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Chlorine in PDB 4yes: Thrombin in Complex with (S)-(4-Chloro-2-((1-(5-Methyl-1H-Pyrrole-2- Carbonyl)Pyrrolidine-2-Carboxamido)Methyl)Phenyl)Methanaminium

Enzymatic activity of Thrombin in Complex with (S)-(4-Chloro-2-((1-(5-Methyl-1H-Pyrrole-2- Carbonyl)Pyrrolidine-2-Carboxamido)Methyl)Phenyl)Methanaminium

All present enzymatic activity of Thrombin in Complex with (S)-(4-Chloro-2-((1-(5-Methyl-1H-Pyrrole-2- Carbonyl)Pyrrolidine-2-Carboxamido)Methyl)Phenyl)Methanaminium:
3.4.21.5;

Protein crystallography data

The structure of Thrombin in Complex with (S)-(4-Chloro-2-((1-(5-Methyl-1H-Pyrrole-2- Carbonyl)Pyrrolidine-2-Carboxamido)Methyl)Phenyl)Methanaminium, PDB code: 4yes was solved by P.Orth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 21.96 / 1.50
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 69.770, 71.190, 72.810, 90.00, 100.64, 90.00
R / Rfree (%) 20.9 / 23.4

Other elements in 4yes:

The structure of Thrombin in Complex with (S)-(4-Chloro-2-((1-(5-Methyl-1H-Pyrrole-2- Carbonyl)Pyrrolidine-2-Carboxamido)Methyl)Phenyl)Methanaminium also contains other interesting chemical elements:

Magnesium (Mg) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Thrombin in Complex with (S)-(4-Chloro-2-((1-(5-Methyl-1H-Pyrrole-2- Carbonyl)Pyrrolidine-2-Carboxamido)Methyl)Phenyl)Methanaminium (pdb code 4yes). 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 in Complex with (S)-(4-Chloro-2-((1-(5-Methyl-1H-Pyrrole-2- Carbonyl)Pyrrolidine-2-Carboxamido)Methyl)Phenyl)Methanaminium, PDB code: 4yes:

Chlorine binding site 1 out of 1 in 4yes

Go back to Chlorine Binding Sites List in 4yes
Chlorine binding site 1 out of 1 in the Thrombin in Complex with (S)-(4-Chloro-2-((1-(5-Methyl-1H-Pyrrole-2- Carbonyl)Pyrrolidine-2-Carboxamido)Methyl)Phenyl)Methanaminium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Thrombin in Complex with (S)-(4-Chloro-2-((1-(5-Methyl-1H-Pyrrole-2- Carbonyl)Pyrrolidine-2-Carboxamido)Methyl)Phenyl)Methanaminium within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl704

b:19.9
occ:1.00
 CL B:45S704 0.0 19.9 1.0
C17 B:45S704 1.7 19.3 1.0
C16 B:45S704 2.7 20.6 1.0
C18 B:45S704 2.7 21.3 1.0
O B:PHE602 3.3 17.2 1.0
O B:TRP590 3.5 19.1 1.0
N B:PHE602 3.6 16.3 1.0
CA B:GLY601 3.7 17.9 1.0
CG1 B:VAL588 3.7 17.5 1.0
CB B:ALA563 3.8 19.4 1.0
CZ B:TYR603 3.9 20.9 1.0
C B:GLY601 3.9 19.7 1.0
N B:TRP590 4.0 19.7 1.0
C15 B:45S704 4.0 22.7 1.0
C B:TRP590 4.0 21.8 1.0
C13 B:45S704 4.0 20.8 1.0
N B:SER589 4.0 17.2 1.0
OH B:TYR603 4.1 19.7 1.0
CE2 B:TYR603 4.1 17.5 1.0
C B:PHE602 4.1 17.6 1.0
CE1 B:TYR603 4.3 17.1 1.0
OD1 B:ASP562 4.3 22.6 1.0
CA B:TRP590 4.4 19.9 1.0
CA B:PHE602 4.5 15.8 1.0
C14 B:45S704 4.5 22.2 1.0
C B:SER589 4.5 21.4 1.0
CA B:VAL588 4.6 14.6 1.0
CD2 B:TYR603 4.7 15.3 1.0
C B:VAL588 4.7 16.9 1.0
CB B:VAL588 4.7 17.1 1.0
O B:HOH858 4.8 19.6 1.0
N B:GLY591 4.8 19.9 1.0
CD1 B:TYR603 4.8 16.0 1.0
CA B:SER589 4.8 17.7 1.0
O B:GLY601 4.9 20.0 1.0
CA B:ALA563 5.0 19.7 1.0

Reference:

H.R.Chobanian, B.Pio, Y.Guo, H.Shen, M.A.Huffman, M.Madeira, G.Salituro, J.L.Terebetski, J.Ormes, N.Jochnowitz, L.Hoos, Y.Zhou, D.Lewis, B.Hawes, L.Mitnaul, K.O'neill, K.Ellsworth, L.Wang, T.Biftu, J.L.Duffy. Improved Stability of Proline-Derived Direct Thrombin Inhibitors Through Hydroxyl to Heterocycle Replacement. Acs Med.Chem.Lett. V. 6 553 2015.
ISSN: ISSN 1948-5875
PubMed: 26005532
DOI: 10.1021/ACSMEDCHEMLETT.5B00047
Page generated: Sat Dec 12 11:25:28 2020

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