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Chlorine in PDB 3tpp: Crystal Structure of BACE1 Complexed with An Inhibitor

Enzymatic activity of Crystal Structure of BACE1 Complexed with An Inhibitor

All present enzymatic activity of Crystal Structure of BACE1 Complexed with An Inhibitor:
3.4.23.46;

Protein crystallography data

The structure of Crystal Structure of BACE1 Complexed with An Inhibitor, PDB code: 3tpp was solved by Y.C.Xu, M.J.Li, H.Greenblatt, T.T.Chen, I.Silman, J.L.Sussman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 43.17 / 1.60
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 104.548, 128.202, 76.535, 90.00, 90.00, 90.00
R / Rfree (%) 15.4 / 18

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of BACE1 Complexed with An Inhibitor (pdb code 3tpp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of BACE1 Complexed with An Inhibitor, PDB code: 3tpp:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 3tpp

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Chlorine binding site 1 out of 8 in the Crystal Structure of BACE1 Complexed with An 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 BACE1 Complexed with An Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl394

b:7.5
occ:0.75
 O A:HOH524 3.1 15.8 1.0
N A:ASN92 3.2 7.5 1.0
O A:HOH636 3.3 18.8 1.0
CA A:PRO91 3.4 8.8 1.0
CB A:PRO91 3.7 10.4 1.0
C A:PRO91 3.8 8.2 1.0
CE A:MET2 4.1 10.3 1.0
CB A:ASN92 4.3 7.1 1.0
CA A:ASN92 4.3 5.9 1.0
NE2 A:HIS145 4.6 9.1 0.5
N A:PRO91 4.7 7.4 1.0
CG2 A:VAL146 4.8 13.1 1.0
CE1 A:HIS145 4.8 6.3 0.5
C A:ASN92 4.9 9.6 1.0

Chlorine binding site 2 out of 8 in 3tpp

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Chlorine binding site 2 out of 8 in the Crystal Structure of BACE1 Complexed with An 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 BACE1 Complexed with An Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl395

b:37.3
occ:1.00
 O A:HOH613 3.0 31.4 1.0
N A:LEU377 3.0 13.1 1.0
CG A:LEU377 3.7 20.1 1.0
CB A:LEU377 3.7 18.8 1.0
CA A:THR376 3.8 10.1 1.0
C A:THR376 3.9 9.0 1.0
CA A:LEU377 4.0 14.7 1.0
O A:VAL375 4.2 16.3 1.0
CD1 A:LEU377 4.2 22.7 1.0
O A:LEU377 4.4 16.2 1.0
CG2 A:THR376 4.5 15.8 1.0
C A:LEU377 4.7 15.4 1.0
N A:THR376 4.7 11.8 1.0
O A:HOH582 4.8 29.5 1.0
CB A:THR376 4.8 14.5 1.0
C A:VAL375 4.8 15.2 1.0
CD2 A:LEU377 4.9 19.1 1.0

Chlorine binding site 3 out of 8 in 3tpp

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Chlorine binding site 3 out of 8 in the Crystal Structure of BACE1 Complexed with An 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 BACE1 Complexed with An Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl396

b:20.4
occ:1.00
 O A:HOH672 2.6 23.2 1.0
O A:HOH531 3.2 15.6 0.5
N A:THR94 3.3 7.3 1.0
O A:THR94 3.5 10.2 1.0
CB A:VAL93 3.5 8.3 1.0
CA A:VAL93 3.6 7.2 1.0
O A:HOH656 3.6 25.9 1.0
C A:VAL93 3.9 8.4 1.0
O A:HOH635 4.0 19.3 1.0
CG1 A:VAL93 4.0 10.1 1.0
C A:THR94 4.3 8.3 1.0
CG2 A:THR144 4.4 10.2 1.0
CA A:THR94 4.4 6.0 1.0
CB A:THR94 4.8 8.5 1.0
CG2 A:VAL93 4.9 13.1 1.0
O A:ASN92 4.9 9.0 1.0
N A:VAL93 4.9 8.3 1.0

Chlorine binding site 4 out of 8 in 3tpp

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Chlorine binding site 4 out of 8 in the Crystal Structure of BACE1 Complexed with An 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 BACE1 Complexed with An Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl397

b:45.7
occ:1.00
 N2 A:URE402 3.4 12.6 1.0
N1 A:URE402 3.6 12.2 1.0
O A:HOH585 4.0 26.9 1.0
C A:URE402 4.0 12.1 1.0
O A:HOH590 4.4 28.7 1.0

Chlorine binding site 5 out of 8 in 3tpp

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Chlorine binding site 5 out of 8 in the Crystal Structure of BACE1 Complexed with An 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 BACE1 Complexed with An Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl398

b:30.1
occ:1.00
 O A:HOH679 3.2 31.1 1.0
N A:ILE179 3.3 11.9 1.0
CA A:GLY178 3.6 13.5 1.0
O A:HOH680 3.7 29.7 1.0
O A:ILE179 3.8 21.4 1.0
C A:GLY178 3.9 11.9 1.0
CE1 A:PHE-1 4.0 17.1 1.0
CB A:ILE179 4.0 14.0 1.0
CA A:ILE179 4.2 10.7 1.0
C A:ILE179 4.5 16.7 1.0
CZ A:PHE-1 4.5 17.4 1.0
CG1 A:ILE179 4.6 14.5 1.0
O A:GLY177 4.9 13.9 1.0
CD1 A:PHE-1 4.9 15.1 1.0
CD1 A:ILE179 4.9 19.5 1.0
N A:GLY178 5.0 10.9 1.0

Chlorine binding site 6 out of 8 in 3tpp

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Chlorine binding site 6 out of 8 in the Crystal Structure of BACE1 Complexed with An 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 BACE1 Complexed with An Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl399

b:44.8
occ:1.00
 N A:GLY74 3.1 13.6 1.0
CD A:LYS107 3.9 32.5 1.0
CA A:GLY74 3.9 12.0 1.0
CA A:GLN73 4.0 12.8 1.0
C A:GLN73 4.0 13.1 1.0
CB A:LYS107 4.3 16.5 1.0
O A:THR72 4.3 15.5 1.0
CG A:LYS107 4.8 22.0 1.0
CG A:GLN73 4.8 16.6 1.0
C A:GLY74 4.9 11.5 1.0
CB A:GLN73 4.9 12.4 1.0
N A:GLN73 5.0 11.0 1.0

Chlorine binding site 7 out of 8 in 3tpp

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Chlorine binding site 7 out of 8 in the Crystal Structure of BACE1 Complexed with An 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 BACE1 Complexed with An Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl400

b:31.9
occ:1.00
 OG1 A:THR82 3.0 8.9 1.0
CD A:ARG61 3.6 11.4 1.0
NH1 A:ARG61 3.7 17.1 1.0
CG2 A:THR82 3.7 10.2 1.0
CB A:THR82 3.9 7.2 1.0
CD A:ARG96 4.0 10.3 1.0
CB A:ARG61 4.4 7.3 1.0
NE A:ARG61 4.6 14.6 1.0
CZ A:ARG61 4.6 14.6 1.0
CG A:ARG61 4.7 7.6 1.0
NH1 A:ARG96 4.7 8.5 1.0
CG A:ARG96 4.9 6.7 1.0
NE A:ARG96 4.9 10.1 1.0

Chlorine binding site 8 out of 8 in 3tpp

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Chlorine binding site 8 out of 8 in the Crystal Structure of BACE1 Complexed with An 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 BACE1 Complexed with An Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:45.6
occ:1.00
 O A:HOH470 3.3 12.6 1.0
O A:HOH628 3.6 33.3 1.0
C23 A:5HA999 4.0 10.3 1.0
O A:HOH650 4.1 26.1 1.0
O5 A:5HA999 4.2 9.9 1.0
C16 A:5HA999 4.4 12.7 1.0
S1 A:5HA999 4.6 9.3 1.0
OG A:SER325 4.7 10.6 1.0
O A:HOH569 4.9 32.2 1.0
CB A:SER325 4.9 10.2 1.0
N3 A:5HA999 5.0 8.7 1.0

Reference:

Y.C.Xu, M.J.Li, H.Greenblatt, W.Y.Chen, A.Paz, O.Dym, Y.Peleg, T.T.Chen, X.Shen, J.H.He, H.L.Jiang, I.Silman, J.L.Sussman. Flexibility of the Flap in the Active Site of BACE1 As Revealed By Crystal Structures and Molecular Dynamics Simulations Acta Crystallogr.,Sect.D V. 68 13 2012.
ISSN: ISSN 0907-4449
PubMed: 22194329
DOI: 10.1107/S0907444911047251
Page generated: Sun Jul 21 05:29:07 2024

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