Atomistry » Zinc » PDB 2hap-2hqh » 2hh5
Atomistry »
  Zinc »
    PDB 2hap-2hqh »
      2hh5 »

Zinc in PDB 2hh5: Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide

Enzymatic activity of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide

All present enzymatic activity of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide:
3.4.22.27;

Protein crystallography data

The structure of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide, PDB code: 2hh5 was solved by G.Spraggon, M.Hornsby, S.A.Lesley, D.C.Tully, J.L.Harris, D.S.Karenewsky, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.20 / 1.80
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 109.542, 109.542, 98.529, 90.00, 90.00, 120.00
R / Rfree (%) 17.3 / 22

Other elements in 2hh5:

The structure of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide also contains other interesting chemical elements:

Fluorine (F) 12 atoms
Chlorine (Cl) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide (pdb code 2hh5). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 6 binding sites of Zinc where determined in the Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide, PDB code: 2hh5:
Jump to Zinc binding site number: 1; 2; 3; 4; 5; 6;

Zinc binding site 1 out of 6 in 2hh5

Go back to Zinc Binding Sites List in 2hh5
Zinc binding site 1 out of 6 in the Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn601

b:21.5
occ:1.00
 ND1 B:HIS164 2.0 19.2 1.0
N1 B:GNQ501 2.1 20.9 1.0
CL B:CL801 2.2 24.4 1.0
SG B:CYS25 2.3 20.4 1.0
C8 B:GNQ501 2.9 21.4 1.0
CE1 B:HIS164 2.9 21.5 1.0
C7 B:GNQ501 2.9 18.6 1.0
CB B:CYS25 3.0 21.1 1.0
CG B:HIS164 3.1 19.5 1.0
C9 B:GNQ501 3.3 22.5 1.0
C4 B:GNQ501 3.3 17.0 1.0
CB B:HIS164 3.6 20.6 1.0
CA B:HIS164 3.7 20.3 1.0
N2 B:GNQ501 3.7 21.9 1.0
C6 B:GNQ501 4.0 17.4 1.0
NE2 B:HIS164 4.0 19.7 1.0
O B:ASN163 4.1 20.5 1.0
CD2 B:HIS164 4.2 20.3 1.0
N B:GLY165 4.3 19.2 1.0
CA B:CYS25 4.4 20.1 1.0
C B:GNQ501 4.5 23.0 1.0
C B:HIS164 4.5 21.0 1.0
C3 B:GNQ501 4.6 21.5 1.0
N B:CYS25 4.6 20.4 1.0
C10 B:GNQ501 4.7 20.5 1.0
NE2 B:GLN19 4.7 23.3 1.0
N B:HIS164 4.7 19.5 1.0
O B:GNQ501 4.8 22.6 1.0
C B:ASN163 4.8 19.1 1.0
CZ2 B:TRP186 4.9 22.7 1.0
OE1 B:GLN19 4.9 23.3 1.0
NE1 B:TRP186 4.9 21.5 1.0

Zinc binding site 2 out of 6 in 2hh5

Go back to Zinc Binding Sites List in 2hh5
Zinc binding site 2 out of 6 in the Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn602

b:30.8
occ:1.00
 NE2 B:HIS142 1.9 23.1 1.0
OD2 B:ASP139 2.0 29.0 1.0
O B:HOH882 2.1 31.4 1.0
O B:HOH933 2.2 22.1 1.0
CG B:ASP139 2.6 24.4 1.0
OD1 B:ASP139 2.6 22.0 1.0
CE1 B:HIS142 2.8 27.3 1.0
CD2 B:HIS142 3.0 23.0 1.0
ND1 B:HIS142 3.9 20.8 1.0
O B:SER157 4.0 28.3 1.0
CB B:ASP139 4.0 23.2 1.0
OG1 B:THR159 4.0 32.9 1.0
CG B:HIS142 4.0 22.6 1.0
N B:THR159 4.1 27.9 1.0
CA B:CYS158 4.3 26.9 1.0
O B:ARG141 4.3 23.8 1.0
NH1 A:ARG141 4.4 24.6 1.0
C B:CYS158 4.6 27.9 1.0
CB B:ARG141 4.6 21.6 1.0
C B:SER157 4.8 26.8 1.0
C B:ARG141 4.8 22.1 1.0
CG2 B:THR159 4.8 30.2 1.0
N B:ARG141 4.8 22.4 1.0
CB B:THR159 4.8 31.0 1.0
SG B:CYS158 4.9 25.1 1.0
N B:CYS158 4.9 27.7 1.0
CA B:ARG141 5.0 22.1 1.0

Zinc binding site 3 out of 6 in 2hh5

Go back to Zinc Binding Sites List in 2hh5
Zinc binding site 3 out of 6 in the Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn603

b:34.0
occ:1.00
 OE2 B:GLU193 2.0 28.7 1.0
OE2 B:GLU15 2.0 29.3 1.0
ND1 B:HIS188 2.1 29.0 1.0
CD B:GLU15 2.8 27.7 1.0
CD B:GLU193 2.9 30.5 1.0
CG B:HIS188 3.0 28.4 1.0
OE1 B:GLU15 3.0 23.5 1.0
CB B:HIS188 3.1 25.9 1.0
OE1 B:GLU193 3.1 32.4 1.0
CE1 B:HIS188 3.2 35.0 1.0
O B:HOH836 4.0 37.5 1.0
O B:HOH817 4.1 27.8 1.0
CD2 B:HIS188 4.1 32.7 1.0
NE2 B:HIS188 4.2 31.2 1.0
CG B:GLU193 4.3 28.7 1.0
CG B:GLU15 4.3 26.5 1.0
CA B:HIS188 4.7 24.0 1.0

