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Chlorine in PDB 4cre: Creating Novel F1 Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design

Enzymatic activity of Creating Novel F1 Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design

All present enzymatic activity of Creating Novel F1 Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design:
3.4.21.27;

Protein crystallography data

The structure of Creating Novel F1 Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design, PDB code: 4cre was solved by J.Sandmark, L.Oster, O.Fjellstrom, S.Akkaya, H.G.Beisel, P.O.Eriksson, K.Erixon, D.Gustafsson, U.Jurva, D.Kang, D.Karis, W.Knecht, V.Nerme, I.Nilsson, T.Olsson, A.Redzic, R.Roth, A.Tigerstrom, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 23.8 / 1.73
Space group I 2 3
Cell size a, b, c (Å), α, β, γ (°) 120.990, 120.990, 120.990, 90.00, 90.00, 90.00
R / Rfree (%) 17.3 / 19.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Creating Novel F1 Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design (pdb code 4cre). 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 Creating Novel F1 Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design, PDB code: 4cre:

Chlorine binding site 1 out of 1 in 4cre

Go back to Chlorine Binding Sites List in 4cre
Chlorine binding site 1 out of 1 in the Creating Novel F1 Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Creating Novel F1 Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1476

b:20.5
occ:1.00
 CL1 A:MVN1476 0.0 20.5 1.0
C6 A:MVN1476 1.7 19.8 1.0
C2 A:MVN1476 2.7 19.4 1.0
C3 A:MVN1476 2.7 19.9 1.0
O A:VAL227 3.5 11.2 1.0
CZ A:TYR228 3.6 11.1 1.0
O A:TRP215 3.6 11.8 1.0
N A:VAL227 3.7 11.8 1.0
CA A:GLY226 3.7 12.6 1.0
CE1 A:TYR228 3.8 11.2 1.0
CG2 A:THR213 3.8 10.0 1.0
CB A:ALA190 3.8 14.2 1.0
OH A:TYR228 3.8 11.5 1.0
CE2 A:TYR228 3.9 11.1 1.0
C A:GLY226 4.0 12.2 1.0
C1 A:MVN1476 4.0 19.9 1.0
C4 A:MVN1476 4.0 20.6 1.0
N A:SER214 4.0 10.3 1.0
N A:TRP215 4.1 11.7 1.0
C A:VAL227 4.2 11.3 1.0
C A:TRP215 4.2 12.2 1.0
CD1 A:TYR228 4.2 11.2 1.0
OD1 A:ASP189 4.3 14.8 1.0
CD2 A:TYR228 4.3 11.1 1.0
CA A:THR213 4.4 10.1 1.0
C5 A:MVN1476 4.5 20.9 1.0
CG A:TYR228 4.5 11.1 1.0
CA A:VAL227 4.6 11.6 1.0
CA A:TRP215 4.6 12.1 1.0
O A:HOH2249 4.6 15.1 1.0
CB A:THR213 4.6 9.9 1.0
C A:THR213 4.7 10.0 1.0
C A:SER214 4.7 11.2 1.0
CA A:ALA190 4.9 14.2 1.0
O A:GLY226 4.9 12.4 1.0
CA A:SER214 4.9 10.7 1.0
OG1 A:THR213 4.9 9.6 1.0
N A:ALA190 5.0 14.3 1.0

Reference:

O.Fjellstrom, S.Akkaya, H.Beisel, P.Eriksson, K.Erixon, D.Gustafsson, U.Jurva, D.Kang, D.Karis, W.Knecht, V.Nerme, I.Nilsson, T.Olsson, A.Redzic, R.Roth, J.Sandmark, A.Tigerstrom, L.Oster. Creating Novel Activated Factor XI Inhibitors Through Fragment Based Lead Generation and Structure Aided Drug Design. Plos One V. 10 13705 2015.
ISSN: ISSN 1932-6203
PubMed: 25629509
DOI: 10.1371/JOURNAL.PONE.0113705
Page generated: Fri Jul 11 14:06:50 2025

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