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Chlorine in PDB 5w5o: Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases.

Enzymatic activity of Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases.

All present enzymatic activity of Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases.:
2.7.10.2; 2.7.11.1;

Protein crystallography data

The structure of Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases., PDB code: 5w5o was solved by A.Kreusch, G.Spraggon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.90 / 2.89
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 80.308, 107.475, 210.193, 90.15, 89.77, 89.96
R / Rfree (%) 21.7 / 25.2

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Chlorine atom in the Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases. (pdb code 5w5o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 16 binding sites of Chlorine where determined in the Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases., PDB code: 5w5o:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 16 in 5w5o

Go back to Chlorine Binding Sites List in 5w5o
Chlorine binding site 1 out of 16 in the Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:84.2
occ:1.00
 CL25 A:9XA401 0.0 84.2 1.0
C23 A:9XA401 1.8 84.5 1.0
C24 A:9XA401 2.7 84.5 1.0
N22 A:9XA401 2.8 83.1 1.0
OG1 A:THR95 3.4 59.4 1.0
CG2 A:THR95 3.7 58.5 1.0
CB A:LYS47 3.8 66.5 1.0
CD2 A:LEU79 4.0 65.2 1.0
CG2 A:ILE93 4.0 61.7 1.0
C21 A:9XA401 4.0 82.1 1.0
C14 A:9XA401 4.1 84.2 1.0
CB A:THR95 4.2 65.4 1.0
N A:LYS47 4.5 64.2 1.0
O A:ILE93 4.6 61.7 1.0
C20 A:9XA401 4.6 82.6 1.0
CA A:LYS47 4.7 64.5 1.0
CB A:ILE93 4.9 60.9 1.0

Chlorine binding site 2 out of 16 in 5w5o

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Chlorine binding site 2 out of 16 in the Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl401

b:97.5
occ:1.00
 CL25 B:9XA401 0.0 97.5 1.0
C23 B:9XA401 1.7 89.4 1.0
N22 B:9XA401 2.7 86.7 1.0
C24 B:9XA401 2.8 85.3 1.0
OG1 B:THR95 3.3 47.2 1.0
CG2 B:THR95 3.5 53.2 1.0
CG2 B:ILE93 3.7 76.7 1.0
CB B:LYS47 3.8 71.2 1.0
C21 B:9XA401 3.9 87.0 1.0
C14 B:9XA401 4.1 80.6 1.0
CB B:THR95 4.1 54.8 1.0
O B:ILE93 4.1 64.1 1.0
CD2 B:LEU79 4.2 70.1 1.0
N B:LYS47 4.2 66.5 1.0
C20 B:9XA401 4.5 84.4 1.0
O B:ALA45 4.6 62.2 1.0
CB B:ILE93 4.6 76.3 1.0
CA B:LYS47 4.6 69.3 1.0
C B:ILE93 4.8 66.2 1.0
N B:THR95 4.9 59.0 1.0
N26 B:9XA401 5.0 89.7 1.0
C B:VAL46 5.0 66.5 1.0

Chlorine binding site 3 out of 16 in 5w5o

Go back to Chlorine Binding Sites List in 5w5o
Chlorine binding site 3 out of 16 in the Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl401

b:0.7
occ:1.00
 CL25 C:9XA401 0.0 0.7 1.0
C23 C:9XA401 1.7 0.3 1.0
N22 C:9XA401 2.4 0.1 1.0
C24 C:9XA401 2.8 0.4 1.0
CB C:LYS47 3.3 65.5 1.0
C21 C:9XA401 3.7 0.7 1.0
OE2 C:GLU66 3.9 0.6 1.0
C14 C:9XA401 4.1 1.0 1.0
OD1 C:ASP164 4.1 95.4 1.0
C20 C:9XA401 4.3 0.1 1.0
N26 C:9XA401 4.6 0.7 1.0
CA C:LYS47 4.7 63.3 1.0
CD C:GLU66 4.9 0.7 1.0
CG2 C:VAL32 4.9 92.5 1.0
N C:ASP164 5.0 78.5 1.0

Chlorine binding site 4 out of 16 in 5w5o

Go back to Chlorine Binding Sites List in 5w5o
Chlorine binding site 4 out of 16 in the Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl401

b:0.5
occ:1.00
 CL25 D:9XA401 0.0 0.5 1.0
C23 D:9XA401 1.8 95.7 1.0
C24 D:9XA401 2.7 93.6 1.0
N22 D:9XA401 2.7 88.9 1.0
OG1 D:THR95 3.3 64.0 1.0
CG2 D:THR95 3.7 50.2 1.0
CB D:LYS47 3.8 73.2 1.0
CD2 D:LEU79 3.9 67.3 1.0
C21 D:9XA401 4.0 87.5 1.0
C14 D:9XA401 4.0 90.1 1.0
CG2 D:ILE93 4.1 77.2 1.0
CB D:THR95 4.1 62.2 1.0
C20 D:9XA401 4.5 88.6 1.0
N D:LYS47 4.5 72.7 1.0
O D:ILE93 4.7 69.6 1.0
CA D:LYS47 4.8 72.1 1.0
CB D:ILE93 5.0 77.2 1.0

Chlorine binding site 5 out of 16 in 5w5o

Go back to Chlorine Binding Sites List in 5w5o
Chlorine binding site 5 out of 16 in the Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases. within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl401

b:83.0
occ:1.00
 CL25 E:9XA401 0.0 83.0 1.0
C23 E:9XA401 1.8 82.6 1.0
N22 E:9XA401 2.7 78.8 1.0
C24 E:9XA401 2.7 84.8 1.0
OG1 E:THR95 3.5 66.4 1.0
CG2 E:THR95 3.7 66.5 1.0
CB E:LYS47 3.7 63.4 1.0
CD2 E:LEU79 4.0 65.8 1.0
CG2 E:ILE93 4.0 61.6 1.0
C21 E:9XA401 4.0 77.5 1.0
C14 E:9XA401 4.0 85.2 1.0
CB E:THR95 4.2 69.7 1.0
CD E:LYS47 4.3 79.6 1.0
C20 E:9XA401 4.5 81.9 1.0
N E:LYS47 4.6 61.1 1.0
O E:ILE93 4.6 61.3 1.0
CG E:LYS47 4.6 67.7 1.0
CE E:LYS47 4.8 91.3 1.0
CA E:LYS47 4.8 61.7 1.0
CB E:ILE93 4.8 60.5 1.0
NZ E:LYS47 4.9 93.3 1.0

Chlorine binding site 6 out of 16 in 5w5o

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Chlorine binding site 6 out of 16 in the Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases. within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl401

b:95.8
occ:1.00
 CL25 F:9XA401 0.0 95.8 1.0
C23 F:9XA401 1.7 90.6 1.0
C24 F:9XA401 2.7 86.8 1.0
N22 F:9XA401 2.7 90.3 1.0
OG1 F:THR95 3.4 49.8 1.0
CB F:LYS47 3.8 75.6 1.0
CG2 F:THR95 3.8 62.7 1.0
O F:HOH503 3.9 50.6 1.0
CD2 F:LEU79 3.9 72.4 1.0
C21 F:9XA401 4.0 88.5 1.0
C14 F:9XA401 4.0 84.8 1.0
CG2 F:ILE93 4.2 76.2 1.0
CB F:THR95 4.2 61.1 1.0
N F:LYS47 4.4 71.1 1.0
CG1 F:VAL32 4.5 76.2 1.0
C20 F:9XA401 4.5 88.5 1.0
O F:ILE93 4.6 68.3 1.0
CA F:LYS47 4.7 72.7 1.0

Chlorine binding site 7 out of 16 in 5w5o

Go back to Chlorine Binding Sites List in 5w5o
Chlorine binding site 7 out of 16 in the Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases. within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl401

b:0.3
occ:1.00
 CL25 G:9XA401 0.0 0.3 1.0
C23 G:9XA401 1.7 92.4 1.0
N22 G:9XA401 2.7 89.3 1.0
C24 G:9XA401 2.7 86.4 1.0
OG1 G:THR95 3.5 72.8 1.0
CG2 G:THR95 3.7 63.0 1.0
CB G:LYS47 3.9 65.4 1.0
CD2 G:LEU79 3.9 65.9 1.0
C21 G:9XA401 3.9 84.6 1.0
CG2 G:ILE93 4.0 65.4 1.0
C14 G:9XA401 4.0 81.1 1.0
CB G:THR95 4.2 67.1 1.0
C20 G:9XA401 4.5 82.5 1.0
N G:LYS47 4.7 62.4 1.0
O G:ILE93 4.7 65.0 1.0
CA G:LYS47 4.9 61.8 1.0
CB G:ILE93 4.9 65.8 1.0
N26 G:9XA401 5.0 83.9 1.0

Chlorine binding site 8 out of 16 in 5w5o

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Chlorine binding site 8 out of 16 in the Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases. within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl401

b:93.1
occ:1.00
 CL25 H:9XA401 0.0 93.1 1.0
C23 H:9XA401 1.8 86.0 1.0
N22 H:9XA401 2.7 82.9 1.0
C24 H:9XA401 2.7 80.8 1.0
OG1 H:THR95 3.5 65.7 1.0
CG2 H:THR95 3.7 64.3 1.0
CB H:LYS47 3.8 70.9 1.0
CG2 H:ILE93 4.0 74.1 1.0
C21 H:9XA401 4.0 79.3 1.0
CD2 H:LEU79 4.0 56.9 1.0
C14 H:9XA401 4.0 74.1 1.0
CB H:THR95 4.2 69.6 1.0
C20 H:9XA401 4.5 76.0 1.0
N H:LYS47 4.5 67.8 1.0
CD H:LYS47 4.6 95.7 1.0
O H:ILE93 4.6 70.0 1.0
CE H:LYS47 4.7 0.6 1.0
CG H:LYS47 4.7 85.9 1.0
CA H:LYS47 4.8 67.9 1.0
CB H:ILE93 4.9 73.8 1.0
NZ H:LYS47 4.9 98.7 1.0

Chlorine binding site 9 out of 16 in 5w5o

Go back to Chlorine Binding Sites List in 5w5o
Chlorine binding site 9 out of 16 in the Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases. within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Cl401

b:92.3
occ:1.00
 CL25 I:9XA401 0.0 92.3 1.0
C23 I:9XA401 1.7 87.4 1.0
C24 I:9XA401 2.7 83.1 1.0
N22 I:9XA401 2.7 86.9 1.0
OG1 I:THR95 3.4 76.8 1.0
CG2 I:THR95 3.7 66.2 1.0
CB I:LYS47 3.9 65.4 1.0
CD2 I:LEU79 3.9 60.9 1.0
CG2 I:ILE93 4.0 71.8 1.0
C21 I:9XA401 4.0 84.1 1.0
C14 I:9XA401 4.0 79.1 1.0
CB I:THR95 4.2 72.7 1.0
C20 I:9XA401 4.5 81.7 1.0
N I:LYS47 4.5 64.3 1.0
O I:ILE93 4.6 67.5 1.0
CA I:LYS47 4.8 63.6 1.0
CB I:ILE93 4.9 71.0 1.0

Chlorine binding site 10 out of 16 in 5w5o

Go back to Chlorine Binding Sites List in 5w5o
Chlorine binding site 10 out of 16 in the Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases. within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Cl401

b:91.3
occ:1.00
 CL25 J:9XA401 0.0 91.3 1.0
C23 J:9XA401 1.8 86.9 1.0
N22 J:9XA401 2.7 85.5 1.0
C24 J:9XA401 2.7 84.0 1.0
OG1 J:THR95 3.5 66.0 1.0
CG2 J:THR95 3.7 58.5 1.0
CB J:LYS47 3.8 61.6 1.0
CG2 J:ILE93 4.0 63.1 1.0
C21 J:9XA401 4.0 84.2 1.0
CD2 J:LEU79 4.0 59.9 1.0
C14 J:9XA401 4.0 81.3 1.0
CD J:LYS47 4.2 68.5 1.0
CB J:THR95 4.2 64.1 1.0
C20 J:9XA401 4.5 83.7 1.0
N J:LYS47 4.6 60.2 1.0
CG J:LYS47 4.6 67.0 1.0
O J:ILE93 4.7 60.4 1.0
CE J:LYS47 4.7 87.0 1.0
NZ J:LYS47 4.8 0.4 1.0
CA J:LYS47 4.8 59.5 1.0
CB J:ILE93 4.9 63.8 1.0

Reference:

X.He, S.Da Ros, J.Nelson, X.Zhu, T.Jiang, B.Okram, S.Jiang, P.Y.Michellys, M.Iskandar, S.Espinola, Y.Jia, B.Bursulaya, A.Kreusch, M.Y.Gao, G.Spraggon, J.Baaten, L.Clemmer, S.Meeusen, D.Huang, R.Hill, V.Nguyen-Tran, J.Fathman, B.Liu, T.Tuntland, P.Gordon, T.Hollenbeck, K.Ng, J.Shi, L.Bordone, H.Liu. Identification of Potent and Selective RIPK2 Inhibitors For the Treatment of Inflammatory Diseases. Acs Med Chem Lett V. 8 1048 2017.
ISSN: ISSN 1948-5875
PubMed: 29057049
DOI: 10.1021/ACSMEDCHEMLETT.7B00258
Page generated: Fri Jul 26 19:13:48 2024

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