Zinc binding site 4 out of 6 in 2hh5

Go back to Zinc Binding Sites List in 2hh5
Zinc binding site 4 out of 6 in the Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn701

b:22.8
occ:1.00
 ND1 A:HIS164 2.0 22.9 1.0
N1 A:GNQ401 2.1 21.2 1.0
SG A:CYS25 2.2 23.6 1.0
CL A:CL802 2.3 24.8 1.0
CE1 A:HIS164 2.9 21.5 1.0
C8 A:GNQ401 2.9 23.1 1.0
C7 A:GNQ401 2.9 23.9 1.0
CB A:CYS25 3.0 24.8 1.0
CG A:HIS164 3.1 20.6 1.0
C9 A:GNQ401 3.2 23.8 1.0
C4 A:GNQ401 3.4 20.6 1.0
CB A:HIS164 3.6 20.6 1.0
CA A:HIS164 3.6 21.8 1.0
N2 A:GNQ401 3.7 23.6 1.0
C6 A:GNQ401 4.0 22.1 1.0
NE2 A:HIS164 4.0 20.4 1.0
O A:ASN163 4.1 20.1 1.0
CD2 A:HIS164 4.2 20.3 1.0
N A:GLY165 4.2 21.0 1.0
CA A:CYS25 4.4 25.6 1.0
C A:HIS164 4.4 21.5 1.0
C A:GNQ401 4.4 22.8 1.0
N A:CYS25 4.6 25.0 1.0
C10 A:GNQ401 4.6 23.5 1.0
C3 A:GNQ401 4.7 22.2 1.0
NE2 A:GLN19 4.7 25.1 1.0
N A:HIS164 4.7 20.8 1.0
O A:GNQ401 4.8 20.6 1.0
C A:ASN163 4.8 21.7 1.0
CZ2 A:TRP186 4.9 21.3 1.0
NE1 A:TRP186 5.0 23.8 1.0

Zinc binding site 5 out of 6 in 2hh5

Go back to Zinc Binding Sites List in 2hh5
Zinc binding site 5 out of 6 in the Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 5 of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn702

b:29.1
occ:1.00
 OD2 A:ASP139 1.9 25.7 1.0
NE2 A:HIS142 2.1 21.7 1.0
O A:HOH940 2.1 25.3 1.0
O A:HOH803 2.3 23.7 1.0
CG A:ASP139 2.6 23.2 1.0
OD1 A:ASP139 2.6 20.7 1.0
CD2 A:HIS142 3.0 20.2 1.0
CE1 A:HIS142 3.1 22.7 1.0
O A:SER157 3.9 27.9 1.0
CB A:ASP139 4.0 20.6 1.0
N A:THR159 4.1 26.3 1.0
ND1 A:HIS142 4.1 22.0 1.0
CA A:CYS158 4.1 25.9 1.0
CG A:HIS142 4.1 20.1 1.0
OG1 A:THR159 4.4 29.0 1.0
O A:ARG141 4.5 22.8 1.0
C A:CYS158 4.5 26.8 1.0
NH2 B:ARG141 4.5 32.2 1.0
C A:SER157 4.7 26.5 1.0
CG2 A:THR159 4.7 31.2 1.0
CB A:ARG141 4.7 22.6 1.0
N A:ARG141 4.8 20.2 1.0
N A:CYS158 4.8 26.6 1.0
C A:ARG141 4.8 20.8 1.0
SG A:CYS158 4.9 25.1 1.0
ND2 A:ASN163 4.9 18.5 1.0
CB A:THR159 5.0 27.1 1.0

Zinc binding site 6 out of 6 in 2hh5

Go back to Zinc Binding Sites List in 2hh5
Zinc binding site 6 out of 6 in the Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 6 of Crystal Structure of Cathepsin S in Complex with A Zinc Mediated Non-Covalent Arylaminoethyl Amide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn703

b:55.0
occ:1.00
 OD1 A:ASP3 1.9 46.6 1.0
O A:HOH926 2.4 36.8 1.0
O A:HOH864 2.4 34.6 1.0
CG A:ASP3 3.0 38.3 1.0
OD2 A:ASP3 3.4 40.6 1.0
O A:HOH850 3.8 35.9 1.0
O A:HOH885 3.8 32.7 1.0
OE2 A:GLU178 4.1 37.6 1.0
CB A:ASP3 4.2 34.9 1.0
O A:ASP3 4.7 34.3 1.0
CA A:ASP3 4.8 34.5 1.0

Reference:

D.C.Tully, H.Liu, A.K.Chatterjee, P.B.Alper, R.Epple, J.A.Williams, M.J.Roberts, D.H.Woodmansee, B.T.Masick, C.Tumanut, J.Li, G.Spraggon, M.Hornsby, J.Chang, T.Tuntland, T.Hollenbeck, P.Gordon, J.L.Harris, D.S.Karanewsky. Synthesis and Sar of Arylaminoethyl Amides As Noncovalent Inhibitors of Cathepsin S: P3 Cyclic Ethers. Bioorg.Med.Chem.Lett. V. 16 5112 2006.
ISSN: ISSN 0960-894X
PubMed: 16876402
DOI: 10.1016/J.BMCL.2006.07.033
Page generated: Thu Oct 17 00:39:09 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy