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Zinc in PDB 2jew: Crystal Structure of ((2S)-5-Amino-2-((1-N-Propyl-1H-Imidazol-4-Yl) Methyl)Pentanoic Acid) UK396,082 A Tafia Inhibitor, Bound to Activated Porcine Pancreatic Carboxypeptidaseb

Enzymatic activity of Crystal Structure of ((2S)-5-Amino-2-((1-N-Propyl-1H-Imidazol-4-Yl) Methyl)Pentanoic Acid) UK396,082 A Tafia Inhibitor, Bound to Activated Porcine Pancreatic Carboxypeptidaseb

All present enzymatic activity of Crystal Structure of ((2S)-5-Amino-2-((1-N-Propyl-1H-Imidazol-4-Yl) Methyl)Pentanoic Acid) UK396,082 A Tafia Inhibitor, Bound to Activated Porcine Pancreatic Carboxypeptidaseb:
3.4.17.2;

Protein crystallography data

The structure of Crystal Structure of ((2S)-5-Amino-2-((1-N-Propyl-1H-Imidazol-4-Yl) Methyl)Pentanoic Acid) UK396,082 A Tafia Inhibitor, Bound to Activated Porcine Pancreatic Carboxypeptidaseb, PDB code: 2jew was solved by D.G.Brown, R.S.Moore, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.00 / 1.40
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 84.090, 84.090, 92.820, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 21

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of ((2S)-5-Amino-2-((1-N-Propyl-1H-Imidazol-4-Yl) Methyl)Pentanoic Acid) UK396,082 A Tafia Inhibitor, Bound to Activated Porcine Pancreatic Carboxypeptidaseb (pdb code 2jew). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of ((2S)-5-Amino-2-((1-N-Propyl-1H-Imidazol-4-Yl) Methyl)Pentanoic Acid) UK396,082 A Tafia Inhibitor, Bound to Activated Porcine Pancreatic Carboxypeptidaseb, PDB code: 2jew:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 2jew

Go back to Zinc Binding Sites List in 2jew
Zinc binding site 1 out of 2 in the Crystal Structure of ((2S)-5-Amino-2-((1-N-Propyl-1H-Imidazol-4-Yl) Methyl)Pentanoic Acid) UK396,082 A Tafia Inhibitor, Bound to Activated Porcine Pancreatic Carboxypeptidaseb


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 ((2S)-5-Amino-2-((1-N-Propyl-1H-Imidazol-4-Yl) Methyl)Pentanoic Acid) UK396,082 A Tafia Inhibitor, Bound to Activated Porcine Pancreatic Carboxypeptidaseb within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1308

b:6.7
occ:1.00
 O A:HOH2302 2.1 7.6 1.0
OE2 A:GLU85 2.3 9.0 1.0
OE1 A:GLU291 2.3 9.6 1.0
OE2 A:GLU291 2.5 8.3 1.0
CD A:GLU291 2.8 6.9 1.0
CD A:GLU85 3.2 7.3 1.0
OE1 A:GLU85 3.3 8.9 1.0
NH1 A:ARG84 3.9 7.1 1.0
CG A:GLU291 4.2 7.1 1.0
NE1 A:TRP81 4.2 5.7 1.0
O A:HOH2297 4.3 18.2 1.0
O A:HOH2295 4.3 7.2 1.0
CG A:GLU85 4.5 7.2 1.0
CZ2 A:TRP81 4.9 6.7 1.0
CE2 A:TRP81 4.9 5.5 1.0

Zinc binding site 2 out of 2 in 2jew

Go back to Zinc Binding Sites List in 2jew
Zinc binding site 2 out of 2 in the Crystal Structure of ((2S)-5-Amino-2-((1-N-Propyl-1H-Imidazol-4-Yl) Methyl)Pentanoic Acid) UK396,082 A Tafia Inhibitor, Bound to Activated Porcine Pancreatic Carboxypeptidaseb


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 ((2S)-5-Amino-2-((1-N-Propyl-1H-Imidazol-4-Yl) Methyl)Pentanoic Acid) UK396,082 A Tafia Inhibitor, Bound to Activated Porcine Pancreatic Carboxypeptidaseb within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1309

b:5.9
occ:1.00
 N2 A:7201310 2.2 2.0 1.0
ND1 A:HIS69 2.3 7.0 1.0
OE1 A:GLU72 2.3 5.9 1.0
ND1 A:HIS196 2.4 11.1 1.0
OE2 A:GLU72 2.5 7.2 1.0
CD A:GLU72 2.8 7.9 1.0
CG A:7201310 3.1 7.7 1.0
CE1 A:HIS69 3.2 5.8 1.0
CG A:HIS69 3.2 4.5 1.0
CG2 A:7201310 3.2 6.4 1.0
CG A:HIS196 3.2 5.1 1.0
CB A:HIS196 3.4 7.8 1.0
CE1 A:HIS196 3.4 9.7 1.0
CB A:HIS69 3.5 6.5 1.0
CB2 A:7201310 3.6 6.9 1.0
O A:HOH2087 4.0 8.7 1.0
N1 A:7201310 4.2 8.1 1.0
O A:SER197 4.2 6.7 1.0
NE2 A:HIS69 4.2 5.7 1.0
CG A:GLU72 4.2 7.3 1.0
CD3 A:7201310 4.2 7.5 1.0
CD2 A:HIS69 4.3 6.8 1.0
CA A:HIS196 4.3 5.3 1.0
N A:SER197 4.4 6.4 1.0
CD2 A:HIS196 4.4 10.4 1.0
NH2 A:ARG127 4.4 8.9 1.0
NE2 A:HIS196 4.4 12.8 1.0
O A:HOH2089 4.6 7.9 1.0
OXT A:7201310 4.6 7.3 1.0
CA A:HIS69 4.8 5.5 1.0
O A:HOH2304 4.8 12.0 1.0
N A:HIS69 4.9 6.4 1.0
CA2 A:7201310 4.9 6.3 1.0
C A:7201310 4.9 7.7 1.0
CB A:GLU72 4.9 5.5 1.0
C A:HIS196 4.9 5.9 1.0

Reference:

M.E.Bunnage, J.Blagg, J.Steele, D.R.Owen, C.Allerton, A.B.Mcelroy, D.Miller, T.Ringer, K.Butcher, K.Beaumont, K.Evans, A.J.Gray, S.J.Holland, N.Feeder, R.S.Moore, D.G.Brown. Discovery of Potent & Selective Inhibitors of Activated Thrombin-Activatable Fibrinolysis Inhibitor For the Treatment of Thrombosis. J. Med. Chem. V. 50 6095 2007.
ISSN: ISSN 0022-2623
PubMed: 17990866
DOI: 10.1021/JM0702433
Page generated: Thu Oct 17 01:12:43 2024

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