Chlorine in PDB 6x0s: Structure of Human Plasma Factor Xiia in Complex with (2S)-4-(5- Chloro-1,3-Benzoxazol-2-Yl)-1-(N,3-Dicyclohexyl-D-Alanyl)-N- [(Thiophen-2-Yl)Methyl]Piperazine-2-Carboxamide (Compound 7)

Enzymatic activity of Structure of Human Plasma Factor Xiia in Complex with (2S)-4-(5- Chloro-1,3-Benzoxazol-2-Yl)-1-(N,3-Dicyclohexyl-D-Alanyl)-N- [(Thiophen-2-Yl)Methyl]Piperazine-2-Carboxamide (Compound 7)

All present enzymatic activity of Structure of Human Plasma Factor Xiia in Complex with (2S)-4-(5- Chloro-1,3-Benzoxazol-2-Yl)-1-(N,3-Dicyclohexyl-D-Alanyl)-N- [(Thiophen-2-Yl)Methyl]Piperazine-2-Carboxamide (Compound 7):
3.4.21.38;

Protein crystallography data

The structure of Structure of Human Plasma Factor Xiia in Complex with (2S)-4-(5- Chloro-1,3-Benzoxazol-2-Yl)-1-(N,3-Dicyclohexyl-D-Alanyl)-N- [(Thiophen-2-Yl)Methyl]Piperazine-2-Carboxamide (Compound 7), PDB code: 6x0s was solved by P.Orth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 66.66 / 1.90
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 77.157, 133.328, 88.915, 90, 104.41, 90
R / Rfree (%) 21.5 / 25.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Human Plasma Factor Xiia in Complex with (2S)-4-(5- Chloro-1,3-Benzoxazol-2-Yl)-1-(N,3-Dicyclohexyl-D-Alanyl)-N- [(Thiophen-2-Yl)Methyl]Piperazine-2-Carboxamide (Compound 7) (pdb code 6x0s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of Human Plasma Factor Xiia in Complex with (2S)-4-(5- Chloro-1,3-Benzoxazol-2-Yl)-1-(N,3-Dicyclohexyl-D-Alanyl)-N- [(Thiophen-2-Yl)Methyl]Piperazine-2-Carboxamide (Compound 7), PDB code: 6x0s:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 6x0s

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Chlorine binding site 1 out of 3 in the Structure of Human Plasma Factor Xiia in Complex with (2S)-4-(5- Chloro-1,3-Benzoxazol-2-Yl)-1-(N,3-Dicyclohexyl-D-Alanyl)-N- [(Thiophen-2-Yl)Methyl]Piperazine-2-Carboxamide (Compound 7)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human Plasma Factor Xiia in Complex with (2S)-4-(5- Chloro-1,3-Benzoxazol-2-Yl)-1-(N,3-Dicyclohexyl-D-Alanyl)-N- [(Thiophen-2-Yl)Methyl]Piperazine-2-Carboxamide (Compound 7) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl701

b:28.2
occ:1.00
 CL4 A:UJA701 0.0 28.2 1.0
C39 A:UJA701 1.7 26.6 1.0
C38 A:UJA701 2.7 25.8 1.0
C40 A:UJA701 2.7 25.5 1.0
N A:PHE396 3.6 16.7 1.0
OG A:SER395 3.7 22.1 1.0
CB A:SER395 3.7 19.5 1.0
CA A:SER395 3.8 18.2 1.0
O A:HOH813 3.8 22.4 1.0
O A:PHE396 3.8 16.6 1.0
C35 A:UJA701 4.0 24.7 1.0
OH A:TYR515 4.0 34.7 1.0
C41 A:UJA701 4.0 24.7 1.0
C A:SER395 4.2 17.2 1.0
C36 A:UJA701 4.4 24.4 1.0
CA A:PHE396 4.7 16.5 1.0
C A:PHE396 4.7 16.6 1.0
O A:HIS394 4.8 20.3 1.0
N A:SER395 5.0 18.4 1.0

Chlorine binding site 2 out of 3 in 6x0s

Go back to Chlorine Binding Sites List in 6x0s
Chlorine binding site 2 out of 3 in the Structure of Human Plasma Factor Xiia in Complex with (2S)-4-(5- Chloro-1,3-Benzoxazol-2-Yl)-1-(N,3-Dicyclohexyl-D-Alanyl)-N- [(Thiophen-2-Yl)Methyl]Piperazine-2-Carboxamide (Compound 7)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human Plasma Factor Xiia in Complex with (2S)-4-(5- Chloro-1,3-Benzoxazol-2-Yl)-1-(N,3-Dicyclohexyl-D-Alanyl)-N- [(Thiophen-2-Yl)Methyl]Piperazine-2-Carboxamide (Compound 7) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl701

b:33.5
occ:1.00
 CL4 B:UJA701 0.0 33.5 1.0
C39 B:UJA701 1.7 32.9 1.0
C38 B:UJA701 2.7 32.4 1.0
C40 B:UJA701 2.7 32.3 1.0
N B:PHE396 3.7 17.3 1.0
O B:HOH818 3.8 24.9 1.0
O B:PHE396 3.8 16.5 1.0
CA B:SER395 3.9 19.6 1.0
C35 B:UJA701 3.9 31.7 1.0
CB B:SER395 3.9 20.6 1.0
OH B:TYR515 3.9 33.6 1.0
OG B:SER395 3.9 23.5 1.0
C41 B:UJA701 4.0 31.6 1.0
C B:SER395 4.3 18.1 1.0
C36 B:UJA701 4.4 31.1 1.0
C B:PHE396 4.6 16.4 1.0
CA B:PHE396 4.7 16.9 1.0
O B:HIS394 4.9 24.7 1.0

Chlorine binding site 3 out of 3 in 6x0s

Go back to Chlorine Binding Sites List in 6x0s
Chlorine binding site 3 out of 3 in the Structure of Human Plasma Factor Xiia in Complex with (2S)-4-(5- Chloro-1,3-Benzoxazol-2-Yl)-1-(N,3-Dicyclohexyl-D-Alanyl)-N- [(Thiophen-2-Yl)Methyl]Piperazine-2-Carboxamide (Compound 7)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Human Plasma Factor Xiia in Complex with (2S)-4-(5- Chloro-1,3-Benzoxazol-2-Yl)-1-(N,3-Dicyclohexyl-D-Alanyl)-N- [(Thiophen-2-Yl)Methyl]Piperazine-2-Carboxamide (Compound 7) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl701

b:30.3
occ:1.00
 CL4 C:UJA701 0.0 30.3 1.0
C39 C:UJA701 1.7 28.5 1.0
C38 C:UJA701 2.6 27.2 1.0
C40 C:UJA701 2.7 27.4 1.0
N C:PHE396 3.7 15.3 1.0
O C:HOH807 3.8 23.3 1.0
CA C:SER395 3.8 17.6 1.0
OG C:SER395 3.9 22.4 1.0
CB C:SER395 3.9 19.2 1.0
C35 C:UJA701 3.9 25.9 1.0
O C:PHE396 3.9 16.8 1.0
OH C:TYR515 4.0 33.4 1.0
C41 C:UJA701 4.0 26.2 1.0
C C:SER395 4.3 15.8 1.0
C36 C:UJA701 4.4 25.6 1.0
CA C:PHE396 4.8 15.4 1.0
C C:PHE396 4.8 16.4 1.0
O C:HIS394 4.8 21.4 1.0

Reference:

A.U.Rao, H.D.Chu. Structure of Human Plasma Factor Xiia in Complex with (2S)-4-(5-Chloro-1,3-Benzoxazol-2-Yl)-1-(N, 3-Dicyclohexyl-D-Alanyl)-N-[(Thiophen-2-Yl) Methyl]Piperazine-2-Carboxamide (Compound 7) To Be Published.
Page generated: Sat Jul 10 12:23:45 2021

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