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Chlorine in PDB 4gj3: TYK2 (JH1) in Complex with 2,6-Dichloro-4-Cyano-N-[2-({[(1R,2R)-2- Fluorocyclopropyl]Carbonyl}Amino)Pyridin-4-Yl]Benzamide

Enzymatic activity of TYK2 (JH1) in Complex with 2,6-Dichloro-4-Cyano-N-[2-({[(1R,2R)-2- Fluorocyclopropyl]Carbonyl}Amino)Pyridin-4-Yl]Benzamide

All present enzymatic activity of TYK2 (JH1) in Complex with 2,6-Dichloro-4-Cyano-N-[2-({[(1R,2R)-2- Fluorocyclopropyl]Carbonyl}Amino)Pyridin-4-Yl]Benzamide:
2.7.10.2;

Protein crystallography data

The structure of TYK2 (JH1) in Complex with 2,6-Dichloro-4-Cyano-N-[2-({[(1R,2R)-2- Fluorocyclopropyl]Carbonyl}Amino)Pyridin-4-Yl]Benzamide, PDB code: 4gj3 was solved by M.H.Ultsch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.28 / 2.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 36.229, 74.203, 105.891, 90.00, 90.00, 90.00
R / Rfree (%) 20.7 / 26

Other elements in 4gj3:

The structure of TYK2 (JH1) in Complex with 2,6-Dichloro-4-Cyano-N-[2-({[(1R,2R)-2- Fluorocyclopropyl]Carbonyl}Amino)Pyridin-4-Yl]Benzamide also contains other interesting chemical elements:

Fluorine (F) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the TYK2 (JH1) in Complex with 2,6-Dichloro-4-Cyano-N-[2-({[(1R,2R)-2- Fluorocyclopropyl]Carbonyl}Amino)Pyridin-4-Yl]Benzamide (pdb code 4gj3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the TYK2 (JH1) in Complex with 2,6-Dichloro-4-Cyano-N-[2-({[(1R,2R)-2- Fluorocyclopropyl]Carbonyl}Amino)Pyridin-4-Yl]Benzamide, PDB code: 4gj3:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4gj3

Go back to Chlorine Binding Sites List in 4gj3
Chlorine binding site 1 out of 2 in the TYK2 (JH1) in Complex with 2,6-Dichloro-4-Cyano-N-[2-({[(1R,2R)-2- Fluorocyclopropyl]Carbonyl}Amino)Pyridin-4-Yl]Benzamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of TYK2 (JH1) in Complex with 2,6-Dichloro-4-Cyano-N-[2-({[(1R,2R)-2- Fluorocyclopropyl]Carbonyl}Amino)Pyridin-4-Yl]Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1201

b:38.5
occ:1.00
 CL1 A:0XP1201 0.0 38.5 1.0
C15 A:0XP1201 1.7 37.4 1.0
C14 A:0XP1201 2.7 38.0 1.0
C10 A:0XP1201 2.7 36.0 1.0
C8 A:0XP1201 3.1 33.7 1.0
N7 A:0XP1201 3.2 32.7 1.0
CB A:VAL911 3.5 38.3 1.0
N A:GLY904 3.5 38.6 1.0
CA A:GLY904 3.6 40.4 1.0
CG2 A:VAL911 3.6 39.1 1.0
C A:LEU903 3.7 40.7 1.0
C A:GLY904 3.8 46.5 1.0
O A:LEU903 3.8 41.1 1.0
O9 A:0XP1201 3.9 33.1 1.0
CB A:LEU903 4.0 33.0 1.0
C13 A:0XP1201 4.0 38.9 1.0
C11 A:0XP1201 4.1 37.3 1.0
CG1 A:VAL911 4.1 37.0 1.0
O A:GLY904 4.2 45.2 1.0
C6 A:0XP1201 4.2 31.7 1.0
N A:GLU905 4.3 46.0 1.0
CA A:LEU903 4.4 33.8 1.0
C12 A:0XP1201 4.5 37.8 1.0
CA A:VAL911 4.7 34.8 1.0
O A:HOH1336 4.7 41.0 1.0
O A:VAL911 4.9 37.2 1.0
C5 A:0XP1201 4.9 31.9 1.0
C A:GLU905 4.9 53.4 1.0
O A:GLU905 5.0 53.5 1.0
N A:VAL911 5.0 37.1 1.0

Chlorine binding site 2 out of 2 in 4gj3

Go back to Chlorine Binding Sites List in 4gj3
Chlorine binding site 2 out of 2 in the TYK2 (JH1) in Complex with 2,6-Dichloro-4-Cyano-N-[2-({[(1R,2R)-2- Fluorocyclopropyl]Carbonyl}Amino)Pyridin-4-Yl]Benzamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of TYK2 (JH1) in Complex with 2,6-Dichloro-4-Cyano-N-[2-({[(1R,2R)-2- Fluorocyclopropyl]Carbonyl}Amino)Pyridin-4-Yl]Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1201

b:38.1
occ:1.00
 CL2 A:0XP1201 0.0 38.1 1.0
C11 A:0XP1201 1.7 37.3 1.0
C12 A:0XP1201 2.7 37.8 1.0
C10 A:0XP1201 2.8 36.0 1.0
C8 A:0XP1201 3.1 33.7 1.0
O9 A:0XP1201 3.2 33.1 1.0
N A:ASP1041 3.4 32.7 1.0
CA A:GLY1040 3.7 31.1 1.0
O A:ASN1028 3.7 27.4 1.0
C A:GLY1040 3.8 36.6 1.0
CB A:ASP1041 3.8 34.5 1.0
CA A:ASN1028 3.8 22.7 1.0
N7 A:0XP1201 3.9 32.7 1.0
O A:ARG1027 4.0 25.5 1.0
CD1 A:LEU1030 4.0 27.9 1.0
C13 A:0XP1201 4.0 38.9 1.0
C15 A:0XP1201 4.1 37.4 1.0
C A:ASN1028 4.1 27.3 1.0
CD2 A:LEU1030 4.1 30.0 1.0
CA A:ASP1041 4.1 32.5 1.0
CG A:LEU1030 4.1 27.9 1.0
OD1 A:ASN1028 4.2 34.0 1.0
CB A:ASN1028 4.5 21.9 1.0
N A:GLY1040 4.5 30.7 1.0
C14 A:0XP1201 4.5 38.0 1.0
O A:GLY1040 4.6 38.3 1.0
N A:ASN1028 4.8 23.2 1.0
C A:ARG1027 4.8 26.2 1.0
CG A:ASN1028 4.8 39.3 1.0
C6 A:0XP1201 4.9 31.7 1.0

Reference:

J.Liang, A.Van Abbema, M.Balazs, K.Barrett, L.Berezhkovsky, W.Blair, C.Chang, D.Delarosa, J.Devoss, J.Driscoll, C.Eigenbrot, N.Ghilardi, P.Gibbons, J.Halladay, A.Johnson, P.B.Kohli, Y.Lai, Y.Liu, J.Lyssikatos, P.Mantik, K.Menghrajani, J.Murray, I.Peng, A.Sambrone, S.Shia, Y.Shin, J.Smith, S.Sohn, V.Tsui, M.Ultsch, L.C.Wu, Y.Xiao, W.Yang, J.Young, B.Zhang, B.Y.Zhu, S.Magnuson. Lead Optimization of A 4-Aminopyridine Benzamide Scaffold to Identify Potent, Selective, and Orally Bioavailable TYK2 Inhibitors. J.Med.Chem. V. 56 4521 2013.
ISSN: ISSN 0022-2623
PubMed: 23668484
DOI: 10.1021/JM400266T
Page generated: Sun Jul 21 14:42:11 2024

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