA A:ASP181 4.4 59.4 1.0
CG A:PHE182 4.4 67.0 1.0
CE2 A:PHE182 4.4 68.4 1.0
CG A:ARG221 4.4 41.5 1.0
CD2 A:PHE182 4.5 68.2 1.0
CZ A:ARG221 4.5 45.1 1.0
CD2 C:FTY4 4.6 77.9 1.0
N A:PHE182 4.6 58.9 1.0
CA A:GLY220 4.7 47.7 1.0
CB A:ASP181 4.7 60.1 1.0
CA A:PHE182 4.7 59.7 1.0
CD A:ARG221 4.8 41.3 1.0
N A:ARG221 4.8 49.8 1.0
N A:GLY220 4.8 44.6 1.0
CG C:FTY4 4.8 77.0 1.0
CG A:GLN262 4.9 48.0 1.0

Fluorine binding site 2 out of 2 in 3zmq

Go back to Fluorine Binding Sites List in 3zmq
Fluorine binding site 2 out of 2 in the Src-Derived Mutant Peptide Inhibitor Complex of PTP1B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Src-Derived Mutant Peptide Inhibitor Complex of PTP1B within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F4

b:85.2
occ:1.00
F2 C:FTY4 0.0 85.2 1.0
C1 C:FTY4 1.3 84.2 1.0
F1 C:FTY4 2.1 87.9 1.0
CZ C:FTY4 2.3 80.7 1.0
P C:FTY4 2.5 79.9 1.0
N A:GLY220 2.7 44.6 1.0
O1P C:FTY4 2.8 80.6 1.0
CA A:GLY220 2.9 47.7 1.0
CE2 C:FTY4 3.1 79.1 1.0
CE1 C:FTY4 3.2 80.3 1.0
O2P C:FTY4 3.5 78.8 1.0
O3P C:FTY4 3.5 77.5 1.0
N A:ARG221 3.6 49.8 1.0
CG A:GLN262 3.6 48.0 1.0
C A:GLY220 3.7 50.0 1.0
CG1 A:ILE219 3.9 41.1 1.0
C A:ILE219 3.9 43.6 1.0
OG A:SER215 4.2 51.2 1.0
CB A:GLN262 4.2 47.8 1.0
O A:ASP181 4.3 60.9 1.0
CD2 C:FTY4 4.3 77.9 1.0
CD1 C:FTY4 4.4 78.8 1.0
CG A:ARG221 4.5 41.5 1.0
N A:ILE219 4.5 41.2 1.0
CA A:ILE219 4.6 41.2 1.0
CB A:ILE219 4.8 41.1 1.0
CB A:SER215 4.9 46.7 1.0
CG C:FTY4 4.9 77.0 1.0
NE A:ARG221 4.9 44.1 1.0
O A:ILE219 4.9 45.5 1.0
CA A:ARG221 4.9 50.6 1.0
O A:GLY220 4.9 52.6 1.0
CD A:GLN262 4.9 49.6 1.0
NE2 A:GLN266 5.0 46.1 1.0
CD1 A:ILE219 5.0 41.3 1.0

Reference:

C.Meyer, B.Hoeger, K.Temmerman, M.Tatarek-Nossol, V.Pogenberg, J.Bernhagen, M.Wilmanns, A.Kapurniotu, M.Kohn. Development of Accessible Peptidic Tool Compounds to Study the Phosphatase PTP1B in Intact Cells. Acs Chem.Biol. V. 9 769 2014.
ISSN: ISSN 1554-8929
PubMed: 24387659
DOI: 10.1021/CB400903U
Page generated: Sun Dec 13 11:58:11 2020

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