Chlorine in PDB 4n6x: Crystal Structure of the Chemokine Receptor CXCR2 in Complex with the First Pdz Domain of NHERF1

The structure of Crystal Structure of the Chemokine Receptor CXCR2 in Complex with the First Pdz Domain of NHERF1, PDB code: 4n6x was solved by G.Lu, Y.Wu, Y.Jiang, J.Brunzelle, N.Sirinupong, C.Li, Z.Yang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.30 / 1.05
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	50.380, 50.380, 65.940, 90.00, 90.00, 120.00
R / Rfree (%)	14.8 / 16.3

The binding sites of Chlorine atom in the Crystal Structure of the Chemokine Receptor CXCR2 in Complex with the First Pdz Domain of NHERF1 (pdb code 4n6x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of the Chemokine Receptor CXCR2 in Complex with the First Pdz Domain of NHERF1, PDB code: 4n6x:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of the Chemokine Receptor CXCR2 in Complex with the First Pdz Domain of NHERF1


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 Chemokine Receptor CXCR2 in Complex with the First Pdz Domain of NHERF1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl101 b:14.6 occ:1.00 H A:ASP92 2.5 11.5 1.0 HA A:VAL91 2.9 11.0 1.0 O A:HOH282 3.1 43.9 1.0 O A:HOH221 3.2 14.0 0.7 HG A:SER96 3.3 15.5 1.0 N A:ASP92 3.3 9.6 1.0 O A:HOH228 3.4 27.4 1.0 HB A:VAL91 3.4 12.0 1.0 HB3 A:ASP92 3.6 14.2 1.0 CA A:VAL91 3.7 9.2 1.0 HG12 A:VAL91 3.8 14.1 1.0 HA A:PRO12 3.8 17.9 1.0 HB2 A:ASP92 3.9 14.2 1.0 OG A:SER96 3.9 12.9 1.0 CB A:VAL91 4.0 10.0 1.0 C A:VAL91 4.0 9.1 1.0 CB A:ASP92 4.1 11.8 1.0 CA A:ASP92 4.3 10.2 1.0 CG1 A:VAL91 4.4 11.7 1.0 H A:ARG13 4.5 19.2 1.0 HG1 A:THR95 4.5 24.8 1.0 O A:VAL90 4.5 10.2 1.0 O A:HOH295 4.5 42.5 1.0 HB3 A:PRO12 4.7 19.9 1.0 CA A:PRO12 4.7 14.9 1.0 OG1 A:THR95 4.8 20.6 1.0 N A:VAL91 4.9 9.0 1.0 HG11 A:VAL91 4.9 14.1 1.0 O A:ASP92 4.9 10.7 1.0 O A:HOH230 5.0 31.1 0.7

Chlorine binding site 2 out of 4 in the Crystal Structure of the Chemokine Receptor CXCR2 in Complex with the First Pdz Domain of NHERF1


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 Chemokine Receptor CXCR2 in Complex with the First Pdz Domain of NHERF1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl102 b:19.2 occ:1.00 HH11 A:ARG40 2.3 17.7 1.0 HD1 A:HIS27 2.5 21.9 1.0 HE A:ARG40 2.5 18.7 1.0 HB3 A:HIS27 2.7 12.9 1.0 HB2 A:HIS29 3.0 14.4 1.0 NH1 A:ARG40 3.1 14.7 1.0 ND1 A:HIS27 3.3 18.2 1.0 NE A:ARG40 3.3 15.6 1.0 HB2 A:ARG40 3.4 14.3 1.0 CB A:HIS27 3.5 10.8 1.0 CZ A:ARG40 3.7 14.7 1.0 HB2 A:HIS27 3.7 12.9 1.0 HH12 A:ARG40 3.7 17.7 1.0 CG A:HIS27 3.9 14.1 1.0 CB A:HIS29 4.0 12.0 1.0 HD12 A:LEU41 4.0 18.7 1.0 HG3 A:ARG40 4.2 16.1 1.0 HD1 A:HIS29 4.2 17.8 1.0 CB A:ARG40 4.2 11.9 1.0 O A:LEU28 4.3 9.9 1.0 HB3 A:HIS29 4.3 14.4 1.0 HB3 A:ARG40 4.4 14.3 1.0 CE1 A:HIS27 4.5 18.7 1.0 H A:LEU28 4.5 11.1 1.0 CD A:ARG40 4.5 15.8 1.0 CG A:ARG40 4.5 13.4 1.0 C A:LEU28 4.6 9.0 1.0 HA A:HIS29 4.6 11.6 1.0 CG A:HIS29 4.6 13.3 1.0 N A:LEU28 4.6 9.3 1.0 ND1 A:HIS29 4.6 14.8 1.0 CA A:HIS27 4.7 9.3 1.0 CA A:HIS29 4.7 9.7 1.0 HE1 A:HIS27 4.7 22.4 1.0 C A:HIS27 4.8 9.3 1.0 N A:HIS29 4.8 9.1 1.0 CD1 A:LEU41 4.9 15.6 1.0 HA A:HIS27 5.0 11.2 1.0 HD2 A:ARG40 5.0 19.0 1.0 NH2 A:ARG40 5.0 17.9 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the Chemokine Receptor CXCR2 in Complex with the First Pdz Domain of NHERF1


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 Chemokine Receptor CXCR2 in Complex with the First Pdz Domain of NHERF1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl103 b:13.4 occ:1.00 O A:HOH210 3.1 13.0 0.9 O A:HOH235 3.2 14.7 0.7 O A:HOH206 3.2 14.0 0.9 O A:HOH231 3.6 34.1 0.9 HB3 A:ASN63 3.7 13.2 1.0 O A:ASN63 4.6 11.3 1.0 CB A:ASN63 4.6 11.0 1.0 HD21 A:ASN63 4.6 18.9 1.0 HB2 A:ASN63 4.7 13.2 1.0 O A:HOH214 4.9 16.6 0.8 O A:HOH204 5.0 14.9 0.8

Chlorine binding site 4 out of 4 in the Crystal Structure of the Chemokine Receptor CXCR2 in Complex with the First Pdz Domain of NHERF1


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 Chemokine Receptor CXCR2 in Complex with the First Pdz Domain of NHERF1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl104 b:18.5 occ:0.89 H A:THR98 2.4 11.7 1.0 HA A:THR97 2.9 12.0 1.0 O A:HOH225 2.9 20.6 0.6 O A:HOH245 3.2 15.3 0.6 HG23 A:THR97 3.2 16.2 1.0 N A:THR98 3.3 9.7 1.0 HD21 A:LEU35 3.3 40.8 1.0 HH22 A:ARG58 3.4 34.8 0.3 HB A:THR98 3.4 15.3 1.0 NH2 A:ARG58 3.5 29.0 0.3 HH12 A:ARG58 3.6 37.6 0.3 O A:HOH276 3.6 42.3 1.0 CZ A:ARG58 3.6 24.3 0.3 NH1 A:ARG58 3.7 31.3 0.3 HH21 A:ARG58 3.7 34.8 0.7 HB3 A:LEU35 3.7 29.6 1.0 CA A:THR97 3.7 10.0 1.0 NH2 A:ARG58 3.8 29.0 0.7 HH21 A:ARG58 3.9 34.8 0.3 CG2 A:THR97 4.0 13.5 1.0 C A:THR97 4.0 9.6 1.0 HB2 A:LEU35 4.0 29.6 1.0 HE A:ARG58 4.0 31.2 0.7 CB A:THR98 4.1 12.7 1.0 CZ A:ARG58 4.1 24.2 0.7 HH11 A:ARG58 4.1 37.6 0.3 HG22 A:THR97 4.1 16.2 1.0 HH22 A:ARG58 4.2 34.8 0.7 NE A:ARG58 4.2 26.0 0.7 CA A:THR98 4.2 10.6 1.0 OG1 A:THR98 4.2 13.8 1.0 CD2 A:LEU35 4.2 34.0 1.0 HG A:LEU35 4.2 39.0 1.0 HG1 A:THR97 4.3 15.5 1.0 O A:THR98 4.3 12.9 1.0 CB A:LEU35 4.3 24.7 1.0 O A:HOH240 4.3 10.9 0.6 O A:SER96 4.4 14.3 1.0 NE A:ARG58 4.4 26.0 0.3 CB A:THR97 4.4 11.5 1.0 HG1 A:THR98 4.5 16.6 1.0 CG A:LEU35 4.5 32.5 1.0 HE A:ARG58 4.6 31.2 0.3 C A:THR98 4.7 11.0 1.0 HD22 A:LEU35 4.8 40.8 1.0 HD23 A:LEU35 4.8 40.8 1.0 HG21 A:THR97 4.8 16.2 1.0 OG1 A:THR97 4.8 12.9 1.0 NH1 A:ARG58 4.8 31.3 0.7 O A:HOH261 4.8 44.8 1.0 N A:THR97 4.8 9.9 1.0 HD2 A:ARG58 4.9 28.8 0.7 O A:HOH267 4.9 25.3 0.5 HD2 A:ARG58 5.0 28.8 0.3

Y.Jiang, G.Lu, L.R.Trescott, Y.Hou, X.Guan, S.Wang, A.Stamenkovich, J.Brunzelle, N.Sirinupong, C.Li, Z.Yang. New Conformational State of NHERF1-CXCR2 Signaling Complex Captured By Crystal Lattice Trapping. Plos One V. 8 81904 2013.
ISSN: ESSN 1932-6203
PubMed: 24339979
DOI: 10.1371/JOURNAL.PONE.0081904