Chlorine in PDB 7mzs: Crystal Structure of the Ucad Lectin-Binding Domain in Complex with Galactose

The structure of Crystal Structure of the Ucad Lectin-Binding Domain in Complex with Galactose, PDB code: 7mzs was solved by T.Ve, A.W.Lo, M.A.Schembri, B.Kobe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.68 / 1.72
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	79.36, 79.36, 70.36, 90, 90, 90
R / Rfree (%)	17.3 / 20.3

The binding sites of Chlorine atom in the Crystal Structure of the Ucad Lectin-Binding Domain in Complex with Galactose (pdb code 7mzs). 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 the Ucad Lectin-Binding Domain in Complex with Galactose, PDB code: 7mzs:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of the Ucad Lectin-Binding Domain in Complex with Galactose


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 the Ucad Lectin-Binding Domain in Complex with Galactose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:22.5 occ:1.00 H A:GLN183 2.4 17.0 1.0 O A:HOH574 2.7 42.5 1.0 HA A:LYS182 3.0 12.5 1.0 HE3 A:LYS182 3.0 28.4 1.0 N A:GLN183 3.2 14.2 1.0 HD21 A:LEU83 3.5 13.8 1.0 HB3 A:GLN183 3.6 14.2 1.0 HB3 A:LYS182 3.6 13.0 1.0 HD2 A:LYS182 3.7 26.5 1.0 CA A:LYS182 3.8 10.4 1.0 CE A:LYS182 3.9 23.7 1.0 C A:LYS182 4.0 9.7 1.0 O A:HOH429 4.0 18.8 1.0 CA A:GLN183 4.1 9.1 1.0 CB A:GLN183 4.2 11.9 1.0 O A:GLN183 4.2 13.6 1.0 CB A:LYS182 4.2 10.8 1.0 HZ1 A:LYS182 4.3 39.4 1.0 HB2 A:GLN183 4.3 14.2 1.0 CD A:LYS182 4.3 22.1 1.0 HD23 A:LEU83 4.3 13.8 1.0 CD2 A:LEU83 4.3 11.5 1.0 O A:HOH468 4.4 25.0 1.0 O A:THR181 4.6 12.5 1.0 NZ A:LYS182 4.6 32.8 1.0 C A:GLN183 4.6 13.4 1.0 HE2 A:LYS182 4.6 28.4 1.0 O A:HOH581 4.6 32.3 1.0 HD22 A:LEU83 4.7 13.8 1.0 HZ3 A:LYS182 4.7 39.4 1.0 CG A:LYS182 4.9 16.9 1.0 N A:LYS182 5.0 10.7 1.0 HA A:GLN183 5.0 11.0 1.0 HB2 A:LYS182 5.0 13.0 1.0

Chlorine binding site 2 out of 6 in the Crystal Structure of the Ucad Lectin-Binding Domain in Complex with Galactose


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 the Ucad Lectin-Binding Domain in Complex with Galactose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:20.7 occ:1.00 H A:ALA194 2.4 20.5 1.0 HA A:ARG193 2.9 13.9 1.0 HG3 A:ARG193 3.0 14.5 1.0 O A:HOH516 3.0 17.9 1.0 N A:ALA194 3.3 17.1 1.0 HB3 A:ALA194 3.6 26.7 1.0 CA A:ARG193 3.7 11.6 1.0 HB2 A:ALA194 3.8 26.7 1.0 CG A:ARG193 4.0 12.1 1.0 C A:ARG193 4.0 11.9 1.0 CB A:ALA194 4.0 22.3 1.0 O A:ASN192 4.1 14.6 1.0 H A:SER195 4.2 16.5 1.0 CA A:ALA194 4.3 17.3 1.0 HG2 A:ARG193 4.4 14.5 1.0 CB A:ARG193 4.4 10.6 1.0 HB2 A:ARG193 4.7 12.7 1.0 O A:HOH528 4.8 25.3 1.0 N A:ARG193 4.8 11.0 1.0 HD2 A:ARG193 4.8 13.8 1.0 CD A:ARG193 4.9 11.5 1.0 C A:ASN192 4.9 16.0 1.0 HA A:ALA194 4.9 20.8 1.0 N A:SER195 4.9 13.8 1.0 HB1 A:ALA194 4.9 26.7 1.0 HD3 A:ARG193 4.9 13.8 1.0

Chlorine binding site 3 out of 6 in the Crystal Structure of the Ucad Lectin-Binding Domain in Complex with Galactose


