Chlorine in PDB 7ah5: Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0706

Enzymatic activity of Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0706

All present enzymatic activity of Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0706:
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-0706, PDB code: 7ah5 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) 46.55 / 2.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 84.988, 93.106, 130.36, 90, 90, 90
R / Rfree (%) 23.1 / 29.2

Other elements in 7ah5:

The structure of Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0706 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-0706 (pdb code 7ah5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0706, PDB code: 7ah5:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7ah5

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Chlorine binding site 1 out of 4 in the Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0706


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-0706 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:51.1
occ:0.81
CL1 A:RCQ502 0.0 51.1 0.8
C04 A:RCQ502 1.8 54.4 0.8
C03 A:RCQ502 2.7 48.7 0.8
C05 A:RCQ502 2.8 53.8 0.8
SG A:CYS129 3.4 64.6 1.0
CA A:GLY262 3.5 53.8 1.0
C A:GLY262 3.6 55.3 1.0
N A:SER263 3.7 55.5 1.0
CD1 A:LEU234 4.0 58.4 1.0
C02 A:RCQ502 4.0 52.6 0.8
C06 A:RCQ502 4.0 52.0 0.8
CD2 A:LEU234 4.2 41.3 1.0
O A:GLY262 4.3 54.8 1.0
N A:TYR126 4.4 43.9 1.0
CA A:TYR126 4.4 47.7 1.0
C01 A:RCQ502 4.6 54.7 0.8
CG A:LEU234 4.6 56.9 1.0
N A:GLY262 4.6 55.5 1.0
CA A:SER263 4.6 50.7 1.0
CB A:TYR126 4.8 53.4 1.0
C A:SER263 4.9 55.5 1.0
CB A:LEU234 4.9 52.4 1.0
CD1 A:TYR126 4.9 54.3 1.0
CE1 A:PHE164 5.0 53.1 1.0
OE1 A:GLN266 5.0 49.5 1.0
O A:SER263 5.0 55.7 1.0

Chlorine binding site 2 out of 4 in 7ah5

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Chlorine binding site 2 out of 4 in the Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0706


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-0706 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:80.2
occ:1.00
CL1 A:RCQ503 0.0 80.2 1.0
C04 A:RCQ503 1.8 63.6 1.0
C03 A:RCQ503 2.7 58.5 1.0
C05 A:RCQ503 2.8 54.4 1.0
CE2 A:PHE214 3.2 63.4 1.0
CHD A:HEM501 3.3 55.5 1.0
CZ A:PHE214 3.4 60.6 1.0
C4C A:HEM501 3.4 54.2 1.0
CBC A:HEM501 3.6 66.4 1.0
C3C A:HEM501 3.7 58.8 1.0
CB A:HIS346 3.8 66.1 1.0
CD2 A:PHE214 3.8 64.0 1.0
CD2 A:HIS346 3.9 57.0 1.0
CAC A:HEM501 3.9 59.8 1.0
CG A:HIS346 4.0 67.3 1.0
C02 A:RCQ503 4.0 55.2 1.0
C06 A:RCQ503 4.0 58.1 1.0
CE1 A:PHE214 4.1 56.7 1.0
NC A:HEM501 4.1 51.0 1.0
C1D A:HEM501 4.2 57.0 1.0
C2C A:HEM501 4.4 56.1 1.0
CD2 A:LEU342 4.4 56.6 1.0
O A:LEU342 4.4 65.2 1.0
CG A:PHE214 4.5 60.4 1.0
CD1 A:PHE214 4.5 52.3 1.0
C01 A:RCQ503 4.5 59.7 1.0
C1C A:HEM501 4.6 51.5 1.0
CA A:HIS346 4.8 65.4 1.0
ND A:HEM501 4.9 54.7 1.0
NE2 A:HIS346 5.0 58.7 1.0
C2D A:HEM501 5.0 59.9 1.0

Chlorine binding site 3 out of 4 in 7ah5

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Chlorine binding site 3 out of 4 in the Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0706


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-0706 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:51.9
occ:0.92
CL1 B:RCQ502 0.0 51.9 0.9
C04 B:RCQ502 1.8 52.0 0.9
C03 B:RCQ502 2.7 50.8 0.9
C05 B:RCQ502 2.8 53.6 0.9
C B:GLY262 3.5 59.0 1.0
SG B:CYS129 3.6 65.4 1.0
CA B:GLY262 3.6 57.2 1.0
O B:GLY262 3.8 56.7 1.0
CD1 B:LEU234 3.8 60.3 1.0
N B:SER263 3.9 58.1 1.0
C02 B:RCQ502 4.0 49.8 0.9
C06 B:RCQ502 4.0 56.9 0.9
CD2 B:LEU234 4.5 70.3 1.0
C01 B:RCQ502 4.5 53.2 0.9
CA B:SER263 4.6 54.0 1.0
CG B:LEU234 4.6 65.0 1.0
CA B:TYR126 4.7 62.2 1.0
N B:GLY262 4.7 63.5 1.0
CD1 B:TYR126 4.8 53.4 1.0
C B:SER263 4.8 52.6 1.0
CB B:LEU234 4.8 51.0 1.0
CE1 B:PHE164 4.9 60.7 1.0
CE2 B:PHE163 4.9 59.1 1.0
O B:SER263 4.9 55.2 1.0
CG2 B:VAL130 4.9 55.4 1.0
N B:TYR126 5.0 61.3 1.0

Chlorine binding site 4 out of 4 in 7ah5

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Chlorine binding site 4 out of 4 in the Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0706


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0706 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl503

b:75.4
occ:0.76
CL1 B:RCQ503 0.0 75.4 0.8
C04 B:RCQ503 1.8 52.5 0.8
C03 B:RCQ503 2.7 54.0 0.8
C05 B:RCQ503 2.8 50.7 0.8
CZ B:PHE214 3.5 63.6 1.0
CE1 B:PHE214 3.6 68.6 1.0
CHD B:HEM501 3.8 54.6 0.9
C4C B:HEM501 3.8 55.4 0.9
CB B:HIS346 3.8 63.6 1.0
CE2 B:PHE214 3.9 67.1 1.0
C3C B:HEM501 3.9 53.5 0.9
CD2 B:HIS346 3.9 55.6 1.0
C02 B:RCQ503 4.0 50.3 0.8
CD1 B:PHE214 4.0 75.6 1.0
C06 B:RCQ503 4.0 55.8 0.8
CAC B:HEM501 4.1 54.7 0.9
CG B:HIS346 4.1 59.9 1.0
CD2 B:PHE214 4.2 64.9 1.0
O B:LEU342 4.3 63.3 1.0
CG B:PHE214 4.3 71.7 1.0
NC B:HEM501 4.4 54.6 0.9
C01 B:RCQ503 4.5 55.1 0.8
CD2 B:LEU342 4.6 59.3 1.0
C2C B:HEM501 4.6 54.7 0.9
C1D B:HEM501 4.7 51.6 0.9
C B:LEU342 4.9 58.0 1.0
C1C B:HEM501 4.9 56.9 0.9
CA B:HIS346 4.9 60.7 1.0
CB B:LEU342 4.9 58.1 1.0

Reference:

U.F.Rohrig, S.R.Majjigapu, A.Reynaud, F.Pojer, N.Dilek, P.Reichenbach, K.Ascencao, M.Irving, G.Coukos, P.Vogel, O.Michielin, V.Zoete. Azole-Based Indoleamine 2,3-Dioxygenase 1 (IDO1) Inhibitors J.Med.Chem. 2021.
ISSN: ISSN 0022-2623
DOI: 10.1021/ACS.JMEDCHEM.0C01968
Page generated: Wed Mar 3 12:56:52 2021

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