Chlorine in PDB 5mls: Thrombin Mutant A190S in Complex with (S)-1-(D-Phenylalanyl)-N-(3- Chlorobenzyl)Pyrrolidine-2-Carboxamide

Enzymatic activity of Thrombin Mutant A190S in Complex with (S)-1-(D-Phenylalanyl)-N-(3- Chlorobenzyl)Pyrrolidine-2-Carboxamide

All present enzymatic activity of Thrombin Mutant A190S in Complex with (S)-1-(D-Phenylalanyl)-N-(3- Chlorobenzyl)Pyrrolidine-2-Carboxamide:
3.4.21.5;

Protein crystallography data

The structure of Thrombin Mutant A190S in Complex with (S)-1-(D-Phenylalanyl)-N-(3- Chlorobenzyl)Pyrrolidine-2-Carboxamide, PDB code: 5mls was solved by A.Marca, A.Sandner, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	43.70 / 1.62
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	70.417, 71.597, 73.069, 90.00, 100.58, 90.00
*R / R_free (%)*	16 / 18

Other elements in 5mls:

The structure of Thrombin Mutant A190S in Complex with (S)-1-(D-Phenylalanyl)-N-(3- Chlorobenzyl)Pyrrolidine-2-Carboxamide also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Thrombin Mutant A190S in Complex with (S)-1-(D-Phenylalanyl)-N-(3- Chlorobenzyl)Pyrrolidine-2-Carboxamide (pdb code 5mls). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Thrombin Mutant A190S in Complex with (S)-1-(D-Phenylalanyl)-N-(3- Chlorobenzyl)Pyrrolidine-2-Carboxamide, PDB code: 5mls:

Chlorine binding site 1 out of 1 in 5mls

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Chlorine Binding Sites List in 5mls

Chlorine binding site 1 out of 1 in the Thrombin Mutant A190S in Complex with (S)-1-(D-Phenylalanyl)-N-(3- Chlorobenzyl)Pyrrolidine-2-Carboxamide

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Thrombin Mutant A190S in Complex with (S)-1-(D-Phenylalanyl)-N-(3- Chlorobenzyl)Pyrrolidine-2-Carboxamide within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
H:Cl301 b:14.8 occ:1.00	CL1	H:22U301	0.0	14.8	1.0
	C12	H:22U301	1.8	11.6	1.0
	C11	H:22U301	2.7	12.5	1.0
	C13	H:22U301	2.7	16.1	1.0
	HB2	H:SER190	2.9	17.9	1.0
	HG13	H:VAL213	2.9	16.9	1.0
	H	H:PHE227	3.1	15.7	1.0
	HA3	H:GLY226	3.3	21.1	1.0
	O	H:TRP215	3.3	15.1	1.0
	O	H:PHE227	3.4	13.2	1.0
	H	H:SER214	3.4	15.8	1.0
	H	H:TRP215	3.5	16.8	1.0
	HA2	H:GLY226	3.5	21.1	1.0
	N	H:PHE227	3.6	13.1	1.0
	HG	H:SER190	3.7	18.9	1.0
	CB	H:SER190	3.8	14.9	1.0
	CA	H:GLY226	3.8	17.6	1.0
	CG1	H:VAL213	3.8	14.1	1.0
	HG12	H:VAL213	3.8	16.9	1.0
	C	H:TRP215	3.8	14.5	1.0
	N	H:TRP215	3.8	14.0	1.0
	HA	H:VAL213	4.0	14.3	1.0
	C14	H:22U301	4.0	15.6	1.0
	HB3	H:SER190	4.0	17.9	1.0
	C10	H:22U301	4.0	11.9	1.0
	CZ	H:TYR228	4.0	13.6	1.0
	N	H:SER214	4.0	13.2	1.0
	C	H:GLY226	4.1	13.1	1.0
	OG	H:SER190	4.1	15.7	1.0
	OH	H:TYR228	4.1	15.0	1.0
	HH	H:TYR228	4.2	18.0	1.0
	C	H:PHE227	4.2	12.1	1.0
	CE2	H:TYR228	4.3	14.9	1.0
	CA	H:TRP215	4.3	14.5	1.0
	HG11	H:VAL213	4.4	16.9	1.0
	CE1	H:TYR228	4.4	13.3	1.0
	HE2	H:TYR228	4.4	17.9	1.0
	HA3	H:GLY216	4.4	17.6	1.0
	HA	H:TRP215	4.4	17.4	1.0
	C	H:SER214	4.5	13.2	1.0
	C15	H:22U301	4.5	13.2	1.0
	N	H:GLY216	4.5	13.9	1.0
	CA	H:PHE227	4.6	11.5	1.0
	H	H:SER190	4.6	20.3	1.0
	OD1	H:ASP189	4.6	16.1	1.0
	HE1	H:TYR228	4.6	16.0	1.0
	CA	H:VAL213	4.6	11.9	1.0
	C	H:VAL213	4.7	15.1	1.0
	CB	H:VAL213	4.8	11.9	1.0
	CD2	H:TYR228	4.8	12.8	1.0
	HG22	H:VAL213	4.8	17.7	1.0
	CA	H:SER214	4.8	11.7	1.0
	CD1	H:TYR228	4.9	12.9	1.0
	CA	H:GLY216	4.9	14.7	1.0
	CA	H:SER190	4.9	15.5	1.0
	O	H:HOH424	5.0	13.1	1.0

Reference:

A.Marca, A.Sandner, A.Heine, G.Klebe. Thrombin Mutante A190S in Complex with (S)-1-((R)-2-Amino-3,3-Diphenylpropanoyl) -N-(4-Carbamimidoylbenzyl)Pyrrolidine-2-Carboxamide To Be Published.

Page generated: Fri Jul 26 12:48:41 2024

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