Atomistry » Chlorine » PDB 3ck2-3csw » 3ckp
Atomistry »
  Chlorine »
    PDB 3ck2-3csw »
      3ckp »

Chlorine in PDB 3ckp: Crystal Structure of Bace-1 in Complex with Inhibitor

Enzymatic activity of Crystal Structure of Bace-1 in Complex with Inhibitor

All present enzymatic activity of Crystal Structure of Bace-1 in Complex with Inhibitor:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of Bace-1 in Complex with Inhibitor, PDB code: 3ckp was solved by K.Min, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.97 / 2.30
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 224.064, 105.654, 63.700, 90.00, 101.47, 90.00
R / Rfree (%) 24.5 / 30.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Bace-1 in Complex with Inhibitor (pdb code 3ckp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the Crystal Structure of Bace-1 in Complex with Inhibitor, PDB code: 3ckp:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in 3ckp

Go back to Chlorine Binding Sites List in 3ckp
Chlorine binding site 1 out of 9 in the Crystal Structure of Bace-1 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Bace-1 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:12.1
occ:1.00
 N A:GLU1 3.7 34.2 1.0
CA A:PHE-2 3.7 32.5 1.0
CB A:GLU1 3.8 34.6 1.0
C A:PHE-2 3.8 32.6 1.0
CB A:PHE-2 3.9 30.6 1.0
OE2 A:GLU1 4.0 30.0 1.0
CE A:MET2 4.0 33.2 1.0
O A:PHE-2 4.1 30.5 1.0
N A:VAL-1 4.1 32.4 1.0
CD2 A:PHE-2 4.2 28.9 1.0
CG A:MET2 4.2 33.1 1.0
CA A:GLU1 4.2 34.7 1.0
N A:MET2 4.3 37.0 1.0
CE A:LYS-5 4.4 46.6 1.0
CG A:PHE-2 4.5 29.6 1.0
CD A:GLU1 4.6 33.6 1.0
CG A:GLU1 4.7 34.7 1.0
C A:GLU1 4.7 36.8 1.0
C A:VAL-1 4.7 33.7 1.0
CA A:VAL-1 4.9 34.6 1.0
CB A:MET2 4.9 35.0 1.0
SD A:MET2 5.0 34.4 1.0

Chlorine binding site 2 out of 9 in 3ckp

Go back to Chlorine Binding Sites List in 3ckp
Chlorine binding site 2 out of 9 in the Crystal Structure of Bace-1 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Bace-1 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl603

b:21.1
occ:1.00
 CA A:GLY-4 3.9 36.7 1.0
C A:GLY-4 3.9 35.7 1.0
N A:GLY-4 4.1 39.9 1.0
N A:SER-3 4.1 34.7 1.0
CB A:SER-3 4.3 32.5 1.0
O A:GLY-4 4.4 35.1 1.0
CA A:SER-3 4.8 33.6 1.0

Chlorine binding site 3 out of 9 in 3ckp

Go back to Chlorine Binding Sites List in 3ckp
Chlorine binding site 3 out of 9 in the Crystal Structure of Bace-1 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Bace-1 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl605

b:32.7
occ:1.00
 CD A:LYS65 4.0 45.1 1.0
N C:GLY-4 4.1 47.9 1.0
C C:GLY-4 4.2 43.2 1.0
CA C:GLY-4 4.2 44.0 1.0
N C:SER-3 4.3 40.3 1.0
CB C:SER-3 4.3 32.9 1.0
CD2 A:LEU63 4.5 32.4 1.0
CD1 A:LEU63 4.5 30.2 1.0
NZ A:LYS65 4.6 49.8 1.0
CD1 A:LEU80 4.6 32.9 1.0
O C:GLY-4 4.6 44.3 1.0
CD1 A:LEU133 4.7 33.0 1.0
CG A:LEU63 4.9 33.2 1.0
CA C:SER-3 4.9 37.0 1.0
C C:LYS-5 4.9 50.0 1.0
CE A:LYS65 4.9 47.1 1.0
CB A:LEU63 4.9 32.7 1.0
CB A:LYS65 5.0 43.1 1.0

