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 / R_free (%)*	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 Sites List in 6x0s

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

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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

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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: Mon Jul 29 17:01:15 2024

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