Atomistry » Fluorine » PDB 6pf9-6q0j » 6pz1
Atomistry »
  Fluorine »
    PDB 6pf9-6q0j »
      6pz1 »

Fluorine in PDB 6pz1: Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 in Complex with Pf-06840003 in Active Site and Si Site

Enzymatic activity of Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 in Complex with Pf-06840003 in Active Site and Si Site

All present enzymatic activity of Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 in Complex with Pf-06840003 in Active Site and Si Site:
1.13.11.52;

Protein crystallography data

The structure of Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 in Complex with Pf-06840003 in Active Site and Si Site, PDB code: 6pz1 was solved by K.N.Pham, A.Lewis-Ballester, S.R.Yeh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.00 / 2.65
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 87.479, 97.858, 131.966, 90.00, 90.00, 90.00
R / Rfree (%) 22 / 27

Other elements in 6pz1:

The structure of Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 in Complex with Pf-06840003 in Active Site and Si Site also contains other interesting chemical elements:

Iron (Fe) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 in Complex with Pf-06840003 in Active Site and Si Site (pdb code 6pz1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 in Complex with Pf-06840003 in Active Site and Si Site, PDB code: 6pz1:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6pz1

Go back to Fluorine Binding Sites List in 6pz1
Fluorine binding site 1 out of 3 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 in Complex with Pf-06840003 in Active Site and Si Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 in Complex with Pf-06840003 in Active Site and Si Site within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:0.8
occ:1.00
 F1 A:AOJ502 0.0 0.8 1.0
C11 A:AOJ502 1.3 0.1 1.0
C8 A:AOJ502 2.4 0.1 1.0
C10 A:AOJ502 2.4 0.2 1.0
C A:GLY262 2.8 88.1 1.0
CA A:GLY262 3.1 88.4 1.0
O A:GLY262 3.1 88.1 1.0
N A:SER263 3.2 88.0 1.0
CD2 A:LEU234 3.6 83.1 1.0
C9 A:AOJ502 3.6 0.0 1.0
C7 A:AOJ502 3.6 0.6 1.0
CB A:LEU234 3.7 83.0 1.0
CA A:SER263 4.0 87.7 1.0
CG A:LEU234 4.0 83.0 1.0
OG1 A:THR379 4.1 0.3 1.0
N A:GLY262 4.1 88.2 1.0
CD1 A:LEU234 4.1 83.0 1.0
C6 A:AOJ502 4.2 0.5 1.0
SG A:CYS129 4.4 76.0 1.0
CB A:THR379 4.5 0.9 1.0
O A:LEU234 4.6 84.2 1.0
C A:SER263 4.7 86.0 1.0
CA A:LEU234 4.8 84.2 1.0
CG2 A:THR379 4.9 0.2 1.0
CE2 A:PHE163 4.9 86.5 1.0
C12 A:AOJ502 5.0 0.7 1.0

Fluorine binding site 2 out of 3 in 6pz1

Go back to Fluorine Binding Sites List in 6pz1
Fluorine binding site 2 out of 3 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 in Complex with Pf-06840003 in Active Site and Si Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 in Complex with Pf-06840003 in Active Site and Si Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F502

b:72.5
occ:1.00
 F1 B:AOJ502 0.0 72.5 1.0
C11 B:AOJ502 1.3 72.3 1.0
C8 B:AOJ502 2.4 72.2 1.0
C10 B:AOJ502 2.4 71.6 1.0
C B:GLY262 3.1 79.1 1.0
CA B:GLY262 3.1 78.9 1.0
O B:GLY262 3.3 79.9 1.0
CD2 B:LEU234 3.5 68.6 1.0
C9 B:AOJ502 3.6 71.3 1.0
C7 B:AOJ502 3.7 71.3 1.0
CD1 B:LEU234 3.7 67.9 1.0
N B:SER263 3.7 78.5 1.0
CB B:LEU234 3.7 67.8 1.0
CG B:LEU234 3.8 68.2 1.0
N B:GLY262 4.1 78.7 1.0
C6 B:AOJ502 4.2 71.0 1.0
OG1 B:THR379 4.3 88.1 1.0
SG B:CYS129 4.3 64.3 1.0
CA B:SER263 4.4 78.0 1.0
CB B:THR379 4.6 88.2 1.0
O B:LEU234 4.7 66.1 1.0
CA B:LEU234 4.8 67.8 1.0
C B:SER263 5.0 77.2 1.0

Fluorine binding site 3 out of 3 in 6pz1

Go back to Fluorine Binding Sites List in 6pz1
Fluorine binding site 3 out of 3 in the Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 in Complex with Pf-06840003 in Active Site and Si Site


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Indoleamine 2,3-Dioxygenase 1 in Complex with Pf-06840003 in Active Site and Si Site within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:0.3
occ:1.00
 F1 B:AOJ503 0.0 0.3 1.0
C11 B:AOJ503 1.3 0.0 1.0
C8 B:AOJ503 2.4 0.7 1.0
C10 B:AOJ503 2.4 0.1 1.0
CG1 B:VAL170 2.9 71.4 1.0
CB B:ALA210 3.4 96.9 1.0
O B:VAL170 3.6 71.9 1.0
C9 B:AOJ503 3.6 0.1 1.0
CE1 B:PHE270 3.6 98.6 1.0
C7 B:AOJ503 3.7 0.7 1.0
CD1 B:PHE270 3.9 98.0 1.0
CB B:ALA174 4.1 79.0 1.0
C6 B:AOJ503 4.2 0.2 1.0
CD1 B:LEU342 4.2 80.4 1.0
C B:VAL170 4.3 71.7 1.0
CB B:VAL170 4.3 71.4 1.0
CA B:ALA210 4.6 96.9 1.0
O2 B:AOJ503 4.7 0.1 1.0
CA B:VAL170 4.7 71.2 1.0
CZ B:PHE270 4.7 99.0 1.0
CD2 B:LEU342 4.7 80.6 1.0
O B:ALA210 4.8 96.7 1.0
C B:ALA210 4.9 97.0 1.0

Reference:

K.N.Pham, A.Lewis-Ballester, S.R.Yeh. Structural Basis of Inhibitor Selectivity in Human Indoleamine 2,3-Dioxygenase 1 and Tryptophan Dioxygenase. J.Am.Chem.Soc. V. 141 18771 2019.
ISSN: ESSN 1520-5126
PubMed: 31682426
DOI: 10.1021/JACS.9B08871
Page generated: Fri Aug 2 00:32:44 2024

Last articles

Mg in 4Y52
Mg in 4Y30
Mg in 4Y2V
Mg in 4Y2X
Mg in 4Y2Y
Mg in 4Y2U
Mg in 4Y2T
Mg in 4Y2Q
Mg in 4Y2R
Mg in 4Y2S
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy