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Bromine in PDB 5tca: Complement Factor D Inhibited with JH3

Enzymatic activity of Complement Factor D Inhibited with JH3

All present enzymatic activity of Complement Factor D Inhibited with JH3:
3.4.21.46;

Protein crystallography data

The structure of Complement Factor D Inhibited with JH3, PDB code: 5tca was solved by J.A.Stuckey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.68 / 3.15
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 99.361, 143.654, 347.592, 90.00, 90.00, 90.00
R / Rfree (%) 22.5 / 26.4

Bromine Binding Sites:

The binding sites of Bromine atom in the Complement Factor D Inhibited with JH3 (pdb code 5tca). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 9 binding sites of Bromine where determined in the Complement Factor D Inhibited with JH3, PDB code: 5tca:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Bromine binding site 1 out of 9 in 5tca

Go back to Bromine Binding Sites List in 5tca
Bromine binding site 1 out of 9 in the Complement Factor D Inhibited with JH3


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Complement Factor D Inhibited with JH3 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br500

b:52.8
occ:1.00
 BR A:J55500 0.0 52.8 1.0
C A:J55500 1.9 49.8 1.0
N A:J55500 2.8 48.4 1.0
C17 A:J55500 2.8 45.5 1.0
O A:TRP143 3.4 46.0 1.0
CG A:ARG152 3.7 38.7 1.0
NH1 A:ARG152 3.8 46.6 1.0
CD2 A:HIS39 3.9 40.1 1.0
CZ A:ARG152 3.9 57.1 1.0
CA A:GLY144 3.9 38.2 1.0
C1 A:J55500 4.0 45.1 1.0
N A:ILE145 4.0 39.0 1.0
CA A:GLY196 4.1 26.5 1.0
C16 A:J55500 4.1 41.8 1.0
C A:GLY144 4.2 42.1 1.0
NE A:ARG152 4.2 37.8 1.0
O A:LYS195 4.2 31.6 1.0
C A:TRP143 4.3 45.0 1.0
NH2 A:ARG152 4.3 34.9 1.0
CG2 A:ILE145 4.3 42.0 1.0
CD A:ARG152 4.5 35.4 1.0
CB A:ARG152 4.5 32.6 1.0
N A:GLY144 4.5 38.6 1.0
C15 A:J55500 4.6 42.7 1.0
NE2 A:HIS39 4.6 40.0 1.0
C A:LYS195 4.8 32.0 1.0
N A:GLY196 4.8 26.8 1.0
CA A:ARG152 4.8 34.4 1.0
O A:HIS39 4.8 37.1 1.0
CA A:ILE145 4.9 39.2 1.0
CG A:HIS39 4.9 38.4 1.0

Bromine binding site 2 out of 9 in 5tca

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Bromine binding site 2 out of 9 in the Complement Factor D Inhibited with JH3


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Complement Factor D Inhibited with JH3 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br500

b:55.8
occ:1.00
 BR B:J55500 0.0 55.8 1.0
C B:J55500 1.9 47.9 1.0
N B:J55500 2.7 46.4 1.0
C17 B:J55500 2.8 43.1 1.0
O B:TRP143 3.5 43.3 1.0
CG B:ARG152 3.8 38.9 1.0
CZ B:ARG152 3.8 68.0 1.0
NH1 B:ARG152 3.9 55.6 1.0
CA B:GLY144 3.9 34.5 1.0
CD2 B:HIS39 4.0 45.8 1.0
N B:ILE145 4.0 32.4 1.0
C1 B:J55500 4.0 46.4 1.0
C16 B:J55500 4.1 41.8 1.0
NE B:ARG152 4.1 46.4 1.0
CA B:GLY196 4.1 33.5 1.0
C B:GLY144 4.1 38.1 1.0
O B:LYS195 4.2 41.6 1.0
NH2 B:ARG152 4.2 61.8 1.0
CG2 B:ILE145 4.3 35.5 1.0
C B:TRP143 4.3 44.1 1.0
CD B:ARG152 4.5 40.7 1.0
N B:GLY144 4.6 36.7 1.0
C15 B:J55500 4.6 43.7 1.0
CB B:ARG152 4.6 32.0 1.0
NE2 B:HIS39 4.6 45.5 1.0
C B:LYS195 4.8 39.7 1.0
N B:GLY196 4.8 33.8 1.0
CA B:ILE145 4.8 31.9 1.0
O B:HIS39 4.8 47.4 1.0
CA B:ARG152 4.9 35.4 1.0
O B:GLY144 5.0 40.6 1.0

Bromine binding site 3 out of 9 in 5tca

Go back to Bromine Binding Sites List in 5tca
Bromine binding site 3 out of 9 in the Complement Factor D Inhibited with JH3


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Complement Factor D Inhibited with JH3 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br301

b:55.4
occ:1.00
 BR C:J55301 0.0 55.4 1.0
C C:J55301 1.9 50.2 1.0
N C:J55301 2.7 51.2 1.0
C17 C:J55301 2.8 46.4 1.0
O C:TRP143 3.4 36.7 1.0
CA C:GLY144 3.9 34.3 1.0
CD2 C:HIS39 3.9 46.6 1.0
CA C:GLY196 4.0 24.9 1.0
C1 C:J55301 4.0 52.0 1.0
N C:ILE145 4.1 31.3 1.0
C16 C:J55301 4.1 48.3 1.0
C C:GLY144 4.1 37.3 1.0
O C:LYS195 4.2 27.8 1.0
C C:TRP143 4.3 38.0 1.0
CG2 C:ILE145 4.5 34.6 1.0
N C:GLY144 4.5 34.4 1.0
NE2 C:HIS39 4.5 46.8 1.0
CB C:ARG152 4.6 31.1 1.0
C15 C:J55301 4.6 51.0 1.0
N C:GLY196 4.7 24.2 1.0
C C:LYS195 4.7 27.6 1.0
O C:HIS39 4.9 47.9 1.0
C C:GLY196 4.9 34.3 1.0
CA C:ILE145 4.9 32.1 1.0
CG C:HIS39 4.9 46.4 1.0
O C:GLY144 5.0 37.6 1.0
N1 C:J55301 5.0 52.5 1.0

Bromine binding site 4 out of 9 in 5tca

Go back to Bromine Binding Sites List in 5tca
Bromine binding site 4 out of 9 in the Complement Factor D Inhibited with JH3


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Complement Factor D Inhibited with JH3 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Br302

b:89.6
occ:1.00
 BR C:J55302 0.0 89.6 1.0
C C:J55302 1.9 74.0 1.0
N C:J55302 2.8 66.4 1.0
C17 C:J55302 2.8 65.7 1.0
CE1 C:HIS158 3.5 43.9 1.0
O C:HIS158 3.5 38.6 1.0
NE2 C:HIS158 3.6 44.4 1.0
NH1 C:ARG20 3.7 79.0 1.0
CG C:ARG20 3.7 38.3 1.0
CD C:ARG20 3.7 58.9 1.0
CA C:VAL159 3.8 31.4 1.0
N C:LEU160 3.9 37.2 1.0
NE C:ARG20 4.0 72.7 1.0
C1 C:J55302 4.0 60.0 1.0
ND1 C:HIS158 4.0 43.6 1.0
CZ C:ARG20 4.0 92.4 1.0
C16 C:J55302 4.1 61.3 1.0
C C:HIS158 4.2 39.2 1.0
CD2 C:HIS158 4.2 44.6 1.0
C C:VAL159 4.2 39.0 1.0
N C:VAL159 4.3 33.8 1.0
CG C:LEU160 4.3 42.2 1.0
CG C:HIS158 4.4 41.8 1.0
N C:ARG20 4.6 36.8 1.0
C15 C:J55302 4.6 60.4 1.0
CD1 C:LEU160 4.6 41.9 1.0
CB C:ARG20 4.6 30.8 1.0
CB C:LEU160 4.7 37.7 1.0
CA C:GLY19 4.8 37.4 1.0
C C:GLY19 4.9 41.6 1.0
CA C:LEU160 4.9 37.8 1.0
NH2 C:ARG20 4.9 84.4 1.0
CB C:VAL159 5.0 31.4 1.0

Bromine binding site 5 out of 9 in 5tca

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Bromine binding site 5 out of 9 in the Complement Factor D Inhibited with JH3