Chlorine binding site 4 out of 9 in 3ckp

Go back to Chlorine Binding Sites List in 3ckp
Chlorine binding site 4 out of 9 in the Crystal Structure of Bace-1 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Bace-1 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl607

b:34.9
occ:1.00
 CD A:LYS75 3.1 55.2 1.0
OE1 A:GLU77 3.4 51.1 1.0
CA A:SER105 3.7 50.1 1.0
CG A:GLU77 3.8 48.3 1.0
C A:SER105 3.9 51.7 1.0
O A:GLU104 3.9 45.0 1.0
N A:SER105 4.0 47.8 1.0
N A:ASP106 4.0 52.6 1.0
CG A:LYS75 4.0 49.2 1.0
CD A:GLU77 4.0 50.8 1.0
C A:GLU104 4.1 46.1 1.0
O A:LYS75 4.1 39.7 1.0
NZ A:LYS75 4.3 59.0 1.0
CB A:ASP106 4.3 56.6 1.0
CE A:LYS75 4.3 57.0 1.0
CA A:TRP76 4.4 36.9 1.0
C A:LYS75 4.4 40.0 1.0
C A:TRP76 4.4 37.7 1.0
N A:GLU77 4.5 40.2 1.0
O A:SER105 4.5 52.4 1.0
CB A:GLU77 4.5 44.5 1.0
CB A:GLU104 4.5 47.3 1.0
N A:TRP76 4.6 37.8 1.0
CA A:ASP106 4.8 53.0 1.0
CB A:LYS75 4.8 44.6 1.0
OE1 A:GLU104 4.9 57.8 1.0
O A:TRP76 5.0 36.5 1.0
CA A:GLU104 5.0 45.4 1.0

Chlorine binding site 5 out of 9 in 3ckp

Go back to Chlorine Binding Sites List in 3ckp
Chlorine binding site 5 out of 9 in the Crystal Structure of Bace-1 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Bace-1 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl608

b:39.8
occ:1.00
 O A:HOH631 3.4 29.5 1.0
N A:ASN278 3.5 30.5 1.0
ND2 A:ASN278 3.5 32.5 1.0
CB A:ASN278 3.8 32.1 1.0
CB A:TRP277 3.9 29.0 1.0
N A:TRP277 4.0 31.4 1.0
CG A:ASN278 4.2 35.3 1.0
CA A:ASN278 4.3 32.4 1.0
CA A:TRP277 4.3 31.2 1.0
CD1 A:TRP277 4.3 29.3 1.0
C A:TRP277 4.4 30.9 1.0
CG A:TRP277 4.5 30.2 1.0
O A:THR275 4.5 38.1 1.0
OD2 A:ASP363 4.6 51.3 1.0
CD1 A:PHE365 4.6 34.2 1.0
CE1 A:PHE365 4.7 33.3 1.0
C A:PRO276 4.7 33.2 1.0
CG A:ASP363 4.8 48.9 1.0

Chlorine binding site 6 out of 9 in 3ckp

Go back to Chlorine Binding Sites List in 3ckp
Chlorine binding site 6 out of 9 in the Crystal Structure of Bace-1 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Bace-1 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:23.4
occ:1.00
 O B:GLU104 4.0 53.8 1.0
O B:LYS75 4.0 43.9 1.0
CG B:LYS75 4.1 39.0 1.0
N B:GLU77 4.2 43.0 1.0
C B:GLU104 4.2 54.0 1.0
CA B:TRP76 4.2 40.5 1.0
C B:TRP76 4.2 40.9 1.0
N B:ASP106 4.2 54.7 1.0
CA B:SER105 4.3 53.4 1.0
CB B:GLU77 4.3 48.1 1.0
N B:SER105 4.3 53.0 1.0
CB B:GLU104 4.4 57.8 1.0
C B:LYS75 4.4 42.5 1.0
C B:SER105 4.5 54.0 1.0
CB B:ASP106 4.5 55.5 1.0
N B:TRP76 4.5 41.0 1.0
CE B:LYS75 4.6 44.1 1.0
NZ B:LYS75 4.6 44.8 1.0
OE1 B:GLU77 4.6 63.3 1.0
O B:TRP76 4.8 40.2 1.0
CE1 B:TYR68 4.8 59.4 1.0
CA B:GLU77 4.9 44.9 1.0
CD B:LYS75 4.9 41.5 1.0
OE1 B:GLU104 5.0 70.2 1.0
CA B:GLU104 5.0 54.6 1.0

Chlorine binding site 7 out of 9 in 3ckp

Go back to Chlorine Binding Sites List in 3ckp
Chlorine binding site 7 out of 9 in the Crystal Structure of Bace-1 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Bace-1 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl606

b:36.9
occ:1.00
 N B:TYR68 3.5 43.1 1.0
CB B:PRO129 3.7 37.4 1.0
O B:TYR68 3.8 45.9 1.0
CA B:PRO129 3.8 37.6 1.0
CG B:PRO129 3.9 38.7 1.0
CB B:TYR68 3.9 50.5 1.0
CA B:TYR68 4.2 46.6 1.0
CA B:VAL67 4.4 38.9 1.0
C B:VAL67 4.4 40.8 1.0
CB B:ARG128 4.5 40.5 1.0
C B:TYR68 4.5 45.7 1.0
N B:PRO129 4.6 37.2 1.0
O B:GLY66 4.7 39.8 1.0
CD B:PRO129 4.9 39.8 1.0
C B:PRO129 4.9 36.0 1.0
CG2 B:VAL67 4.9 34.9 1.0
O B:PRO129 5.0 38.9 1.0

Chlorine binding site 8 out of 9 in 3ckp

Go back to Chlorine Binding Sites List in 3ckp
Chlorine binding site 8 out of 9 in the Crystal Structure of Bace-1 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Bace-1 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl604

b:32.6
occ:1.00
 CG C:GLU1 3.4 40.0 1.0
CE C:MET2 3.5 37.1 1.0
CB C:GLU1 3.6 40.1 1.0
CB C:PHE-2 3.9 35.0 1.0
CA C:PHE-2 3.9 36.5 1.0
N C:GLU1 4.0 38.7 1.0
CD2 C:PHE-2 4.0 32.6 1.0
C C:PHE-2 4.1 36.2 1.0
CA C:GLU1 4.3 37.0 1.0
N C:MET2 4.4 36.1 1.0
O C:PHE-2 4.4 36.1 1.0
CG C:PHE-2 4.4 33.5 1.0
N C:VAL-1 4.5 36.0 1.0
CG C:MET2 4.6 37.0 1.0
CD C:GLU1 4.7 39.7 1.0
C C:GLU1 4.8 36.6 1.0
SD C:MET2 4.9 42.2 1.0
NZ C:LYS-5 5.0 41.9 1.0
CB C:MET2 5.0 37.1 1.0

Chlorine binding site 9 out of 9 in 3ckp

Go back to Chlorine Binding Sites List in 3ckp
Chlorine binding site 9 out of 9 in the Crystal Structure of Bace-1 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Bace-1 in Complex with Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl609

b:43.2
occ:1.00
 OE2 C:GLU77 3.4 68.9 1.0
N C:ASP106 3.9 66.5 1.0
CA C:SER105 3.9 67.0 1.0
O C:GLU104 3.9 66.2 1.0
C C:SER105 3.9 66.7 1.0
N C:SER105 4.0 66.7 1.0
C C:GLU104 4.0 66.1 1.0
CD C:LYS75 4.1 59.0 1.0
CB C:GLU77 4.1 62.7 1.0
CB C:ASP106 4.1 66.8 1.0
CB C:GLU104 4.3 69.4 1.0
O C:LYS75 4.4 56.4 1.0
N C:GLU77 4.4 58.8 1.0
C C:TRP76 4.4 56.8 1.0
CG C:LYS75 4.5 58.0 1.0
CD C:GLU77 4.5 69.0 1.0
CA C:TRP76 4.5 55.2 1.0
O C:SER105 4.6 65.7 1.0
CA C:ASP106 4.6 66.5 1.0
C C:LYS75 4.8 56.9 1.0
CA C:GLU104 4.9 66.5 1.0
CA C:GLU77 4.9 60.6 1.0
N C:TRP76 4.9 55.6 1.0
O C:TRP76 4.9 57.2 1.0
CG C:GLU77 5.0 66.6 1.0

Reference:

H.Park, K.Min, H.-S.Kwak, K.D.Koo, D.Lim, S.-W.Seo, J.-U.Choi, B.Platt, D.-Y.Choi. Synthesis, Sar, and X-Ray Structure of Human Bace-1 Inhibitors with Cyclic Urea Derivatives Bioorg.Med.Chem.Lett. V. 18 2900 2008.
ISSN: ISSN 0960-894X
PubMed: 18434152
DOI: 10.1016/J.BMCL.2008.03.081
Page generated: Fri Jul 11 04:05:12 2025

Last articles

Cl in 3S6L
Cl in 3S81
Cl in 3S8N
Cl in 3S8L
Cl in 3S7X
Cl in 3S2Z
Cl in 3S7I
Cl in 3S7B
Cl in 3S7E
Cl in 3S68
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy