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

The structure of Crystal Structure of the Ucad Lectin-Binding Domain in Complex with Glucose, PDB code: 7mzr 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)	39.54 / 1.78
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	79.075, 79.075, 70.183, 90, 90, 90
R / Rfree (%)	16.2 / 19.7

The binding sites of Chlorine atom in the Crystal Structure of the Ucad Lectin-Binding Domain in Complex with Glucose (pdb code 7mzr). 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 Glucose, PDB code: 7mzr:
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 Glucose


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 Glucose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:23.6 occ:1.00 H A:GLN183 2.4 15.1 1.0 HA A:LYS182 2.9 18.3 1.0 HE3 A:LYS182 3.1 36.7 1.0 N A:GLN183 3.2 12.6 1.0 HD2 A:LYS182 3.5 26.9 1.0 HB3 A:GLN183 3.6 20.3 1.0 HD21 A:LEU83 3.7 21.7 1.0 CA A:LYS182 3.7 15.2 1.0 HB3 A:LYS182 3.8 20.4 1.0 HZ2 A:LYS182 3.8 51.1 1.0 CE A:LYS182 3.9 30.6 1.0 C A:LYS182 4.0 12.8 1.0 O A:HOH586 4.0 39.2 1.0 O A:HOH454 4.1 20.6 1.0 CD A:LYS182 4.2 22.4 1.0 CA A:GLN183 4.2 9.2 1.0 CB A:GLN183 4.2 16.9 1.0 HB2 A:GLN183 4.2 20.3 1.0 CB A:LYS182 4.2 17.0 1.0 NZ A:LYS182 4.3 42.6 1.0 O A:GLN183 4.3 13.8 1.0 HD23 A:LEU83 4.4 21.7 1.0 CD2 A:LEU83 4.4 18.1 1.0 O A:THR181 4.5 14.8 1.0 HZ1 A:LYS182 4.5 51.1 1.0 C A:GLN183 4.7 12.0 1.0 HE2 A:LYS182 4.7 36.7 1.0 HD22 A:LEU83 4.8 21.7 1.0 CG A:LYS182 4.9 20.7 1.0 O A:HOH562 4.9 36.7 1.0 N A:LYS182 4.9 12.1 1.0 HD3 A:LYS182 4.9 26.9 1.0 O A:HOH554 5.0 36.3 1.0

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


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 Glucose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:23.9 occ:1.00 H A:ALA194 2.5 25.7 1.0 HA A:ARG193 2.9 13.3 1.0 HG3 A:ARG193 3.0 17.6 1.0 N A:ALA194 3.3 21.4 1.0 HB3 A:ALA194 3.6 30.2 1.0 CA A:ARG193 3.7 11.1 1.0 HB2 A:ALA194 3.9 30.2 1.0 CG A:ARG193 3.9 14.7 1.0 C A:ARG193 4.0 13.1 1.0 CB A:ALA194 4.1 25.2 1.0 O A:ASN192 4.1 16.3 1.0 H A:SER195 4.2 13.7 1.0 CA A:ALA194 4.3 17.5 1.0 HG2 A:ARG193 4.3 17.6 1.0 CB A:ARG193 4.4 10.2 1.0 HB2 A:ARG193 4.7 12.2 1.0 N A:ARG193 4.8 13.8 1.0 HD2 A:ARG193 4.9 16.8 1.0 C A:ASN192 4.9 16.9 1.0 CD A:ARG193 4.9 14.0 1.0 HD3 A:ARG193 4.9 16.8 1.0 N A:SER195 4.9 11.4 1.0 HA A:ALA194 5.0 21.1 1.0

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


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 Glucose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:19.1 occ:1.00 HD22 A:ASN98 2.4 26.6 1.0 H A:PHE93 2.5 21.7 1.0 HB2 A:ASN98 2.9 43.6 1.0 HD22 A:LEU129 3.0 22.1 1.0 O A:HOH403 3.1 28.3 1.0 HA A:ASN92 3.1 22.2 1.0 HB2 A:PHE93 3.1 22.1 1.0 HZ A:PHE104 3.2 15.7 1.0 O A:HOH499 3.2 23.9 1.0 ND2 A:ASN98 3.2 22.1 1.0 N A:PHE93 3.3 18.1 1.0 HD1 A:PHE93 3.4 19.8 1.0 HD13 A:LEU129 3.6 18.6 1.0 CB A:ASN98 3.7 36.4 1.0 OD1 A:ASN92 3.7 30.6 1.0 HD21 A:ASN98 3.8 26.6 1.0 CD2 A:LEU129 3.9 18.4 1.0 HB3 A:ASN98 3.9 43.6 1.0 HD21 A:LEU129 3.9 22.1 1.0 CA A:ASN92 3.9 18.5 1.0 CG A:ASN98 3.9 39.0 1.0 CB A:PHE93 4.0 18.4 1.0 HE1 A:PHE104 4.0 16.9 1.0 CZ A:PHE104 4.0 13.1 1.0 C A:ASN92 4.1 19.7 1.0 HG3 A:PRO131 4.2 26.1 1.0 CD1 A:PHE93 4.2 16.5 1.0 HB3 A:LEU129 4.2 23.3 1.0 CA A:PHE93 4.2 17.3 1.0 CD1 A:LEU129 4.4 15.5 1.0 CE1 A:PHE104 4.5 14.1 1.0 HD11 A:LEU129 4.5 18.6 1.0 O A:TYR91 4.5 17.9 1.0 CG A:ASN92 4.6 31.3 1.0 HD23 A:LEU129 4.6 22.1 1.0 HG A:SER102 4.6 28.6 1.0 CG A:LEU129 4.6 13.9 1.0 CG A:PHE93 4.6 17.2 1.0 H A:ASN98 4.7 35.4 1.0 O A:PHE93 4.7 22.5 1.0 HB3 A:PHE93 4.7 22.1 1.0 O A:GLN100 4.8 36.5 1.0 CB A:ASN92 4.8 24.6 1.0 N A:ASN92 4.9 18.9 1.0 CB A:LEU129 4.9 19.4 1.0 HB2 A:SER102 4.9 27.7 1.0 CA A:ASN98 5.0 35.7 1.0 C A:PHE93 5.0 20.5 1.0 HB2 A:ASN92 5.0 29.5 1.0 HA A:PHE93 5.0 20.8 1.0

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


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 Glucose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:24.1 occ:1.00 H A:THR31 2.6 14.6 1.0 HA A:ILE30 2.7 12.4 1.0 HB2 A:ASN62 3.1 13.5 1.0 HG13 A:ILE30 3.2 13.3 1.0 O A:HOH435 3.2 31.7 1.0 O A:HOH439 3.2 24.2 1.0 N A:THR31 3.4 12.1 1.0 CA A:ILE30 3.6 10.3 1.0 HD22 A:ASN62 3.6 18.9 1.0 O A:HOH434 3.7 40.0 1.0 HB A:THR31 3.8 20.9 1.0 O A:PRO29 3.8 15.8 1.0 C A:ILE30 4.0 12.3 1.0 CB A:ASN62 4.0 11.3 1.0 CG1 A:ILE30 4.0 11.1 1.0 O A:THR31 4.1 13.1 1.0 ND2 A:ASN62 4.1 15.8 1.0 O A:SER61 4.2 14.4 1.0 HG12 A:ILE30 4.3 13.3 1.0 O A:HOH416 4.3 27.5 1.0 CB A:ILE30 4.3 13.4 1.0 CA A:THR31 4.3 11.8 1.0 CB A:THR31 4.4 17.4 1.0 HB A:ILE30 4.4 16.1 1.0 CG A:ASN62 4.4 12.8 1.0 HB3 A:ASN62 4.5 13.5 1.0 N A:ILE30 4.5 11.2 1.0 C A:PRO29 4.5 15.7 1.0 HB A:THR60 4.6 19.5 1.0 OG1 A:THR31 4.6 19.6 1.0 HD21 A:ASN62 4.7 18.9 1.0 C A:THR31 4.7 10.4 1.0 C A:SER61 4.8 13.1 1.0 HA A:ASN62 4.8 14.5 1.0 CA A:ASN62 4.9 12.1 1.0 HG1 A:THR31 5.0 23.5 1.0 HG1 A:THR60 5.0 18.3 1.0

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


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 Glucose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:25.3 occ:1.00 H A:GLN63 2.3 15.9 1.0 HA A:ASN62 3.0 14.5 1.0 O A:HOH458 3.0 21.5 1.0 O A:HOH515 3.1 26.3 1.0 N A:GLN63 3.1 13.2 1.0 HB3 A:GLN63 3.3 14.8 1.0 HB2 A:GLN63 3.5 14.8 1.0 CB A:GLN63 3.8 12.3 1.0 OD1 A:ASN62 3.8 15.0 1.0 CA A:ASN62 3.8 12.1 1.0 HD2 A:TYR64 3.9 25.4 1.0 O A:HOH483 3.9 29.3 1.0 C A:ASN62 4.0 8.7 1.0 O A:HOH434 4.0 40.0 1.0 CA A:GLN63 4.0 12.2 1.0 H A:TYR64 4.1 13.8 1.0 O A:SER61 4.4 14.4 1.0 O A:HOH557 4.4 39.9 1.0 HE1 A:TYR123 4.5 18.4 1.0 CD2 A:TYR64 4.5 21.2 1.0 CG A:ASN62 4.5 12.8 1.0 HE2 A:TYR64 4.6 20.7 1.0 O A:HOH593 4.6 52.4 1.0 O A:HOH404 4.6 28.4 1.0 N A:TYR64 4.7 11.5 1.0 OH A:TYR123 4.7 17.7 1.0 CB A:ASN62 4.7 11.3 1.0 N A:ASN62 4.7 11.2 1.0 HA A:GLN63 4.8 14.6 1.0 CE2 A:TYR64 4.9 17.2 1.0 C A:SER61 4.9 13.1 1.0 C A:GLN63 4.9 11.1 1.0 CE1 A:TYR123 5.0 15.4 1.0

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


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 Glucose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:27.7 occ:1.00 HD22 A:ASN33 2.4 29.1 1.0 O A:HOH460 3.0 15.2 1.0 O A:HOH575 3.1 23.2 1.0 HG21 A:THR36 3.1 17.6 1.0 ND2 A:ASN33 3.2 24.2 1.0 HB A:THR58 3.5 17.2 1.0 HG22 A:THR60 3.5 17.5 1.0 HD21 A:ASN33 3.6 29.1 1.0 O A:HOH507 3.6 30.1 1.0 HB2 A:ASN33 3.7 18.6 1.0 HG23 A:THR36 3.9 17.6 1.0 HG22 A:THR58 3.9 17.0 1.0 CG2 A:THR36 3.9 14.7 1.0 HG21 A:THR60 4.0 17.5 1.0 CG2 A:THR60 4.1 14.6 1.0 HG23 A:THR60 4.1 17.5 1.0 HG21 A:THR58 4.1 17.0 1.0 HG22 A:THR36 4.2 17.6 1.0 CG2 A:THR58 4.3 14.2 1.0 CG A:ASN33 4.3 16.9 1.0 CB A:THR58 4.3 14.3 1.0 CB A:ASN33 4.4 15.5 1.0 H A:ASN33 4.5 11.7 1.0 O A:THR58 4.6 12.9 1.0 O A:HOH598 4.7 21.8 1.0 HG1 A:THR58 4.8 13.4 1.0 HB3 A:ASN33 5.0 18.6 1.0

S.J.Hancock, A.W.Lo, T.Ve, C.J.Day, L.Tan, A.Mendez, M.Phan, T.Nguyen, K.M.Peters, A.Richards, B.A.Fleming, B.M.Forde, T.Haselhorst, K.G.K.Goh, J.Xinying, 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.