Chlorine in PDB 3fw4: Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric Catechol

The structure of Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric Catechol, PDB code: 3fw4 was solved by M.C.Clifton, R.K.Strong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.79 / 2.30
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	115.421, 115.421, 118.801, 90.00, 90.00, 90.00
R / Rfree (%)	25.6 / 28.4

The structure of Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric Catechol also contains other interesting chemical elements:

Iron	(Fe)	3 atoms
Sodium	(Na)	6 atoms

The binding sites of Chlorine atom in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric Catechol (pdb code 3fw4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric Catechol, PDB code: 3fw4:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric Catechol


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 Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric Catechol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl183 b:47.9 occ:1.00 OH A:TYR138 2.8 32.9 1.0 OG1 A:THR54 3.1 34.0 1.0 NH2 A:ARG81 3.5 50.6 1.0 O A:HOH214 3.5 61.9 1.0 CZ A:TYR138 3.7 33.2 1.0 CE1 A:TYR138 3.8 33.1 1.0 CB A:THR54 4.0 34.1 1.0 CG2 A:THR54 4.1 33.5 1.0 CE2 A:TYR52 4.1 35.3 1.0 OH A:TYR52 4.2 35.7 1.0 CG2 A:VAL33 4.4 33.0 1.0 OG A:SER68 4.5 36.6 1.0 CG2 A:THR136 4.5 32.0 0.5 CZ A:PHE123 4.5 33.1 1.0 CZ A:TYR52 4.6 35.7 1.0 CZ A:ARG81 4.7 50.4 1.0 OG1 A:THR136 4.7 32.7 0.5 CE2 A:PHE123 4.8 33.2 1.0 NZ A:LYS134 4.9 37.2 1.0 OH A:TYR56 4.9 38.5 1.0 CG2 A:THR136 4.9 32.8 0.5 CE2 A:TYR138 5.0 33.2 1.0

Chlorine binding site 2 out of 8 in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric Catechol


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 Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric Catechol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl187 b:76.1 occ:1.00 CB A:TRP79 3.8 40.9 1.0 O A:HOH252 4.1 44.4 1.0 CG A:TRP79 4.4 40.9 1.0 CD1 A:TRP79 4.6 41.2 1.0 CA A:TRP79 5.0 40.7 1.0

Chlorine binding site 3 out of 8 in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric Catechol


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 Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric Catechol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl188 b:80.8 occ:1.00 NZ A:LYS125 3.5 39.4 1.0 CD1 A:LEU103 3.8 40.1 1.0 CD2 A:LEU103 4.1 40.5 1.0 CG A:LEU103 4.3 40.8 1.0 CE A:LYS125 4.3 39.3 1.0 CD A:LYS125 4.3 38.6 1.0 OG A:SER127 4.4 39.8 1.0 CB A:LEU103 4.5 40.7 1.0 CB A:TYR100 4.7 44.8 1.0 CB A:SER127 4.7 38.9 1.0 CD2 A:TYR100 4.8 44.6 1.0

Chlorine binding site 4 out of 8 in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric Catechol


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 Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric Catechol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl189 b:80.8 occ:1.00 CD2 A:TYR132 3.9 36.2 1.0 CE2 A:TYR132 3.9 36.4 1.0 CB A:ALA40 4.0 41.9 1.0 CG A:TYR132 4.1 36.0 1.0 CZ A:TYR132 4.1 36.3 1.0 NZ A:LYS125 4.2 39.4 1.0 CD1 A:TYR132 4.3 36.4 1.0 CE1 A:TYR132 4.3 36.3 1.0 O4 A:CAQ180 4.3 54.5 1.0 CE A:LYS125 4.7 39.3 1.0 OH A:TYR132 4.8 37.0 1.0 CB A:TYR132 4.8 36.1 1.0

Chlorine binding site 5 out of 8 in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric Catechol


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 Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric Catechol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl190 b:79.5 occ:1.00 NE2 A:HIS118 3.5 36.3 0.5 O C:HOH271 3.6 53.5 1.0 ND2 A:ASN114 4.0 41.3 1.0 CE1 A:HIS118 4.2 36.4 0.5 CD2 A:HIS118 4.6 36.2 0.5 CG A:ASN114 4.8 41.1 1.0 O A:HOH264 4.9 53.9 1.0 CB A:ASN114 4.9 40.4 1.0

Chlorine binding site 6 out of 8 in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric Catechol


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 Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric Catechol within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl180 b:73.8 occ:1.00 OH B:TYR52 3.0 90.1 1.0 CZ B:TYR52 3.6 90.0 1.0 CE1 B:TYR52 3.7 90.0 1.0 NH2 B:ARG81 3.7 81.7 1.0 OG1 B:THR54 3.9 89.7 1.0 NH1 B:ARG81 4.6 81.9 1.0 OG B:SER68 4.6 77.5 1.0 CZ B:ARG81 4.6 81.7 1.0 CG2 B:THR136 4.7 86.6 1.0 CE2 B:TYR52 4.8 90.0 1.0 CZ B:PHE123 4.8 81.9 1.0 CD1 B:TYR52 4.9 90.0 1.0 CB B:THR54 4.9 89.8 1.0 OG1 B:THR136 4.9 86.7 1.0 CE2 B:PHE123 4.9 81.8 1.0

Chlorine binding site 7 out of 8 in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric Catechol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric Catechol within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl181 b:91.7 occ:1.00 CG B:ARG81 3.4 81.1 1.0 CD1 B:TRP79 3.6 80.3 1.0 CE2 B:TYR100 3.7 89.9 1.0 O B:ILE80 3.9 80.8 1.0 OH B:TYR100 4.0 89.8 1.0 CD B:ARG81 4.0 81.3 1.0 CZ B:TYR100 4.3 89.8 1.0 CB B:TRP79 4.3 80.4 1.0 CG B:TRP79 4.4 80.4 1.0 C B:ILE80 4.5 80.7 1.0 NE1 B:TRP79 4.7 80.3 1.0 CD2 B:TYR100 4.7 90.0 1.0 CB B:ARG81 4.7 80.9 1.0 N B:ILE80 4.7 80.6 1.0 NE B:ARG81 4.8 81.6 1.0 C B:TRP79 4.9 80.5 1.0 N B:ARG81 4.9 80.8 1.0 CA B:ARG81 5.0 80.8 1.0

Chlorine binding site 8 out of 8 in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric Catechol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric Catechol within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl192 b:77.3 occ:1.00 O C:HOH318 3.3 58.5 1.0 NZ C:LYS125 3.7 31.9 1.0 CD1 C:LEU103 3.8 30.6 1.0 CD2 C:LEU103 3.8 30.1 1.0 CG C:LEU103 4.2 31.2 1.0 CB C:LEU103 4.3 31.7 1.0 CD C:LYS125 4.3 30.1 1.0 CE C:LYS125 4.4 30.9 1.0 OG C:SER127 4.7 34.0 1.0 CD2 C:TYR100 4.8 34.8 1.0 CB C:TYR100 4.8 35.4 1.0 CB C:SER127 5.0 33.1 1.0

G.Bao, M.Clifton, T.M.Hoette, K.Mori, S.X.Deng, A.Qiu, M.Viltard, D.Williams, N.Paragas, T.Leete, R.Kulkarni, X.Li, B.Lee, A.Kalandadze, A.J.Ratner, J.C.Pizarro, K.M.Schmidt-Ott, D.W.Landry, K.N.Raymond, R.K.Strong, J.Barasch. Iron Traffics in Circulation Bound to A Siderocalin (Ngal)-Catechol Complex. Nat.Chem.Biol. V. 6 602 2010.
ISSN: ISSN 1552-4450
PubMed: 20581821
DOI: 10.1038/NCHEMBIO.402