Chlorine in PDB 1qni: Crystal Structure of Nitrous Oxide Reductase From Pseudomonas Nautica, at 2.4A Resolution

The structure of Crystal Structure of Nitrous Oxide Reductase From Pseudomonas Nautica, at 2.4A Resolution, PDB code: 1qni was solved by K.Brown, M.Tegoni, C.Cambillau, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.40
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	211.290, 211.290, 166.457, 90.00, 90.00, 120.00
R / Rfree (%)	22.8 / 26.1

The structure of Crystal Structure of Nitrous Oxide Reductase From Pseudomonas Nautica, at 2.4A Resolution also contains other interesting chemical elements:

Copper	(Cu)	36 atoms
Calcium	(Ca)	12 atoms

The binding sites of Chlorine atom in the Crystal Structure of Nitrous Oxide Reductase From Pseudomonas Nautica, at 2.4A Resolution (pdb code 1qni). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Nitrous Oxide Reductase From Pseudomonas Nautica, at 2.4A Resolution, PDB code: 1qni:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of Nitrous Oxide Reductase From Pseudomonas Nautica, at 2.4A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Nitrous Oxide Reductase From Pseudomonas Nautica, at 2.4A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl902 b:44.0 occ:1.00 ND1 A:HIS325 3.0 47.4 1.0 O A:HOH2120 3.2 31.9 1.0 ND2 A:ASN273 3.4 47.9 1.0 CE1 A:HIS325 3.4 47.0 1.0 N A:LEU272 3.4 48.8 1.0 NH1 A:ARG131 3.5 45.3 1.0 O A:HOH2217 3.5 50.3 1.0 NH2 A:ARG131 3.6 47.2 1.0 CA A:GLY271 3.6 47.0 1.0 CB A:ASN189 3.8 46.7 1.0 CG A:ASN189 3.9 44.7 1.0 ND2 A:ASN189 3.9 45.2 1.0 CZ A:ARG131 4.0 46.9 1.0 O A:LEU272 4.0 50.0 1.0 C A:GLY271 4.1 48.0 1.0 CG A:ASN273 4.2 48.9 1.0 CE1 A:HIS376 4.2 42.1 1.0 C A:LEU272 4.3 50.5 1.0 CG A:HIS325 4.3 48.1 1.0 OD1 A:ASN273 4.4 48.0 1.0 OD1 A:ASN189 4.4 44.4 1.0 CA A:LEU272 4.5 50.0 1.0 ND1 A:HIS376 4.6 42.4 1.0 NE2 A:HIS325 4.7 46.6 1.0 O A:HOH2122 4.8 43.0 1.0 N A:GLY271 4.9 46.1 1.0 O A:HOH2195 5.0 44.1 1.0 O A:HOH2253 5.0 47.8 1.0

Chlorine binding site 2 out of 6 in the Crystal Structure of Nitrous Oxide Reductase From Pseudomonas Nautica, at 2.4A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Nitrous Oxide Reductase From Pseudomonas Nautica, at 2.4A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl902 b:43.1 occ:1.00 NH1 B:ARG131 3.1 45.9 1.0 O B:HOH2119 3.2 30.5 1.0 NH2 B:ARG131 3.2 47.1 1.0 ND1 B:HIS325 3.4 47.0 1.0 N B:LEU272 3.5 48.9 1.0 ND2 B:ASN273 3.5 48.8 1.0 CZ B:ARG131 3.6 47.5 1.0 O B:LEU272 3.7 51.2 1.0 CB B:ASN189 3.7 50.8 1.0 CE1 B:HIS325 3.7 47.5 1.0 CG B:ASN189 3.8 50.2 1.0 CA B:GLY271 3.8 47.7 1.0 ND2 B:ASN189 4.0 49.1 1.0 C B:GLY271 4.1 48.2 1.0 C B:LEU272 4.2 51.1 1.0 CE1 B:HIS376 4.2 45.1 1.0 CG B:ASN273 4.2 49.0 1.0 OD1 B:ASN189 4.3 52.3 1.0 O B:HOH2189 4.3 40.4 1.0 OD1 B:ASN273 4.4 49.8 1.0 CA B:LEU272 4.5 50.8 1.0 CG B:HIS325 4.7 47.3 1.0 O B:HOH2217 4.7 53.9 1.0 ND1 B:HIS376 4.7 44.1 1.0 NE B:ARG131 4.9 47.3 1.0 O B:HOH2086 5.0 38.9 1.0

Chlorine binding site 3 out of 6 in the Crystal Structure of Nitrous Oxide Reductase From Pseudomonas Nautica, at 2.4A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Nitrous Oxide Reductase From Pseudomonas Nautica, at 2.4A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl902 b:75.5 occ:1.00 ND1 C:HIS325 3.2 61.5 1.0 NH1 C:ARG131 3.5 58.1 1.0 ND2 C:ASN189 3.6 61.0 1.0 CE1 C:HIS325 3.6 61.5 1.0 NH2 C:ARG131 3.6 60.0 1.0 ND2 C:ASN273 3.7 62.6 1.0 N C:LEU272 3.7 56.4 1.0 O C:HOH2061 3.7 77.3 1.0 O C:LEU272 3.8 57.9 1.0 CG C:ASN189 3.9 60.9 1.0 CB C:ASN189 3.9 58.9 1.0 CA C:GLY271 3.9 55.2 1.0 CZ C:ARG131 4.0 59.2 1.0 CE1 C:HIS376 4.1 63.4 1.0 C C:LEU272 4.3 57.8 1.0 C C:GLY271 4.4 56.4 1.0 CG C:ASN273 4.4 63.1 1.0 O C:HOH2034 4.5 91.2 1.0 CG C:HIS325 4.5 60.6 1.0 ND1 C:HIS376 4.5 63.0 1.0 OD1 C:ASN273 4.6 63.9 1.0 CA C:LEU272 4.7 57.3 1.0 OD1 C:ASN189 4.7 61.6 1.0 NE2 C:HIS325 4.9 61.0 1.0

Chlorine binding site 4 out of 6 in the Crystal Structure of Nitrous Oxide Reductase From Pseudomonas Nautica, at 2.4A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Nitrous Oxide Reductase From Pseudomonas Nautica, at 2.4A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl902 b:71.8 occ:1.00 ND1 D:HIS325 3.0 61.5 1.0 CE1 D:HIS325 3.4 61.3 1.0 N D:LEU272 3.4 56.5 1.0 O D:HOH2060 3.4 79.8 1.0 ND2 D:ASN273 3.5 62.0 1.0 NH1 D:ARG131 3.6 49.7 1.0 NH2 D:ARG131 3.6 50.9 1.0 CA D:GLY271 3.6 55.0 1.0 OD1 D:ASN273 3.9 62.8 1.0 O D:LEU272 3.9 58.1 1.0 ND2 D:ASN189 3.9 60.7 1.0 CG D:ASN273 4.0 62.3 1.0 CG D:ASN189 4.0 58.4 1.0 CB D:ASN189 4.0 56.8 1.0 C D:GLY271 4.0 56.7 1.0 CZ D:ARG131 4.1 50.8 1.0 CG D:HIS325 4.2 61.2 1.0 C D:LEU272 4.2 57.9 1.0 CE1 D:HIS376 4.3 60.4 1.0 CA D:LEU272 4.5 57.0 1.0 ND1 D:HIS376 4.6 61.0 1.0 OD1 D:ASN189 4.6 58.9 1.0 NE2 D:HIS325 4.7 62.0 1.0 O D:HOH2044 4.7 63.6 1.0 N D:GLY271 4.9 54.7 1.0 CB D:HIS325 4.9 59.3 1.0 N D:ASN273 5.0 58.9 1.0

Chlorine binding site 5 out of 6 in the Crystal Structure of Nitrous Oxide Reductase From Pseudomonas Nautica, at 2.4A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Nitrous Oxide Reductase From Pseudomonas Nautica, at 2.4A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl902 b:46.2 occ:1.00 ND1 E:HIS325 3.2 45.0 1.0 O E:HOH2087 3.3 32.0 1.0 N E:LEU272 3.4 48.9 1.0 NH1 E:ARG131 3.4 45.1 1.0 ND2 E:ASN273 3.5 48.2 1.0 CE1 E:HIS325 3.5 45.8 1.0 CA E:GLY271 3.6 47.1 1.0 NH2 E:ARG131 3.7 47.4 1.0 O E:HOH2161 3.7 58.0 1.0 O E:LEU272 3.8 51.4 1.0 CB E:ASN189 3.8 45.4 1.0 CG E:ASN189 3.9 44.9 1.0 CZ E:ARG131 4.0 46.3 1.0 C E:GLY271 4.1 48.5 1.0 OD1 E:ASN273 4.1 47.5 1.0 ND2 E:ASN189 4.1 45.0 1.0 CG E:ASN273 4.1 49.0 1.0 C E:LEU272 4.2 50.5 1.0 CE1 E:HIS376 4.2 41.7 1.0 OD1 E:ASN189 4.4 44.6 1.0 CA E:LEU272 4.5 49.9 1.0 CG E:HIS325 4.5 44.8 1.0 ND1 E:HIS376 4.6 41.9 1.0 NE2 E:HIS325 4.9 45.7 1.0 O E:HOH2027 4.9 46.4 1.0 N E:GLY271 4.9 46.5 1.0 O E:HOH2088 5.0 40.2 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of Nitrous Oxide Reductase From Pseudomonas Nautica, at 2.4A Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Nitrous Oxide Reductase From Pseudomonas Nautica, at 2.4A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl902 b:73.0 occ:1.00 N F:LEU272 3.3 56.1 1.0 NH1 F:ARG131 3.3 53.7 1.0 ND1 F:HIS325 3.3 59.2 1.0 ND2 F:ASN273 3.3 62.0 1.0 ND2 F:ASN189 3.4 61.4 1.0 O F:LEU272 3.6 57.0 1.0 NH2 F:ARG131 3.6 51.0 1.0 CA F:GLY271 3.7 55.0 1.0 CE1 F:HIS325 3.7 59.1 1.0 CG F:ASN189 3.9 60.1 1.0 CZ F:ARG131 3.9 53.4 1.0 CB F:ASN189 3.9 58.4 1.0 C F:GLY271 4.0 56.4 1.0 CG F:ASN273 4.0 60.6 1.0 C F:LEU272 4.0 57.0 1.0 O F:HOH2121 4.0 78.3 1.0 OD1 F:ASN273 4.0 61.5 1.0 CA F:LEU272 4.2 56.7 1.0 CE1 F:HIS376 4.4 52.9 1.0 CG F:HIS325 4.5 57.7 1.0 O F:HOH2077 4.6 82.2 1.0 OD1 F:ASN189 4.8 60.2 1.0 N F:ASN273 4.8 57.1 1.0 O F:HOH2043 4.8 65.9 1.0 ND1 F:HIS376 4.9 51.6 1.0 N F:GLY271 5.0 54.8 1.0

K.Brown, M.Tegoni, M.Prudencio, A.S.Pereira, S.Besson, J.J.Moura, I.Moura, C.Cambillau. A Novel Type of Catalytic Copper Cluster in Nitrous Oxide Reductase. Nat.Struct.Biol. V. 7 191 2000.
ISSN: ISSN 1072-8368
PubMed: 10700275
DOI: 10.1038/73288