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Chlorine in PDB 6r63: Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0358

Enzymatic activity of Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0358

All present enzymatic activity of Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0358:
1.13.11.52;

Protein crystallography data

The structure of Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0358, PDB code: 6r63 was solved by U.F.Roehrig, A.Reynaud, F.Pojer, O.Michielin, V.Zoete, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.45 / 2.89
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 90.910, 97.870, 119.235, 90.00, 90.00, 90.00
R / Rfree (%) 23.4 / 28.7

Other elements in 6r63:

The structure of Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0358 also contains other interesting chemical elements:

Iron (Fe) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0358 (pdb code 6r63). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0358, PDB code: 6r63:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 6r63

Go back to Chlorine Binding Sites List in 6r63
Chlorine binding site 1 out of 3 in the Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0358


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0358 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:55.4
occ:0.84
 CL1 A:JTB502 0.0 55.4 0.8
C8 A:JTB502 1.8 55.0 0.8
C7 A:JTB502 2.7 52.1 0.8
C4 A:JTB502 2.8 60.0 0.8
SG A:CYS129 3.2 45.2 1.0
CA A:GLY262 3.5 49.1 1.0
CD2 A:LEU234 3.6 48.7 1.0
C A:GLY262 3.7 54.4 1.0
O A:GLY262 4.0 56.7 1.0
C3 A:JTB502 4.0 58.7 0.8
C5 A:JTB502 4.1 57.8 0.8
N A:SER263 4.2 57.6 1.0
CG A:LEU234 4.5 47.0 1.0
CA A:TYR126 4.5 49.4 1.0
CD1 A:LEU234 4.5 51.3 1.0
N A:GLY262 4.6 60.1 1.0
C6 A:JTB502 4.6 63.2 0.8
N A:TYR126 4.7 53.6 1.0
CB A:LEU234 4.7 50.5 1.0
CD1 A:TYR126 4.8 55.1 1.0
C A:VAL125 4.9 58.2 1.0
CA A:SER263 4.9 53.8 1.0
CB A:TYR126 4.9 55.1 1.0
CB A:CYS129 4.9 45.0 1.0
O A:VAL125 5.0 55.4 1.0

Chlorine binding site 2 out of 3 in 6r63

Go back to Chlorine Binding Sites List in 6r63
Chlorine binding site 2 out of 3 in the Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0358


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0358 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:75.6
occ:0.89
 CL1 B:JTB502 0.0 75.6 0.9
C8 B:JTB502 1.8 58.6 0.9
C7 B:JTB502 2.8 59.2 0.9
C4 B:JTB502 2.8 56.9 0.9
SG B:CYS129 3.3 66.2 1.0
CA B:GLY262 3.5 75.1 1.0
C B:GLY262 3.7 74.8 1.0
CD1 B:LEU234 3.8 57.0 1.0
N B:SER263 4.0 66.3 1.0
C3 B:JTB502 4.1 61.0 0.9
C5 B:JTB502 4.1 57.7 0.9
CD2 B:LEU234 4.3 61.8 1.0
O B:GLY262 4.3 67.0 1.0
CA B:TYR126 4.4 64.9 1.0
CG B:LEU234 4.4 65.8 1.0
CB B:LEU234 4.6 65.8 1.0
N B:TYR126 4.6 67.0 1.0
C6 B:JTB502 4.6 57.4 0.9
N B:GLY262 4.6 78.4 1.0
CA B:SER263 4.8 65.5 1.0
O B:SER263 4.8 61.4 1.0
CB B:TYR126 4.8 65.1 1.0
CE1 B:PHE164 4.8 66.0 1.0
C B:VAL125 4.9 67.1 1.0
C B:SER263 4.9 62.1 1.0
CD1 B:TYR126 4.9 60.6 1.0
O B:VAL125 5.0 66.1 1.0

Chlorine binding site 3 out of 3 in 6r63

Go back to Chlorine Binding Sites List in 6r63
Chlorine binding site 3 out of 3 in the Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0358


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0358 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl503

b:81.4
occ:0.81
 CL1 B:JTB503 0.0 81.4 0.8
C8 B:JTB503 1.8 69.3 0.8
C7 B:JTB503 2.7 64.6 0.8
C4 B:JTB503 2.8 59.4 0.8
CE1 B:PHE270 3.3 69.2 1.0
CD1 B:PHE270 3.5 74.5 1.0
CD1 B:LEU342 3.6 56.2 1.0
CB B:ALA174 3.8 55.3 1.0
CD2 B:LEU207 4.0 57.7 1.0
C3 B:JTB503 4.0 67.6 0.8
C5 B:JTB503 4.1 63.8 0.8
CZ B:PHE270 4.4 65.5 1.0
CB B:ALA210 4.5 60.8 1.0
C6 B:JTB503 4.5 67.4 0.8
CD2 B:LEU342 4.5 49.2 1.0
CG B:LEU342 4.6 55.1 1.0
CG B:PHE270 4.8 71.6 1.0
O B:VAL170 4.9 68.5 1.0

Reference:

U.F.Rohrig, A.Reynaud, S.R.Majjigapu, P.Vogel, F.Pojer, V.Zoete. Inhibition Mechanisms of Indoleamine 2,3-Dioxygenase 1 (IDO1). J.Med.Chem. V. 62 8784 2019.
ISSN: ISSN 0022-2623
PubMed: 31525930
DOI: 10.1021/ACS.JMEDCHEM.9B00942
Page generated: Mon Jul 29 14:22:04 2024

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