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Chlorine in PDB 2w0d: Does A Fast Nuclear Magnetic Resonance Spectroscopy- and X-Ray Crystallography Hybrid Approach Provide Reliable Structural Information of Ligand-Protein Complexes? A Case Study of Metalloproteinases.

Enzymatic activity of Does A Fast Nuclear Magnetic Resonance Spectroscopy- and X-Ray Crystallography Hybrid Approach Provide Reliable Structural Information of Ligand-Protein Complexes? A Case Study of Metalloproteinases.

All present enzymatic activity of Does A Fast Nuclear Magnetic Resonance Spectroscopy- and X-Ray Crystallography Hybrid Approach Provide Reliable Structural Information of Ligand-Protein Complexes? A Case Study of Metalloproteinases.:
3.4.24.65;

Protein crystallography data

The structure of Does A Fast Nuclear Magnetic Resonance Spectroscopy- and X-Ray Crystallography Hybrid Approach Provide Reliable Structural Information of Ligand-Protein Complexes? A Case Study of Metalloproteinases., PDB code: 2w0d was solved by J.Isaksson, S.Nystrom, D.J.Derbyshire, H.Wallberg, T.Agback, H.Kovacs, I.Bertini, I.C.Felli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 33.71 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 38.160, 99.939, 79.423, 90.00, 96.59, 90.00
R / Rfree (%) 17.9 / 23.7

Other elements in 2w0d:

The structure of Does A Fast Nuclear Magnetic Resonance Spectroscopy- and X-Ray Crystallography Hybrid Approach Provide Reliable Structural Information of Ligand-Protein Complexes? A Case Study of Metalloproteinases. also contains other interesting chemical elements:

Zinc (Zn) 10 atoms
Calcium (Ca) 12 atoms
Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Does A Fast Nuclear Magnetic Resonance Spectroscopy- and X-Ray Crystallography Hybrid Approach Provide Reliable Structural Information of Ligand-Protein Complexes? A Case Study of Metalloproteinases. (pdb code 2w0d). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Does A Fast Nuclear Magnetic Resonance Spectroscopy- and X-Ray Crystallography Hybrid Approach Provide Reliable Structural Information of Ligand-Protein Complexes? A Case Study of Metalloproteinases., PDB code: 2w0d:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 2w0d

Go back to Chlorine Binding Sites List in 2w0d
Chlorine binding site 1 out of 2 in the Does A Fast Nuclear Magnetic Resonance Spectroscopy- and X-Ray Crystallography Hybrid Approach Provide Reliable Structural Information of Ligand-Protein Complexes? A Case Study of Metalloproteinases.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Does A Fast Nuclear Magnetic Resonance Spectroscopy- and X-Ray Crystallography Hybrid Approach Provide Reliable Structural Information of Ligand-Protein Complexes? A Case Study of Metalloproteinases. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1271

b:2.0
occ:1.00
 N C:PHE171 3.1 4.6 1.0
O C:HOH2060 3.2 2.0 1.0
N C:GLY169 3.4 4.8 1.0
CA C:PHE171 3.5 4.7 1.0
N C:ASP170 3.7 4.2 1.0
N C:HIS168 3.8 4.9 1.0
CB C:ALA167 3.8 5.2 1.0
CA C:GLY169 3.8 4.8 1.0
C C:GLY169 4.0 4.8 1.0
CD1 C:PHE171 4.0 6.4 1.0
CA C:ALA167 4.2 4.9 1.0
C C:ALA167 4.3 4.9 1.0
C C:ASP170 4.3 4.4 1.0
C C:PHE171 4.4 5.0 1.0
C C:HIS168 4.5 5.0 1.0
N C:HIS172 4.5 4.6 1.0
CA C:ASP170 4.6 4.3 1.0
CB C:PHE171 4.7 5.4 1.0
CA C:HIS168 4.7 4.8 1.0
CG C:PHE171 4.8 5.9 1.0
CE1 C:PHE171 4.8 6.6 1.0
O C:GLY169 4.8 4.9 1.0
OD2 C:ASP170 4.8 2.9 1.0

Chlorine binding site 2 out of 2 in 2w0d

Go back to Chlorine Binding Sites List in 2w0d
Chlorine binding site 2 out of 2 in the Does A Fast Nuclear Magnetic Resonance Spectroscopy- and X-Ray Crystallography Hybrid Approach Provide Reliable Structural Information of Ligand-Protein Complexes? A Case Study of Metalloproteinases.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Does A Fast Nuclear Magnetic Resonance Spectroscopy- and X-Ray Crystallography Hybrid Approach Provide Reliable Structural Information of Ligand-Protein Complexes? A Case Study of Metalloproteinases. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1269

b:2.0
occ:1.00
 O D:HOH2116 3.2 11.2 1.0
N D:GLY208 3.3 5.5 1.0
N D:HIS206 3.3 4.9 1.0
CB D:HIS206 3.5 4.8 1.0
C D:HIS206 3.5 5.0 1.0
CA D:HIS206 3.6 5.2 1.0
CB D:THR204 3.6 4.8 1.0
N D:SER207 3.7 5.3 1.0
CA D:GLY208 3.8 5.8 1.0
OG1 D:THR204 4.0 4.0 1.0
O D:HIS206 4.0 4.7 1.0
OG1 D:THR205 4.1 4.8 1.0
CG2 D:THR204 4.2 3.3 1.0
N D:THR205 4.2 4.4 1.0
C D:SER207 4.3 5.9 1.0
C D:THR205 4.5 4.9 1.0
CA D:SER207 4.6 5.5 1.0
CG D:HIS206 4.6 5.7 1.0
CA D:THR204 4.7 4.7 1.0
C D:THR204 4.7 4.8 1.0
CA D:THR205 4.8 4.5 1.0
CD2 D:HIS206 4.8 7.1 1.0
C D:GLY208 5.0 6.1 1.0

Reference:

J.Isaksson, S.Nystrom, D.J.Derbyshire, H.Wallberg, T.Agback, H.Kovacs, I.Bertini, I.C.Felli. Does A Fast Nuclear Magnetic Resonance Spectroscopy- and X-Ray Crystallography Hybrid Approach Provide Reliable Structural Information of Ligand-Protein Complexes? A Case Study of Metalloproteinases. J.Med.Chem. V. 52 1712 2009.
ISSN: ISSN 0022-2623
PubMed: 19239231
DOI: 10.1021/JM801388Q
Page generated: Sat Dec 12 09:22:06 2020

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