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Complement Factor D Inhibited with JH3 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br301

b:67.9
occ:1.00
 BR D:J55301 0.0 67.9 1.0
C D:J55301 1.9 57.1 1.0
N D:J55301 2.7 54.6 1.0
C17 D:J55301 2.8 52.7 1.0
O D:TRP143 3.4 52.7 1.0
CG D:ARG152 3.8 41.3 1.0
CD2 D:HIS39 3.9 45.1 1.0
CA D:GLY144 3.9 41.1 1.0
C1 D:J55301 4.0 55.5 1.0
N D:ILE145 4.0 34.6 1.0
CA D:GLY196 4.0 32.5 1.0
C16 D:J55301 4.1 54.0 1.0
C D:GLY144 4.1 41.4 1.0
O D:LYS195 4.2 37.9 1.0
C D:TRP143 4.3 50.4 1.0
CG2 D:ILE145 4.4 32.7 1.0
CD D:ARG152 4.4 46.4 1.0
N D:GLY144 4.5 42.4 1.0
NE2 D:HIS39 4.6 45.4 1.0
CB D:ARG152 4.6 40.4 1.0
C15 D:J55301 4.6 57.0 1.0
NE D:ARG152 4.7 56.2 1.0
C D:LYS195 4.7 37.2 1.0
N D:GLY196 4.7 33.5 1.0
CA D:ILE145 4.9 33.6 1.0
O D:HIS39 4.9 45.9 1.0
CA D:ARG152 4.9 41.6 1.0
CG D:HIS39 5.0 43.8 1.0

Bromine binding site 6 out of 9 in 5tca

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Bromine binding site 6 out of 9 in the Complement Factor D Inhibited with JH3


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Complement Factor D Inhibited with JH3 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Br302

b:0.0
occ:1.00
 BR D:J55302 0.0 0.0 1.0
C D:J55302 1.9 89.5 1.0
N D:J55302 2.7 83.2 1.0
C17 D:J55302 2.8 83.7 1.0
CE1 D:HIS158 3.8 55.9 1.0
CA D:VAL159 3.9 47.6 1.0
N D:LEU160 3.9 47.3 1.0
O D:HIS158 3.9 50.6 1.0
NE2 D:HIS158 4.0 56.6 1.0
CD D:ARG20 4.0 78.6 1.0
C1 D:J55302 4.0 78.1 1.0
C16 D:J55302 4.1 80.0 1.0
NE D:ARG20 4.2 0.5 1.0
ND1 D:HIS158 4.3 56.2 1.0
C D:VAL159 4.3 50.1 1.0
CG D:LEU160 4.3 49.6 1.0
CG E:ASP63 4.4 0.9 1.0
CG D:ARG20 4.4 51.7 1.0
CB D:ARG20 4.4 36.9 1.0
N D:ARG20 4.5 42.0 1.0
OD1 E:ASP63 4.5 0.6 1.0
C D:HIS158 4.5 52.9 1.0
N D:VAL159 4.5 49.7 1.0
CB E:ASP63 4.5 0.4 1.0
CD1 D:LEU160 4.6 49.9 1.0
C15 D:J55302 4.6 78.8 1.0
CD2 D:HIS158 4.6 56.8 1.0
CB D:LEU160 4.7 46.1 1.0
CG2 D:VAL159 4.7 49.5 1.0
OD2 E:ASP63 4.8 0.2 1.0
CG D:HIS158 4.8 54.3 1.0
CB D:VAL159 4.8 49.7 1.0
CA D:GLY19 4.8 38.5 1.0
CA D:LEU160 4.9 46.9 1.0

Bromine binding site 7 out of 9 in 5tca

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Bromine binding site 7 out of 9 in the Complement Factor D Inhibited with JH3


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Complement Factor D Inhibited with JH3 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Br500

b:65.7
occ:1.00
 BR E:J55500 0.0 65.7 1.0
C E:J55500 1.9 62.5 1.0
N E:J55500 2.7 61.4 1.0
C17 E:J55500 2.8 63.6 1.0
O E:TRP143 3.4 56.7 1.0
NH1 E:ARG152 3.7 47.0 1.0
CG E:ARG152 3.8 39.4 1.0
CZ E:ARG152 3.8 69.7 1.0
CD2 E:HIS39 3.9 69.6 1.0
CA E:GLY144 3.9 52.1 1.0
C1 E:J55500 4.0 60.6 1.0
CA E:GLY196 4.1 44.7 1.0
N E:ILE145 4.1 46.4 1.0
C16 E:J55500 4.1 63.2 1.0
NE E:ARG152 4.1 39.8 1.0
O E:LYS195 4.2 45.4 1.0
C E:GLY144 4.2 52.5 1.0
NH2 E:ARG152 4.3 75.2 1.0
C E:TRP143 4.3 57.0 1.0
CG2 E:ILE145 4.3 45.4 1.0
CD E:ARG152 4.5 29.1 1.0
N E:GLY144 4.6 53.7 1.0
CB E:ARG152 4.6 46.6 1.0
C15 E:J55500 4.6 60.8 1.0
NE2 E:HIS39 4.6 69.7 1.0
O E:HIS39 4.7 69.1 1.0
N E:GLY196 4.8 44.6 1.0
C E:LYS195 4.8 47.2 1.0
CA E:ARG152 4.9 50.5 1.0
CA E:ILE145 4.9 45.0 1.0
CG E:HIS39 5.0 67.4 1.0

Bromine binding site 8 out of 9 in 5tca

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Bromine binding site 8 out of 9 in the Complement Factor D Inhibited with JH3


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Complement Factor D Inhibited with JH3 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Br500

b:52.2
occ:1.00
 BR F:J55500 0.0 52.2 1.0
C F:J55500 1.9 49.4 1.0
N F:J55500 2.7 49.2 1.0
C17 F:J55500 2.8 49.8 1.0
O F:TRP143 3.4 46.9 1.0
CA F:GLY144 3.9 40.6 1.0
CD2 F:HIS39 3.9 46.6 1.0
C1 F:J55500 4.0 48.9 1.0
N F:ILE145 4.0 41.8 1.0
O G:HOH612 4.1 17.6 1.0
CA F:GLY196 4.1 30.6 1.0
C16 F:J55500 4.1 51.2 1.0
C F:GLY144 4.1 46.0 1.0
O F:LYS195 4.2 33.3 1.0
C F:TRP143 4.3 46.5 1.0
CG2 F:ILE145 4.3 41.7 1.0
CB F:ARG152 4.5 27.6 1.0
N F:GLY144 4.5 41.0 1.0
C15 F:J55500 4.6 51.0 1.0
NE2 F:HIS39 4.6 47.0 1.0
C F:LYS195 4.8 34.1 1.0
N F:GLY196 4.8 31.1 1.0
CA F:ILE145 4.8 41.0 1.0
O F:HIS39 4.9 46.5 1.0
CA F:ARG152 4.9 32.5 1.0
O F:GLY144 5.0 46.7 1.0
N1 F:J55500 5.0 48.0 1.0

Bromine binding site 9 out of 9 in 5tca

Go back to Bromine Binding Sites List in 5tca
Bromine binding site 9 out of 9 in the Complement Factor D Inhibited with JH3


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Complement Factor D Inhibited with JH3 within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Br500

b:61.1
occ:1.00
 BR G:J55500 0.0 61.1 1.0
C G:J55500 1.9 54.8 1.0
N G:J55500 2.7 56.1 1.0
C17 G:J55500 2.8 50.1 1.0
O G:TRP143 3.4 52.6 1.0
CA G:GLY144 3.9 51.1 1.0
N G:ILE145 3.9 48.9 1.0
CD2 G:HIS39 4.0 45.0 1.0
CA G:GLY196 4.0 43.6 1.0
C1 G:J55500 4.0 54.9 1.0
O G:LYS195 4.1 49.1 1.0
C G:GLY144 4.1 54.5 1.0
C16 G:J55500 4.1 49.5 1.0
CG2 G:ILE145 4.3 52.0 1.0
O F:HOH606 4.3 21.1 1.0
C G:TRP143 4.3 53.4 1.0
N G:GLY144 4.5 51.1 1.0
C15 G:J55500 4.6 51.2 1.0
CB G:ARG152 4.6 32.1 1.0
NE2 G:HIS39 4.7 45.2 1.0
C G:LYS195 4.7 46.9 1.0
N G:GLY196 4.7 44.0 1.0
CA G:ILE145 4.8 48.6 1.0
O G:HIS39 4.9 48.5 1.0
CA G:ARG152 4.9 38.0 1.0
C G:GLY196 5.0 48.5 1.0
O G:GLY144 5.0 55.7 1.0

Reference:

C.Y.Yang, J.G.Phillips, J.A.Stuckey, L.Bai, H.Sun, J.Delproposto, W.C.Brown, K.Chinnaswamy. Buried Hydrogen Bond Interactions Contribute to the High Potency of Complement Factor D Inhibitors. Acs Med Chem Lett V. 7 1092 2016.
ISSN: ISSN 1948-5875
PubMed: 27994744
DOI: 10.1021/ACSMEDCHEMLETT.6B00299
Page generated: Thu Jul 11 01:06:04 2024

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