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Zinc in PDB 1caq: X-Ray Structure of Human Stromelysin Catalytic Domain Complexes with Non-Peptide Inhibitors: Implication For Inhibitor Selectivity

Enzymatic activity of X-Ray Structure of Human Stromelysin Catalytic Domain Complexes with Non-Peptide Inhibitors: Implication For Inhibitor Selectivity

All present enzymatic activity of X-Ray Structure of Human Stromelysin Catalytic Domain Complexes with Non-Peptide Inhibitors: Implication For Inhibitor Selectivity:
3.4.24.17;

Protein crystallography data

The structure of X-Ray Structure of Human Stromelysin Catalytic Domain Complexes with Non-Peptide Inhibitors: Implication For Inhibitor Selectivity, PDB code: 1caq was solved by A.G.Pavlovsky, M.G.Williams, Q.-Z.Ye, D.F.Ortwine, C.F.Purchase Ii, A.D.White, V.Dhanaraj, B.D.Roth, L.L.Johnson, D.Hupe, C.Humblet, T.L.Blundell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 8.00 / 1.80
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 69.000, 69.000, 77.800, 90.00, 90.00, 90.00
R / Rfree (%) 19.3 / 22.5

Other elements in 1caq:

The structure of X-Ray Structure of Human Stromelysin Catalytic Domain Complexes with Non-Peptide Inhibitors: Implication For Inhibitor Selectivity also contains other interesting chemical elements:

Calcium (Ca) 3 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the X-Ray Structure of Human Stromelysin Catalytic Domain Complexes with Non-Peptide Inhibitors: Implication For Inhibitor Selectivity (pdb code 1caq). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the X-Ray Structure of Human Stromelysin Catalytic Domain Complexes with Non-Peptide Inhibitors: Implication For Inhibitor Selectivity, PDB code: 1caq:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 1caq

Go back to Zinc Binding Sites List in 1caq
Zinc binding site 1 out of 2 in the X-Ray Structure of Human Stromelysin Catalytic Domain Complexes with Non-Peptide Inhibitors: Implication For Inhibitor Selectivity


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of X-Ray Structure of Human Stromelysin Catalytic Domain Complexes with Non-Peptide Inhibitors: Implication For Inhibitor Selectivity within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn301

b:14.9
occ:1.00
O4 A:DPS502 2.0 12.3 1.0
NE2 A:HIS201 2.2 10.5 1.0
NE2 A:HIS205 2.2 15.5 1.0
NE2 A:HIS211 2.2 13.2 1.0
C9 A:DPS502 2.7 12.8 1.0
O3 A:DPS502 2.8 11.6 1.0
CD2 A:HIS201 3.0 11.6 1.0
CE1 A:HIS205 3.1 12.8 1.0
CE1 A:HIS211 3.2 14.8 1.0
CE1 A:HIS201 3.2 9.3 1.0
CD2 A:HIS205 3.2 13.1 1.0
CD2 A:HIS211 3.2 15.4 1.0
C8 A:DPS502 4.2 14.4 1.0
C25 A:DPS502 4.2 20.1 1.0
CG A:HIS201 4.2 11.1 1.0
ND1 A:HIS201 4.3 11.6 1.0
C24 A:DPS502 4.3 20.2 1.0
ND1 A:HIS205 4.3 11.8 1.0
CG A:HIS205 4.3 11.7 1.0
ND1 A:HIS211 4.4 15.9 1.0
CG A:HIS211 4.4 14.4 1.0
O A:HOH566 4.4 43.3 1.0
C5 A:DPS502 4.6 13.5 1.0
C26 A:DPS502 4.6 21.5 1.0
C28 A:DPS502 4.6 19.4 1.0
CE A:MET219 4.7 9.5 1.0
C23 A:DPS502 4.7 20.8 1.0
C6 A:DPS502 4.8 13.8 1.0
OE2 A:GLU202 4.9 13.7 1.0
C20 A:DPS502 5.0 15.8 1.0
C4 A:DPS502 5.0 13.9 1.0

Zinc binding site 2 out of 2 in 1caq

Go back to Zinc Binding Sites List in 1caq
Zinc binding site 2 out of 2 in the X-Ray Structure of Human Stromelysin Catalytic Domain Complexes with Non-Peptide Inhibitors: Implication For Inhibitor Selectivity


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of X-Ray Structure of Human Stromelysin Catalytic Domain Complexes with Non-Peptide Inhibitors: Implication For Inhibitor Selectivity within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn302

b:14.6
occ:1.00
NE2 A:HIS151 2.1 9.6 1.0
OD2 A:ASP153 2.1 11.9 1.0
NE2 A:HIS166 2.1 10.1 1.0
ND1 A:HIS179 2.2 11.9 1.0
CG A:ASP153 3.0 11.7 1.0
CD2 A:HIS151 3.1 10.1 1.0
CE1 A:HIS166 3.1 9.2 1.0
CD2 A:HIS166 3.1 9.2 1.0
OD1 A:ASP153 3.1 11.2 1.0
CE1 A:HIS179 3.1 12.9 1.0
CE1 A:HIS151 3.2 9.6 1.0
CG A:HIS179 3.2 11.9 1.0
CB A:HIS179 3.6 9.7 1.0
OH A:TYR168 4.0 13.4 1.0
CG A:HIS151 4.2 10.7 1.0
ND1 A:HIS166 4.2 11.6 1.0
ND1 A:HIS151 4.3 9.6 1.0
CG A:HIS166 4.3 8.5 1.0
O A:TYR155 4.3 17.0 1.0
NE2 A:HIS179 4.3 13.3 1.0
CB A:ASP153 4.3 12.2 1.0
CE1 A:TYR168 4.3 12.0 1.0
CD2 A:HIS179 4.3 13.8 1.0
CZ A:PHE157 4.6 10.4 1.0
CZ A:TYR168 4.7 12.7 1.0
CE2 A:PHE157 4.7 8.6 1.0

Reference:

A.G.Pavlovsky, M.G.Williams, Q.Z.Ye, D.F.Ortwine, C.F.Purchase Ii, A.D.White, V.Dhanaraj, B.D.Roth, L.L.Johnson, D.Hupe, C.Humblet, T.L.Blundell. X-Ray Structure of Human Stromelysin Catalytic Domain Complexed with Nonpeptide Inhibitors: Implications For Inhibitor Selectivity. Protein Sci. V. 8 1455 1999.
ISSN: ISSN 0961-8368
PubMed: 10422833
Page generated: Sat Oct 12 23:01:41 2024

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