Atomistry » Chlorine » PDB 2bl9-2bws » 2bvs
Atomistry »
  Chlorine »
    PDB 2bl9-2bws »
      2bvs »

Chlorine in PDB 2bvs: Human Thrombin Complexed with Fragment-Based Small Molecules Occupying the S1 Pocket

Enzymatic activity of Human Thrombin Complexed with Fragment-Based Small Molecules Occupying the S1 Pocket

All present enzymatic activity of Human Thrombin Complexed with Fragment-Based Small Molecules Occupying the S1 Pocket:
3.4.21.5;

Protein crystallography data

The structure of Human Thrombin Complexed with Fragment-Based Small Molecules Occupying the S1 Pocket, PDB code: 2bvs was solved by T.Neumann, H.-D.Junker, O.Keil, K.Burkert, H.Ottleben, J.Gamer, R.Sekul, H.Deppe, A.Feurer, D.Tomandl, G.Metz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 15.00 / 1.40
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 71.004, 71.711, 72.646, 90.00, 100.75, 90.00
R / Rfree (%) n/a / n/a

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human Thrombin Complexed with Fragment-Based Small Molecules Occupying the S1 Pocket (pdb code 2bvs). 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 Human Thrombin Complexed with Fragment-Based Small Molecules Occupying the S1 Pocket, PDB code: 2bvs:

Chlorine binding site 1 out of 1 in 2bvs

Go back to Chlorine Binding Sites List in 2bvs
Chlorine binding site 1 out of 1 in the Human Thrombin Complexed with Fragment-Based Small Molecules Occupying the S1 Pocket


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Thrombin Complexed with Fragment-Based Small Molecules Occupying the S1 Pocket within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl1246

b:15.2
occ:1.00
CL7 H:2CE1246 0.0 15.2 1.0
C1 H:2CE1246 1.7 13.4 1.0
C2 H:2CE1246 2.7 15.2 1.0
C6 H:2CE1246 2.7 15.2 1.0
O H:TRP215 3.2 8.5 1.0
N H:PHE227 3.5 7.1 1.0
O H:PHE227 3.5 7.8 1.0
CA H:GLY226 3.5 7.8 1.0
C H:TRP215 3.7 9.0 1.0
CG1 H:VAL213 3.8 8.2 1.0
C H:GLY226 3.8 7.5 1.0
N H:TRP215 4.0 7.8 1.0
C5 H:2CE1246 4.0 15.4 1.0
C3 H:2CE1246 4.0 15.9 1.0
CB H:ALA190 4.2 10.4 1.0
CZ H:TYR228 4.2 7.4 1.0
C H:PHE227 4.2 7.0 1.0
OH H:TYR228 4.3 9.1 1.0
CA H:TRP215 4.3 8.0 1.0
N H:SER214 4.3 6.9 1.0
CE1 H:TYR228 4.4 7.5 1.0
CA H:PHE227 4.4 7.1 1.0
N H:GLY216 4.4 10.0 1.0
OD1 H:ASP189 4.5 10.8 1.0
C4 H:2CE1246 4.5 16.3 1.0
CE2 H:TYR228 4.6 7.0 1.0
C H:SER214 4.7 7.3 1.0
CA H:GLY216 4.7 11.6 1.0
O H:HOH718 4.8 11.7 1.0
CA H:VAL213 4.8 6.3 1.0
CB H:VAL213 4.9 6.9 1.0
O H:GLY226 4.9 8.0 1.0
N H:GLY226 4.9 8.7 1.0
C H:VAL213 4.9 6.5 1.0
CD1 H:TYR228 4.9 5.9 1.0

Reference:

T.Neumann, H.-D.Junker, O.Keil, K.Burkert, H.Ottleben, J.Gamer, R.Sekul, H.Deppe, A.Feurer, D.Tomandl, G.Metz. Discovery of Thrombin Inhibitor Fragments From Chemical Microarray Screening Lett.Drug Des.Discovery V. 2 590 2005.
ISSN: ISSN 1570-1808
Page generated: Sat Dec 12 09:01:01 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy