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Chlorine in PDB 7ah4: Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0363

Enzymatic activity of Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0363

All present enzymatic activity of Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0363:
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-0363, PDB code: 7ah4 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) 48.71 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 86.571, 97.422, 131.739, 90, 90, 90
R / Rfree (%) 21.4 / 24.9

Other elements in 7ah4:

The structure of Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0363 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-0363 (pdb code 7ah4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0363, PDB code: 7ah4:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 7ah4

Go back to Chlorine Binding Sites List in 7ah4
Chlorine binding site 1 out of 6 in the Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0363


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-0363 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:40.0
occ:0.81
 CL1 A:RCN502 0.0 40.0 0.8
C6 A:RCN502 1.8 41.2 0.8
C1 A:RCN502 2.7 43.5 0.8
C5 A:RCN502 2.7 43.3 0.8
SG A:CYS129 3.4 38.2 1.0
CA A:GLY262 3.5 42.2 1.0
C A:GLY262 3.7 49.5 1.0
N A:SER263 3.8 45.9 1.0
C2 A:RCN502 4.0 43.3 0.8
C4 A:RCN502 4.0 44.6 0.8
CD1 A:LEU234 4.1 47.6 1.0
CD2 A:LEU234 4.2 41.3 1.0
O A:GLY262 4.3 50.7 1.0
CA A:TYR126 4.4 40.4 1.0
N A:GLY262 4.5 46.1 1.0
N A:TYR126 4.5 42.5 1.0
C3 A:RCN502 4.5 42.5 0.8
CG A:LEU234 4.6 46.5 1.0
CA A:SER263 4.7 54.3 1.0
CB A:LEU234 4.7 44.2 1.0
CB A:TYR126 4.8 44.1 1.0
C A:VAL125 4.8 40.4 1.0
CD1 A:TYR126 4.9 42.8 1.0

Chlorine binding site 2 out of 6 in 7ah4

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Chlorine binding site 2 out of 6 in the Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0363


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-0363 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:49.4
occ:0.56
 CL1 A:RCN503 0.0 49.4 0.6
C6 A:RCN503 1.8 47.5 0.6
N12 A:RCN503 2.7 47.2 0.4
C5 A:RCN503 2.7 46.0 0.6
C1 A:RCN503 2.7 48.5 0.6
N11 A:RCN503 2.9 48.9 0.4
CB A:ALA174 3.4 41.2 1.0
N10 A:RCN503 3.7 49.6 0.4
CE2 A:PHE270 3.7 53.8 1.0
CD1 A:LEU342 3.7 48.8 1.0
CB A:ALA210 3.8 44.6 1.0
C3 A:RCN503 4.0 47.4 0.4
C7 A:RCN503 4.0 48.6 0.4
CD2 A:PHE270 4.0 54.0 1.0
C2 A:RCN503 4.0 48.8 0.6
C4 A:RCN503 4.0 48.0 0.6
CG1 A:VAL170 4.2 47.4 1.0
CD2 A:LEU207 4.2 44.8 1.0
CD2 A:LEU342 4.3 44.4 1.0
C4 A:RCN503 4.5 47.7 0.4
C3 A:RCN503 4.5 48.7 0.6
O A:VAL170 4.6 45.9 1.0
CA A:ALA174 4.7 46.3 1.0
CG A:LEU342 4.7 46.4 1.0
CZ A:PHE270 4.9 53.5 1.0
N9 A:RCN503 5.0 48.9 0.4

Chlorine binding site 3 out of 6 in 7ah4

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Chlorine binding site 3 out of 6 in the Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0363


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-0363 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:49.4
occ:0.40
 CL1 A:RCN503 0.0 49.4 0.4
N10 A:RCN503 1.1 50.1 0.6
C6 A:RCN503 1.8 49.9 0.4
N11 A:RCN503 2.1 49.5 0.6
N9 A:RCN503 2.3 51.2 0.6
C5 A:RCN503 2.7 48.3 0.4
C1 A:RCN503 2.8 50.2 0.4
CG A:HIS346 3.1 52.2 1.0
O1D A:HEM501 3.2 50.1 1.0
C7 A:RCN503 3.2 47.6 0.6
ND1 A:HIS346 3.2 60.2 1.0
C8 A:RCN503 3.3 49.0 0.6
CD2 A:HIS346 3.4 49.3 1.0
CB A:HIS346 3.5 50.2 1.0
C1D A:HEM501 3.6 49.2 1.0
CE1 A:HIS346 3.6 50.5 1.0
C2D A:HEM501 3.6 47.6 1.0
NE2 A:HIS346 3.8 56.7 1.0
CGD A:HEM501 3.8 52.7 1.0
O A:HOH620 3.8 52.1 1.0
CG A:ARG343 3.9 53.0 1.0
ND A:HEM501 3.9 51.3 1.0
C3D A:HEM501 4.0 48.3 1.0
CHD A:HEM501 4.0 47.0 1.0
C4 A:RCN503 4.0 47.7 0.4
C2 A:RCN503 4.0 48.2 0.4
C4D A:HEM501 4.1 51.6 1.0
CMD A:HEM501 4.1 50.1 1.0
O A:HOH636 4.2 52.1 1.0
CA A:ARG343 4.3 50.7 1.0
CBD A:HEM501 4.3 50.9 1.0
CB A:ARG343 4.4 50.1 1.0
O2D A:HEM501 4.5 50.4 1.0
C3 A:RCN503 4.5 47.4 0.4
N12 A:RCN503 4.6 49.4 0.6
C4 A:RCN503 4.6 48.0 0.6
NE A:ARG343 4.6 51.7 1.0
CD A:ARG343 4.7 50.1 1.0
CAD A:HEM501 4.8 48.2 1.0
C4C A:HEM501 4.8 49.1 1.0
O A:LEU342 4.9 49.0 1.0
N A:ARG343 5.0 47.8 1.0
CHA A:HEM501 5.0 51.5 1.0
CA A:HIS346 5.0 55.0 1.0

Chlorine binding site 4 out of 6 in 7ah4

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Chlorine binding site 4 out of 6 in the Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0363


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-0363 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl502

b:44.1
occ:0.91
 CL1 B:RCN502 0.0 44.1 0.9
C6 B:RCN502 1.8 39.5 0.9
C1 B:RCN502 2.7 40.2 0.9
C5 B:RCN502 2.7 44.7 0.9
SG B:CYS129 3.5 46.7 1.0
CA B:GLY262 3.5 44.5 1.0
C B:GLY262 3.6 47.4 1.0
N B:SER263 3.8 47.8 1.0
C4 B:RCN502 4.0 41.3 0.9
C2 B:RCN502 4.0 40.5 0.9
O B:GLY262 4.1 46.9 1.0
CD2 B:LEU234 4.1 43.0 1.0
CD1 B:LEU234 4.3 37.3 1.0
C3 B:RCN502 4.5 43.0 0.9
CG B:LEU234 4.6 40.8 1.0
N B:GLY262 4.6 46.8 1.0
CA B:TYR126 4.6 45.6 1.0
CB B:LEU234 4.6 38.5 1.0
CA B:SER263 4.7 49.6 1.0
N B:TYR126 4.7 47.4 1.0
CE1 B:PHE164 4.8 44.2 1.0
C B:VAL125 5.0 47.1 1.0
CB B:TYR126 5.0 50.0 1.0

Chlorine binding site 5 out of 6 in 7ah4

Go back to Chlorine Binding Sites List in 7ah4
Chlorine binding site 5 out of 6 in the Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0363


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0363 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl503

b:58.3
occ:0.54
 CL1 B:RCN503 0.0 58.3 0.5
C6 B:RCN503 1.8 44.9 0.5
N11 B:RCN503 2.6 44.8 0.4
C5 B:RCN503 2.7 42.9 0.5
C1 B:RCN503 2.7 44.5 0.5
N10 B:RCN503 3.0 44.3 0.4
N12 B:RCN503 3.2 47.8 0.4
CB B:ALA174 3.4 49.2 1.0
CD1 B:LEU342 3.7 39.3 1.0
C7 B:RCN503 3.8 45.2 0.4
CB B:ALA210 3.9 39.4 1.0
CE2 B:PHE270 3.9 51.4 1.0
CG1 B:VAL170 4.0 46.5 1.0
C4 B:RCN503 4.0 44.7 0.5
C2 B:RCN503 4.0 41.6 0.5
CD2 B:PHE270 4.0 47.7 1.0
CD2 B:LEU207 4.2 42.1 1.0
CD2 B:LEU342 4.3 44.8 1.0
N9 B:RCN503 4.3 43.1 0.4
C3 B:RCN503 4.3 45.9 0.4
O B:VAL170 4.5 45.6 1.0
C3 B:RCN503 4.5 44.7 0.5
C4 B:RCN503 4.6 44.7 0.4
CG B:LEU342 4.6 36.7 1.0
C8 B:RCN503 4.7 44.5 0.4
CA B:ALA174 4.7 52.1 1.0

Chlorine binding site 6 out of 6 in 7ah4

Go back to Chlorine Binding Sites List in 7ah4
Chlorine binding site 6 out of 6 in the Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0363


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Indoleamine 2,3-Dioxygenase 1 (IDO1) in Complex with Ferric Heme and Mmg-0363 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl503

b:58.3
occ:0.41
 CL1 B:RCN503 0.0 58.3 0.4
N10 B:RCN503 1.4 46.2 0.5
C6 B:RCN503 1.8 46.6 0.4
N11 B:RCN503 2.3 44.3 0.5
N9 B:RCN503 2.6 49.1 0.5
C1 B:RCN503 2.7 45.9 0.4
C5 B:RCN503 2.8 44.3 0.4
O1D B:HEM501 3.0 38.2 0.9
C7 B:RCN503 3.4 45.4 0.5
ND1 B:HIS346 3.4 41.4 1.0
CG B:HIS346 3.5 40.6 1.0
CGD B:HEM501 3.5 39.2 0.9
C8 B:RCN503 3.5 47.4 0.5
O B:HOH619 3.6 40.1 1.0
C2D B:HEM501 3.6 46.3 0.9
C3D B:HEM501 3.7 43.8 0.9
CE1 B:HIS346 3.8 42.1 1.0
C1D B:HEM501 3.8 45.8 0.9
CD2 B:HIS346 3.8 44.8 1.0
CBD B:HEM501 3.9 43.3 0.9
CB B:HIS346 3.9 38.7 1.0
C4D B:HEM501 3.9 43.1 0.9
CG B:ARG343 3.9 42.0 1.0
ND B:HEM501 3.9 48.7 0.9
NE2 B:HIS346 4.0 45.4 1.0
C2 B:RCN503 4.0 46.2 0.4
C4 B:RCN503 4.0 44.7 0.4
O2D B:HEM501 4.2 45.9 0.9
CMD B:HEM501 4.2 40.3 0.9
NE B:ARG343 4.3 48.3 1.0
CA B:ARG343 4.4 39.5 1.0
CAD B:HEM501 4.4 39.0 0.9
CHD B:HEM501 4.4 47.7 0.9
CB B:ARG343 4.4 39.3 1.0
CD B:ARG343 4.5 40.6 1.0
C3 B:RCN503 4.5 45.9 0.4
CHA B:HEM501 4.6 45.4 0.9
N12 B:RCN503 4.7 44.3 0.5
C4 B:RCN503 4.8 44.7 0.5
CD2 B:LEU388 4.8 44.0 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: Mon Jul 29 18:28:28 2024

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