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Nickel in PDB 6r7d: Crystal Structure of LTC4S in Complex with AZ13690257

Enzymatic activity of Crystal Structure of LTC4S in Complex with AZ13690257

All present enzymatic activity of Crystal Structure of LTC4S in Complex with AZ13690257:
4.4.1.20;

Protein crystallography data

The structure of Crystal Structure of LTC4S in Complex with AZ13690257, PDB code: 6r7d was solved by H.Kack, M.Ek, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 121.53 / 2.35
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 121.591, 169.385, 174.478, 90.00, 90.00, 90.00
R / Rfree (%) 20.8 / 23

Nickel Binding Sites:

The binding sites of Nickel atom in the Crystal Structure of LTC4S in Complex with AZ13690257 (pdb code 6r7d). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total 8 binding sites of Nickel where determined in the Crystal Structure of LTC4S in Complex with AZ13690257, PDB code: 6r7d:
Jump to Nickel binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Nickel binding site 1 out of 8 in 6r7d

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Nickel binding site 1 out of 8 in the Crystal Structure of LTC4S in Complex with AZ13690257


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of Crystal Structure of LTC4S in Complex with AZ13690257 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ni202

b:54.1
occ:1.00
 NE2 B:HIS-1 2.2 58.2 1.0
NE2 A:HIS1 2.2 59.0 1.0
NE2 A:HIS-1 2.2 54.7 1.0
NE2 C:HIS-1 2.3 58.9 1.0
NE2 C:HIS1 2.3 48.2 1.0
NE2 B:HIS1 2.3 53.6 1.0
CE1 B:HIS-1 3.1 55.1 1.0
CD2 A:HIS1 3.2 54.7 1.0
CE1 A:HIS1 3.2 55.7 1.0
CE1 C:HIS-1 3.2 57.2 1.0
CD2 A:HIS-1 3.2 57.2 1.0
CE1 A:HIS-1 3.2 50.9 1.0
CD2 B:HIS-1 3.2 57.4 1.0
CD2 B:HIS1 3.2 53.8 1.0
CD2 C:HIS1 3.2 45.8 1.0
CD2 C:HIS-1 3.3 61.4 1.0
CE1 C:HIS1 3.3 48.4 1.0
CE1 B:HIS1 3.3 52.2 1.0
ND1 B:HIS-1 4.2 57.4 1.0
ND1 A:HIS1 4.3 60.2 1.0
ND1 A:HIS-1 4.3 52.9 1.0
CG B:HIS-1 4.3 57.2 1.0
ND1 C:HIS-1 4.3 61.1 1.0
CG A:HIS1 4.3 53.6 1.0
CG A:HIS-1 4.3 52.3 1.0
CG B:HIS1 4.4 53.2 1.0
CG C:HIS1 4.4 46.3 1.0
CG C:HIS-1 4.4 58.6 1.0
ND1 C:HIS1 4.4 54.4 1.0
ND1 B:HIS1 4.4 54.2 1.0

Nickel binding site 2 out of 8 in 6r7d

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Nickel binding site 2 out of 8 in the Crystal Structure of LTC4S in Complex with AZ13690257


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 2 of Crystal Structure of LTC4S in Complex with AZ13690257 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ni202

b:56.6
occ:1.00
 NE2 B:HIS-4 2.3 75.7 1.0
NE2 B:HIS-2 2.3 66.7 1.0
NE2 F:HIS-2 2.3 64.3 1.0
NE2 F:HIS-4 2.3 73.0 1.0
CE1 B:HIS-2 3.1 62.1 1.0
CD2 B:HIS-4 3.2 68.7 1.0
CE1 F:HIS-2 3.2 58.5 1.0
CD2 F:HIS-4 3.3 68.0 1.0
CE1 B:HIS-4 3.3 73.0 1.0
CE1 F:HIS-4 3.3 73.3 1.0
CD2 F:HIS-2 3.3 60.1 1.0
CD2 B:HIS-2 3.4 64.0 1.0
ND1 B:HIS-2 4.2 62.0 1.0
ND1 F:HIS-2 4.3 60.2 1.0
ND1 B:HIS-4 4.3 79.4 1.0
CG B:HIS-4 4.4 76.5 1.0
ND1 F:HIS-4 4.4 76.1 1.0
CG F:HIS-4 4.4 75.3 1.0
CG B:HIS-2 4.4 60.0 1.0
CG F:HIS-2 4.5 57.4 1.0

Nickel binding site 3 out of 8 in 6r7d

Go back to Nickel Binding Sites List in 6r7d
Nickel binding site 3 out of 8 in the Crystal Structure of LTC4S in Complex with AZ13690257


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 3 of Crystal Structure of LTC4S in Complex with AZ13690257 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ni202

b:59.0
occ:1.00
 NE2 C:HIS-4 2.3 77.8 1.0
NE2 C:HIS-2 2.3 68.8 1.0
CE1 C:HIS-2 3.2 65.2 1.0
CD2 C:HIS-4 3.2 73.2 1.0
CE1 C:HIS-4 3.3 75.2 1.0
CD2 C:HIS-2 3.4 68.0 1.0
ND1 C:HIS-2 4.3 64.1 1.0
ND1 C:HIS-4 4.4 79.7 1.0
CG C:HIS-4 4.4 76.5 1.0
CG C:HIS-2 4.5 62.3 1.0

Nickel binding site 4 out of 8 in 6r7d

Go back to Nickel Binding Sites List in 6r7d
Nickel binding site 4 out of 8 in the Crystal Structure of LTC4S in Complex with AZ13690257


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 4 of Crystal Structure of LTC4S in Complex with AZ13690257 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ni202

b:54.5
occ:1.00
 NE2 E:HIS-1 2.2 52.4 1.0
NE2 D:HIS1 2.2 51.4 1.0
NE2 E:HIS1 2.3 56.7 1.0
NE2 D:HIS-1 2.3 56.4 1.0
NE2 F:HIS1 2.3 53.5 1.0
NE2 F:HIS-1 2.3 56.8 1.0
CE1 E:HIS-1 3.1 55.1 1.0
CD2 D:HIS1 3.2 53.9 1.0
CE1 F:HIS-1 3.2 54.0 1.0
CD2 E:HIS-1 3.2 52.8 1.0
CD2 E:HIS1 3.2 54.5 1.0
CE1 D:HIS-1 3.2 52.1 1.0
CD2 F:HIS1 3.2 50.9 1.0
CE1 D:HIS1 3.3 57.1 1.0
CD2 D:HIS-1 3.3 55.0 1.0
CE1 E:HIS1 3.3 55.4 1.0
CD2 F:HIS-1 3.3 53.4 1.0
CE1 F:HIS1 3.3 54.8 1.0
ND1 E:HIS-1 4.2 54.3 1.0
CG E:HIS-1 4.3 53.6 1.0
ND1 F:HIS-1 4.3 58.0 1.0
ND1 D:HIS-1 4.3 54.4 1.0
CG D:HIS1 4.3 49.8 1.0
ND1 D:HIS1 4.4 54.6 1.0
CG E:HIS1 4.4 52.2 1.0
ND1 E:HIS1 4.4 53.5 1.0
CG D:HIS-1 4.4 54.2 1.0
CG F:HIS1 4.4 49.1 1.0
CG F:HIS-1 4.4 57.1 1.0
ND1 F:HIS1 4.4 53.7 1.0

Nickel binding site 5 out of 8 in 6r7d

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Nickel binding site 5 out of 8 in the Crystal Structure of LTC4S in Complex with AZ13690257


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 5 of Crystal Structure of LTC4S in Complex with AZ13690257 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Ni202

b:51.9
occ:1.00
 NE2 H:HIS1 2.2 55.7 1.0
NE2 G:HIS1 2.2 53.0 1.0
NE2 H:HIS-1 2.3 50.3 1.0
NE2 I:HIS1 2.3 54.9 1.0
NE2 G:HIS-1 2.3 56.5 1.0
NE2 I:HIS-1 2.3 51.9 1.0
CD2 H:HIS1 3.1 53.7 1.0
CD2 I:HIS1 3.1 52.9 1.0
CD2 G:HIS1 3.2 54.1 1.0
CE1 I:HIS-1 3.2 52.4 1.0
CE1 G:HIS-1 3.2 52.0 1.0
CE1 G:HIS1 3.2 50.2 1.0
CE1 H:HIS1 3.2 52.7 1.0
CD2 H:HIS-1 3.2 51.3 1.0
CE1 H:HIS-1 3.2 52.5 1.0
CD2 G:HIS-1 3.2 54.2 1.0
CE1 I:HIS1 3.3 55.4 1.0
CD2 I:HIS-1 3.3 51.3 1.0
CG H:HIS1 4.3 53.4 1.0
ND1 H:HIS1 4.3 55.1 1.0
ND1 G:HIS1 4.3 53.3 1.0
ND1 I:HIS-1 4.3 55.4 1.0
ND1 G:HIS-1 4.3 58.8 1.0
CG G:HIS1 4.3 45.9 1.0
CG I:HIS1 4.3 49.1 1.0
ND1 H:HIS-1 4.3 48.3 1.0
CG H:HIS-1 4.4 52.2 1.0
ND1 I:HIS1 4.4 58.9 1.0
CG G:HIS-1 4.4 54.5 1.0
CG I:HIS-1 4.4 51.0 1.0

Nickel binding site 6 out of 8 in 6r7d

Go back to Nickel Binding Sites List in 6r7d
Nickel binding site 6 out of 8 in the Crystal Structure of LTC4S in Complex with AZ13690257


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 6 of Crystal Structure of LTC4S in Complex with AZ13690257 within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Ni202

b:61.2
occ:1.00
 NE2 I:HIS-2 2.2 81.8 1.0
NE2 I:HIS-4 2.3 69.3 1.0
CE1 I:HIS-2 3.1 70.5 1.0
CD2 I:HIS-4 3.2 66.6 1.0
CE1 I:HIS-4 3.3 72.4 1.0
CD2 I:HIS-2 3.3 71.4 1.0
ND1 I:HIS-2 4.2 73.9 1.0
CG I:HIS-4 4.4 70.3 1.0
ND1 I:HIS-4 4.4 69.1 1.0
CG I:HIS-2 4.4 69.6 1.0

Nickel binding site 7 out of 8 in 6r7d

Go back to Nickel Binding Sites List in 6r7d
Nickel binding site 7 out of 8 in the Crystal Structure of LTC4S in Complex with AZ13690257


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 7 of Crystal Structure of LTC4S in Complex with AZ13690257 within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Ni202

b:53.2
occ:1.00
 NE2 K:HIS1 2.2 58.4 1.0
NE2 J:HIS-1 2.2 47.7 1.0
NE2 J:HIS1 2.2 57.8 1.0
NE2 K:HIS-1 2.3 60.1 1.0
NE2 L:HIS1 2.3 52.3 1.0
NE2 L:HIS-1 2.4 53.4 1.0
CD2 J:HIS1 3.1 52.7 1.0
CE1 J:HIS-1 3.1 49.8 1.0
CE1 K:HIS1 3.1 55.0 1.0
CD2 K:HIS1 3.1 51.8 1.0
CE1 L:HIS-1 3.2 47.5 1.0
CD2 J:HIS-1 3.2 51.5 1.0
CD2 K:HIS-1 3.2 59.3 1.0
CE1 K:HIS-1 3.2 55.0 1.0
CD2 L:HIS1 3.2 53.5 1.0
CE1 J:HIS1 3.2 57.3 1.0
CE1 L:HIS1 3.3 52.7 1.0
CD2 L:HIS-1 3.3 52.0 1.0
ND1 K:HIS1 4.3 56.6 1.0
ND1 J:HIS-1 4.3 50.6 1.0
CG K:HIS1 4.3 54.0 1.0
CG J:HIS1 4.3 56.2 1.0
ND1 K:HIS-1 4.3 56.5 1.0
ND1 L:HIS-1 4.3 52.8 1.0
ND1 J:HIS1 4.3 55.1 1.0
CG J:HIS-1 4.3 51.7 1.0
CG K:HIS-1 4.3 57.6 1.0
CG L:HIS1 4.4 50.6 1.0
ND1 L:HIS1 4.4 51.9 1.0
CG L:HIS-1 4.4 51.6 1.0

Nickel binding site 8 out of 8 in 6r7d

Go back to Nickel Binding Sites List in 6r7d
Nickel binding site 8 out of 8 in the Crystal Structure of LTC4S in Complex with AZ13690257


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 8 of Crystal Structure of LTC4S in Complex with AZ13690257 within 5.0Å range:
probe atom residue distance (Å) B Occ
L:Ni202

b:60.4
occ:1.00
 NE2 L:HIS-2 2.3 65.2 1.0
NE2 L:HIS-4 2.3 78.4 1.0
CE1 L:HIS-2 3.1 64.5 1.0
CD2 L:HIS-4 3.3 72.5 1.0
CE1 L:HIS-4 3.3 71.6 1.0
CD2 L:HIS-2 3.4 61.7 1.0
ND1 L:HIS-2 4.2 64.1 1.0
CG L:HIS-2 4.4 61.0 1.0
CG L:HIS-4 4.4 78.2 1.0
ND1 L:HIS-4 4.4 81.0 1.0

Reference:

M.Munck Af Rosenschold, P.Johannesson, A.Nikitidis, C.Tyrchan, H.F.Chang, R.Ronn, D.Chapman, V.Ullah, G.Nikitidis, P.Glader, H.Kack, B.Bonn, F.Wagberg, E.Bjorkstrand, U.Andersson, L.Swedin, M.Rohman, T.Andreasson, E.L.Bergstrom, F.Jiang, X.H.Zhou, A.J.Lundqvist, A.Malmberg, M.Ek, E.Gordon, A.Pettersen, L.Ripa, A.M.Davis. Discovery of the Oral Leukotriene C4 Synthase Inhibitor (1S,2S)-2-({5-[(5-Chloro-2,4-Difluorophenyl) (2-Fluoro-2-Methylpropyl) Amino]-3-Methoxypyrazin-2-Yl}Carbonyl)Cyclopropanecarboxylic Acid (AZD9898) As A New Treatment For Asthma. J.Med.Chem. V. 62 7769 2019.
ISSN: ISSN 0022-2623
PubMed: 31415176
DOI: 10.1021/ACS.JMEDCHEM.9B00555
Page generated: Thu Oct 10 08:49:29 2024

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