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Zinc in PDB 1jaq: Complex of 1-Hydroxylamine-2-Isobutylmalonyl-Ala-Gly-NH2 with the Catalytic Domain of Matrix Metallo Proteinase-8 (MET80 Form)

Enzymatic activity of Complex of 1-Hydroxylamine-2-Isobutylmalonyl-Ala-Gly-NH2 with the Catalytic Domain of Matrix Metallo Proteinase-8 (MET80 Form)

All present enzymatic activity of Complex of 1-Hydroxylamine-2-Isobutylmalonyl-Ala-Gly-NH2 with the Catalytic Domain of Matrix Metallo Proteinase-8 (MET80 Form):
3.4.24.34;

Protein crystallography data

The structure of Complex of 1-Hydroxylamine-2-Isobutylmalonyl-Ala-Gly-NH2 with the Catalytic Domain of Matrix Metallo Proteinase-8 (MET80 Form), PDB code: 1jaq was solved by F.Grams, P.Reinemer, J.C.Powers, T.Kleine, M.Piper, H.Tschesche, R.Huber, W.Bode, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 8.00 / 2.40
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 33.130, 69.370, 72.310, 90.00, 90.00, 90.00
R / Rfree (%) 19.8 / n/a

Other elements in 1jaq:

The structure of Complex of 1-Hydroxylamine-2-Isobutylmalonyl-Ala-Gly-NH2 with the Catalytic Domain of Matrix Metallo Proteinase-8 (MET80 Form) also contains other interesting chemical elements:

Calcium (Ca) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Complex of 1-Hydroxylamine-2-Isobutylmalonyl-Ala-Gly-NH2 with the Catalytic Domain of Matrix Metallo Proteinase-8 (MET80 Form) (pdb code 1jaq). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Complex of 1-Hydroxylamine-2-Isobutylmalonyl-Ala-Gly-NH2 with the Catalytic Domain of Matrix Metallo Proteinase-8 (MET80 Form), PDB code: 1jaq:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 1jaq

Go back to Zinc Binding Sites List in 1jaq
Zinc binding site 1 out of 2 in the Complex of 1-Hydroxylamine-2-Isobutylmalonyl-Ala-Gly-NH2 with the Catalytic Domain of Matrix Metallo Proteinase-8 (MET80 Form)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Complex of 1-Hydroxylamine-2-Isobutylmalonyl-Ala-Gly-NH2 with the Catalytic Domain of Matrix Metallo Proteinase-8 (MET80 Form) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn998

b:10.6
occ:1.00
 OD2 A:ASP149 1.8 7.9 1.0
NE2 A:HIS147 2.0 10.1 1.0
NE2 A:HIS162 2.2 9.3 1.0
ND1 A:HIS175 2.3 11.8 1.0
CD2 A:HIS147 2.7 9.8 1.0
CG A:ASP149 2.8 10.6 1.0
CE1 A:HIS162 3.0 8.9 1.0
CE1 A:HIS147 3.1 9.4 1.0
CG A:HIS175 3.2 11.4 1.0
OD1 A:ASP149 3.2 11.2 1.0
CE1 A:HIS175 3.3 10.1 1.0
CD2 A:HIS162 3.4 10.0 1.0
CB A:HIS175 3.4 10.9 1.0
CZ A:PHE164 3.9 7.9 1.0
CG A:HIS147 4.0 8.0 1.0
ND1 A:HIS147 4.1 8.9 1.0
CB A:ASP149 4.1 13.1 1.0
ND1 A:HIS162 4.2 12.3 1.0
O A:SER151 4.3 12.9 1.0
CE1 A:PHE164 4.3 6.3 1.0
CD2 A:HIS175 4.4 13.3 1.0
CG A:HIS162 4.4 7.5 1.0
NE2 A:HIS175 4.4 11.6 1.0
H2 A:HOH1024 4.6 15.0 1.0
CZ A:PHE153 4.7 18.4 1.0
CB A:SER151 4.7 17.7 1.0
O A:HOH1024 4.8 17.3 1.0
CE2 A:PHE153 4.8 18.5 1.0
CA A:HIS175 4.9 9.9 1.0
H A:HIS175 5.0 15.0 1.0

Zinc binding site 2 out of 2 in 1jaq

Go back to Zinc Binding Sites List in 1jaq
Zinc binding site 2 out of 2 in the Complex of 1-Hydroxylamine-2-Isobutylmalonyl-Ala-Gly-NH2 with the Catalytic Domain of Matrix Metallo Proteinase-8 (MET80 Form)


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Complex of 1-Hydroxylamine-2-Isobutylmalonyl-Ala-Gly-NH2 with the Catalytic Domain of Matrix Metallo Proteinase-8 (MET80 Form) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn999

b:10.0
occ:1.00
 NE2 A:HIS197 1.9 3.6 1.0
NE2 A:HIS207 2.1 9.4 1.0
OH A:01S1 2.1 14.6 1.0
NE2 A:HIS201 2.3 7.6 1.0
O1 A:01S1 2.4 14.5 1.0
HOH A:01S1 2.7 15.0 1.0
CE1 A:HIS207 2.8 9.5 1.0
CE1 A:HIS197 2.9 4.3 1.0
CD2 A:HIS197 2.9 6.5 1.0
N A:01S1 3.0 13.6 1.0
C1 A:01S1 3.1 13.8 1.0
CD2 A:HIS201 3.1 7.1 1.0
CD2 A:HIS207 3.1 9.3 1.0
CE1 A:HIS201 3.4 6.6 1.0
H2 A:HOH1076 3.7 15.0 1.0
H1 A:HOH1076 3.8 15.0 1.0
HN A:01S1 4.0 15.0 1.0
ND1 A:HIS197 4.0 3.7 1.0
H1 A:01S1 4.0 15.0 1.0
ND1 A:HIS207 4.0 10.7 1.0
CG A:HIS197 4.0 2.8 1.0
CG A:HIS207 4.2 10.3 1.0
OE2 A:GLU198 4.2 6.6 1.0
HN2 A:01S1 4.3 15.0 1.0
O A:HOH1076 4.3 2.0 1.0
CG A:HIS201 4.3 6.8 1.0
ND1 A:HIS201 4.4 6.8 1.0
H A:01S1 4.5 15.0 1.0
CA A:01S1 4.6 12.1 1.0
OE1 A:GLU198 4.8 4.0 1.0
HD1 A:HIS207 4.8 15.0 1.0
N2 A:01S1 4.8 14.3 1.0
HD1 A:HIS197 4.9 15.0 1.0
CD A:GLU198 4.9 4.7 1.0

Reference:

F.Grams, P.Reinemer, J.C.Powers, T.Kleine, M.Pieper, H.Tschesche, R.Huber, W.Bode. X-Ray Structures of Human Neutrophil Collagenase Complexed with Peptide Hydroxamate and Peptide Thiol Inhibitors. Implications For Substrate Binding and Rational Drug Design. Eur.J.Biochem. V. 228 830 1995.
ISSN: ISSN 0014-2956
PubMed: 7737183
DOI: 10.1111/J.1432-1033.1995.TB20329.X
Page generated: Sun Oct 13 03:28:24 2024

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