Chlorine in PDB 4pqw: Crystal Structure of Phospholipase C Beta 3 in Complex with PDZ1 of NHERF1

The structure of Crystal Structure of Phospholipase C Beta 3 in Complex with PDZ1 of NHERF1, PDB code: 4pqw was solved by Y.Jiang, S.Wang, J.Holcomb, L.Trescott, X.Guan, Y.Hou, 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)	26.55 / 1.47
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	50.660, 50.660, 66.680, 90.00, 90.00, 120.00
R / Rfree (%)	17.9 / 19.6

The structure of Crystal Structure of Phospholipase C Beta 3 in Complex with PDZ1 of NHERF1 also contains other interesting chemical elements:

Nickel

(Ni)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Phospholipase C Beta 3 in Complex with PDZ1 of NHERF1 (pdb code 4pqw). 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 Phospholipase C Beta 3 in Complex with PDZ1 of NHERF1, PDB code: 4pqw:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Phospholipase C Beta 3 in Complex with PDZ1 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 Phospholipase C Beta 3 in Complex with PDZ1 of NHERF1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:26.8 occ:1.00 H A:LEU41 2.5 24.5 1.0 HB3 A:ARG40 2.8 32.9 1.0 HD2 A:ARG40 2.9 44.8 1.0 HA A:ARG40 3.2 25.6 1.0 HB1 A:ALA55 3.2 29.9 1.0 HG A:LEU41 3.2 26.2 1.0 N A:LEU41 3.3 20.4 1.0 CB A:ARG40 3.5 27.4 1.0 HG2 A:ARG40 3.7 39.9 1.0 CA A:ARG40 3.7 21.3 1.0 CD A:ARG40 3.8 37.4 1.0 CG A:ARG40 3.8 33.2 1.0 HB2 A:ALA55 3.9 29.9 1.0 CB A:ALA55 3.9 24.9 1.0 C A:ARG40 4.0 21.9 1.0 HD23 A:LEU41 4.0 29.9 1.0 HA A:LEU41 4.1 24.6 1.0 CG A:LEU41 4.1 21.8 1.0 CA A:LEU41 4.3 20.5 1.0 HB3 A:ALA55 4.3 29.9 1.0 HD3 A:ARG40 4.3 44.8 1.0 HB2 A:ARG40 4.3 32.9 1.0 HD21 A:LEU41 4.4 29.9 1.0 CD2 A:LEU41 4.4 24.9 1.0 NE A:ARG40 4.7 34.3 1.0 CB A:LEU41 4.8 21.4 1.0 HG3 A:ARG40 4.8 39.9 1.0 HE A:ARG40 4.8 41.1 1.0 O A:HOH301 5.0 19.0 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Phospholipase C Beta 3 in Complex with PDZ1 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 Phospholipase C Beta 3 in Complex with PDZ1 of NHERF1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:30.1 occ:1.00 HH12 A:ARG40 2.5 41.3 1.0 O A:HOH389 3.1 45.2 1.0 NH1 A:ARG40 3.3 34.4 1.0 HH11 A:ARG40 3.7 41.3 1.0 HE1 A:HIS29 3.9 50.5 1.0 HH22 A:ARG40 3.9 43.0 1.0 CE1 A:HIS29 4.3 42.0 1.0 CZ A:ARG40 4.4 34.6 1.0 ND1 A:HIS29 4.4 40.3 1.0 NH2 A:ARG40 4.5 35.8 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Phospholipase C Beta 3 in Complex with PDZ1 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 Phospholipase C Beta 3 in Complex with PDZ1 of NHERF1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:52.3 occ:1.00 H A:GLN98 2.4 36.3 1.0 HA A:THR97 2.9 33.3 1.0 N A:GLN98 3.2 30.2 1.0 HG23 A:THR97 3.2 37.6 1.0 HB3 A:GLN98 3.4 66.8 1.0 O A:HOH361 3.7 37.7 1.0 CA A:THR97 3.7 27.8 1.0 HH12 A:ARG58 3.8 48.8 1.0 O A:HOH364 3.8 39.4 1.0 HH11 A:ARG58 3.8 48.8 1.0 O A:HOH330 3.9 41.7 1.0 C A:THR97 4.0 26.9 1.0 NH1 A:ARG58 4.0 40.6 1.0 CG2 A:THR97 4.0 31.4 1.0 NI A:NI205 4.0 0.0 1.0 CB A:GLN98 4.1 55.6 1.0 HB2 A:GLN98 4.1 66.8 1.0 HG22 A:THR97 4.1 37.6 1.0 CA A:GLN98 4.2 37.5 1.0 O A:HOH347 4.2 44.7 1.0 O A:HOH367 4.3 48.4 1.0 HG1 A:THR97 4.3 39.2 1.0 O A:ASN96 4.3 29.2 1.0 O A:GLN98 4.4 29.4 1.0 CB A:THR97 4.4 29.1 1.0 C A:GLN98 4.8 31.4 1.0 N A:THR97 4.8 26.4 1.0 HD3 A:ARG58 4.8 40.9 1.0 HG21 A:THR97 4.8 37.6 1.0 OG1 A:THR97 4.8 32.6 1.0 CZ A:ARG58 4.9 39.5 1.0 C A:ASN96 5.0 28.2 1.0 HA A:GLN98 5.0 45.0 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Phospholipase C Beta 3 in Complex with PDZ1 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 Phospholipase C Beta 3 in Complex with PDZ1 of NHERF1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:41.7 occ:1.00 H A:GLY64 2.2 23.8 1.0 O A:HOH308 2.6 29.0 1.0 N A:GLY64 3.0 19.9 1.0 O A:ARG87 3.1 23.5 1.0 H A:ASN63 3.1 23.4 1.0 O A:HOH302 3.2 27.1 1.0 N A:ASN63 3.3 19.5 1.0 HB2 A:GLU61 3.3 22.9 1.0 HD11 A:LEU14 3.4 32.5 1.0 HB3 A:GLU61 3.4 22.9 1.0 HA2 A:GLY64 3.5 24.1 1.0 HB2 A:ARG87 3.5 27.1 1.0 HB2 A:LEU89 3.5 23.8 1.0 HA A:ASN63 3.6 23.5 1.0 H A:LEU89 3.7 22.7 1.0 HB3 A:ARG87 3.7 27.1 1.0 C A:ARG87 3.8 21.7 1.0 CA A:ASN63 3.8 19.6 1.0 CB A:GLU61 3.8 19.1 1.0 HD13 A:LEU14 3.8 32.5 1.0 CA A:GLY64 3.8 20.1 1.0 C A:ASN63 3.9 19.2 1.0 C A:VAL62 3.9 20.0 1.0 HA A:VAL62 3.9 23.5 1.0 O A:GLU61 3.9 19.0 1.0 CD1 A:LEU14 3.9 27.1 1.0 C A:GLU61 4.0 18.3 1.0 CB A:ARG87 4.0 22.6 1.0 OE1 A:GLU61 4.1 23.9 1.0 N A:LEU89 4.2 18.9 1.0 HD12 A:LEU14 4.2 32.5 1.0 N A:VAL62 4.2 19.2 1.0 HA A:LEU88 4.2 21.5 1.0 CA A:VAL62 4.2 19.6 1.0 CB A:LEU89 4.4 19.8 1.0 HA3 A:GLY64 4.4 24.1 1.0 N A:LEU88 4.4 20.1 1.0 CA A:ARG87 4.5 19.9 1.0 H A:GLU65 4.5 21.8 1.0 CA A:GLU61 4.6 18.0 1.0 HB3 A:LEU89 4.6 23.8 1.0 O A:VAL62 4.6 19.4 1.0 CA A:LEU88 4.6 17.9 1.0 C A:LEU88 4.6 19.9 1.0 H A:VAL62 4.7 23.0 1.0 C A:GLY64 4.9 19.7 1.0 CA A:LEU89 4.9 17.9 1.0 HD13 A:LEU89 4.9 27.7 1.0 CG A:GLU61 5.0 20.1 1.0 O A:HOH309 5.0 23.8 1.0 CD A:GLU61 5.0 22.2 1.0 HD22 A:LEU89 5.0 28.4 1.0 N A:GLU65 5.0 18.2 1.0

Y.Jiang, S.Wang, J.Holcomb, L.Trescott, X.Guan, Y.Hou, J.Brunzelle, N.Sirinupong, C.Li, Z.Yang. Crystallographic Analysis of NHERF1-Plc Beta 3 Interaction Provides Structural Basis For CXCR2 Signaling in Pancreatic Cancer. Biochem.Biophys.Res.Commun. V. 446 638 2014.
ISSN: ISSN 0006-291X
PubMed: 24642259
DOI: 10.1016/J.BBRC.2014.03.028