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 the Ucad Lectin-Binding Domain in Complex with Galactose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:17.4 occ:1.00 H A:PHE93 2.4 18.6 1.0 HD22 A:ASN98 2.6 28.0 1.0 O A:HOH423 3.0 24.1 1.0 HB2 A:PHE93 3.0 21.8 1.0 HB2 A:ASN98 3.0 30.6 1.0 HD22 A:LEU129 3.1 20.8 1.0 HA A:ASN92 3.1 17.6 1.0 HZ A:PHE104 3.1 13.7 1.0 HD1 A:PHE93 3.2 16.4 1.0 N A:PHE93 3.2 15.5 1.0 O A:HOH511 3.3 25.6 1.0 ND2 A:ASN98 3.4 23.3 1.0 HD13 A:LEU129 3.6 19.4 1.0 OD1 A:ASN92 3.6 25.4 1.0 CB A:ASN98 3.8 25.5 1.0 CB A:PHE93 3.9 18.1 1.0 HD21 A:LEU129 3.9 20.8 1.0 CD2 A:LEU129 3.9 17.3 1.0 CA A:ASN92 3.9 14.7 1.0 HD21 A:ASN98 4.0 28.0 1.0 HE1 A:PHE104 4.0 13.8 1.0 CZ A:PHE104 4.0 11.4 1.0 HB3 A:ASN98 4.0 30.6 1.0 CD1 A:PHE93 4.0 13.7 1.0 C A:ASN92 4.1 13.1 1.0 CG A:ASN98 4.1 27.4 1.0 HG3 A:PRO131 4.1 25.4 1.0 CA A:PHE93 4.2 14.4 1.0 HB3 A:LEU129 4.2 17.7 1.0 CD1 A:LEU129 4.4 16.2 1.0 CE1 A:PHE104 4.4 11.5 1.0 CG A:PHE93 4.4 12.4 1.0 O A:TYR91 4.5 12.5 1.0 HG A:SER102 4.5 22.4 1.0 HD11 A:LEU129 4.5 19.4 1.0 CG A:ASN92 4.6 17.7 1.0 HD23 A:LEU129 4.6 20.8 1.0 HB3 A:PHE93 4.6 21.8 1.0 CG A:LEU129 4.6 16.6 1.0 O A:GLN100 4.7 29.3 1.0 O A:HOH404 4.7 25.4 1.0 H A:ASN98 4.7 27.5 1.0 HB2 A:SER102 4.7 22.9 1.0 O A:PHE93 4.8 19.6 1.0 CB A:ASN92 4.8 16.4 1.0 N A:ASN92 4.9 12.4 1.0 HA A:PHE93 4.9 17.3 1.0 CB A:LEU129 4.9 14.8 1.0 HB2 A:ASN92 5.0 19.7 1.0 C A:PHE93 5.0 19.8 1.0

Chlorine binding site 4 out of 6 in the Crystal Structure of the Ucad Lectin-Binding Domain in Complex with Galactose


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 the Ucad Lectin-Binding Domain in Complex with Galactose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:18.3 occ:1.00 H A:THR31 2.6 10.4 1.0 HA A:ILE30 2.7 12.1 1.0 HB2 A:ASN62 2.9 11.9 1.0 O A:HOH442 3.1 29.2 1.0 HG13 A:ILE30 3.2 9.4 1.0 O A:HOH411 3.4 24.5 1.0 N A:THR31 3.4 8.7 1.0 HD22 A:ASN62 3.5 19.0 1.0 CA A:ILE30 3.6 10.1 1.0 HB A:THR31 3.8 20.6 1.0 O A:PRO29 3.8 12.6 1.0 CB A:ASN62 3.9 9.9 1.0 ND2 A:ASN62 4.0 15.8 1.0 C A:ILE30 4.0 9.0 1.0 CG1 A:ILE30 4.1 7.9 1.0 O A:THR31 4.2 12.2 1.0 O A:SER61 4.2 10.3 1.0 HB3 A:ASN62 4.3 11.9 1.0 CG A:ASN62 4.3 14.2 1.0 CB A:ILE30 4.3 7.7 1.0 CA A:THR31 4.3 11.5 1.0 CB A:THR31 4.4 17.2 1.0 HB A:ILE30 4.4 9.3 1.0 O A:HOH599 4.5 39.2 1.0 HG12 A:ILE30 4.5 9.4 1.0 HB A:THR60 4.5 15.4 1.0 O A:HOH447 4.5 24.0 1.0 C A:PRO29 4.5 11.4 1.0 N A:ILE30 4.6 9.1 1.0 HD21 A:ASN62 4.6 19.0 1.0 OG1 A:THR31 4.6 19.5 1.0 O A:HOH606 4.7 32.9 1.0 HA A:ASN62 4.7 11.4 1.0 C A:THR31 4.7 10.8 1.0 C A:SER61 4.8 10.6 1.0 CA A:ASN62 4.8 9.5 1.0 HG1 A:THR60 4.9 16.0 1.0 HG1 A:THR31 4.9 23.4 1.0

Chlorine binding site 5 out of 6 in the Crystal Structure of the Ucad Lectin-Binding Domain in Complex with Galactose


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 the Ucad Lectin-Binding Domain in Complex with Galactose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:23.6 occ:1.00 H A:GLN63 2.3 13.7 1.0 HA A:ASN62 3.0 11.4 1.0 N A:GLN63 3.1 11.4 1.0 O A:HOH445 3.1 19.5 1.0 HB3 A:GLN63 3.4 15.4 1.0 O A:HOH599 3.5 39.2 1.0 HB2 A:GLN63 3.5 15.4 1.0 O A:HOH478 3.6 30.2 1.0 HD2 A:TYR64 3.7 20.1 1.0 CB A:GLN63 3.8 12.9 1.0 CA A:ASN62 3.8 9.5 1.0 OD1 A:ASN62 3.9 12.2 1.0 C A:ASN62 4.0 9.2 1.0 CA A:GLN63 4.0 9.1 1.0 H A:TYR64 4.2 12.4 1.0 HH A:TYR123 4.2 21.9 1.0 HE2 A:TYR64 4.2 15.9 1.0 CD2 A:TYR64 4.3 16.7 1.0 HE1 A:TYR123 4.4 17.5 1.0 O A:SER61 4.4 10.3 1.0 O A:HOH592 4.6 38.7 1.0 CE2 A:TYR64 4.6 13.3 1.0 CG A:ASN62 4.6 14.2 1.0 OH A:TYR123 4.7 18.3 1.0 N A:ASN62 4.7 9.5 1.0 N A:TYR64 4.7 10.3 1.0 CB A:ASN62 4.8 9.9 1.0 HA A:GLN63 4.8 10.9 1.0 C A:GLN63 4.9 12.4 1.0 C A:SER61 4.9 10.6 1.0 CE1 A:TYR123 4.9 14.6 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of the Ucad Lectin-Binding Domain in Complex with Galactose


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 the Ucad Lectin-Binding Domain in Complex with Galactose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:23.7 occ:1.00 HD22 A:ASN33 2.5 22.6 1.0 O A:HOH611 2.9 21.8 1.0 HG21 A:THR36 3.0 11.6 1.0 O A:HOH463 3.0 11.9 1.0 ND2 A:ASN33 3.3 18.8 1.0 HB A:THR58 3.5 15.3 1.0 HG22 A:THR60 3.6 21.3 1.0 HD21 A:ASN33 3.6 22.6 1.0 HB2 A:ASN33 3.7 14.4 1.0 HG23 A:THR36 3.8 11.6 1.0 CG2 A:THR36 3.8 9.6 1.0 O A:HOH508 3.8 26.7 1.0 HG21 A:THR60 4.0 21.3 1.0 HG22 A:THR58 4.0 16.8 1.0 HG23 A:THR60 4.1 21.3 1.0 CG2 A:THR60 4.1 17.8 1.0 HG22 A:THR36 4.2 11.6 1.0 HG21 A:THR58 4.2 16.8 1.0 CB A:THR58 4.3 12.8 1.0 CG A:ASN33 4.4 12.8 1.0 CG2 A:THR58 4.4 14.0 1.0 CB A:ASN33 4.5 12.0 1.0 H A:ASN33 4.5 11.5 1.0 O A:THR58 4.6 11.8 1.0 O A:HOH630 4.8 17.2 1.0 CB A:THR36 5.0 6.9 1.0

S.Hancock, A.W.Lo, T.Ve, C.J.Day, L.Tan, A.Mendez, M.Phan, N.Nhu, K.M.Peters, A.Richards, B.A.Fleming, B.M.Forde, T.Haselhorst, K.G.K.Goh, X.Jia, M.Mobli, S.A.Beatson, M.P.Jennings, M.A.Mulvey, B.Kobe, M.A.Schembri. Regulatory and Binding Specificity Features of Escherichia Coli Ucl Fimbriae To Be Published.