Chlorine in PDB 5j23: Crystal Structure of Nadph-Dependent Glyoxylate/Hydroxypyruvate Reductase SMC04462 (Smghrb) From Sinorhizobium Meliloti in Complex with 2'-Phospho-Adp-Ribose

The structure of Crystal Structure of Nadph-Dependent Glyoxylate/Hydroxypyruvate Reductase SMC04462 (Smghrb) From Sinorhizobium Meliloti in Complex with 2'-Phospho-Adp-Ribose, PDB code: 5j23 was solved by I.G.Shabalin, O.A.Gasiorowska, K.B.Handing, J.Bonanno, J.Kutner, S.C.Almo, W.Minor, New York Structural Genomics Research Consortium (Nysgrc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.67 / 2.30
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	175.822, 175.822, 136.839, 90.00, 90.00, 120.00
R / Rfree (%)	14.6 / 16.9

The binding sites of Chlorine atom in the Crystal Structure of Nadph-Dependent Glyoxylate/Hydroxypyruvate Reductase SMC04462 (Smghrb) From Sinorhizobium Meliloti in Complex with 2'-Phospho-Adp-Ribose (pdb code 5j23). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Crystal Structure of Nadph-Dependent Glyoxylate/Hydroxypyruvate Reductase SMC04462 (Smghrb) From Sinorhizobium Meliloti in Complex with 2'-Phospho-Adp-Ribose, PDB code: 5j23:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in the Crystal Structure of Nadph-Dependent Glyoxylate/Hydroxypyruvate Reductase SMC04462 (Smghrb) From Sinorhizobium Meliloti in Complex with 2'-Phospho-Adp-Ribose


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 Nadph-Dependent Glyoxylate/Hydroxypyruvate Reductase SMC04462 (Smghrb) From Sinorhizobium Meliloti in Complex with 2'-Phospho-Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:49.7 occ:1.00 O A:HOH633 2.8 46.0 1.0 NH2 A:ARG286 3.0 32.6 1.0 ND2 A:ASN13 3.2 41.8 1.0 O A:HOH576 3.2 45.0 1.0 CB A:ASN13 3.6 41.9 1.0 O A:HOH622 3.6 46.3 1.0 CD A:ARG286 3.7 32.0 1.0 CG A:ASN13 3.8 41.7 1.0 CG A:ARG286 3.9 31.4 1.0 CZ A:PHE70 3.9 43.8 1.0 CB A:ARG286 4.1 31.6 1.0 CD1 C:LEU135 4.1 33.6 1.0 CE1 A:PHE70 4.1 42.9 1.0 CZ A:ARG286 4.1 32.2 1.0 CA A:ASN13 4.2 42.4 1.0 NE A:ARG286 4.4 31.4 1.0 O A:HOH617 4.4 47.0 1.0 CD2 C:LEU135 4.4 32.9 1.0 N A:ASN13 4.5 42.9 1.0 CG C:LEU135 4.8 33.1 1.0 CE2 A:PHE70 4.9 43.9 1.0

Chlorine binding site 2 out of 7 in the Crystal Structure of Nadph-Dependent Glyoxylate/Hydroxypyruvate Reductase SMC04462 (Smghrb) From Sinorhizobium Meliloti in Complex with 2'-Phospho-Adp-Ribose


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 Nadph-Dependent Glyoxylate/Hydroxypyruvate Reductase SMC04462 (Smghrb) From Sinorhizobium Meliloti in Complex with 2'-Phospho-Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:55.5 occ:1.00 NH2 B:ARG286 2.9 33.9 1.0 O B:HOH583 3.0 36.3 1.0 O B:HOH625 3.1 61.8 1.0 ND2 B:ASN13 3.2 39.1 1.0 CB B:ASN13 3.6 36.6 1.0 CD B:ARG286 3.7 32.5 1.0 CG B:ARG286 3.8 32.1 1.0 O B:HOH608 3.9 47.4 1.0 CG B:ASN13 3.9 38.1 1.0 CZ B:PHE70 3.9 33.3 1.0 CD1 D:LEU135 4.0 31.8 1.0 CZ B:ARG286 4.0 34.1 1.0 CB B:ARG286 4.0 31.0 1.0 CE1 B:PHE70 4.1 34.4 1.0 CD2 D:LEU135 4.2 30.0 1.0 CA B:ASN13 4.3 37.8 1.0 NE B:ARG286 4.3 34.5 1.0 O B:HOH602 4.5 46.3 1.0 N B:ASN13 4.5 38.8 1.0 CG D:LEU135 4.6 30.8 1.0 CE2 B:PHE70 4.9 32.7 1.0

Chlorine binding site 3 out of 7 in the Crystal Structure of Nadph-Dependent Glyoxylate/Hydroxypyruvate Reductase SMC04462 (Smghrb) From Sinorhizobium Meliloti in Complex with 2'-Phospho-Adp-Ribose


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 Nadph-Dependent Glyoxylate/Hydroxypyruvate Reductase SMC04462 (Smghrb) From Sinorhizobium Meliloti in Complex with 2'-Phospho-Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:96.1 occ:1.00 O11' B:A2R404 2.9 63.0 0.7 O B:HOH534 3.1 37.9 1.0 NE2 B:HIS277 3.2 36.4 1.0 O B:HOH588 3.8 34.0 1.0 NH1 B:ARG230 3.8 67.4 1.0 O B:HOH541 3.8 50.4 1.0 CD2 B:HIS277 4.0 36.4 1.0 C11' B:A2R404 4.2 61.2 0.7 CE1 B:HIS277 4.3 39.7 1.0 CB B:ALA279 4.4 36.8 1.0 NH2 B:ARG230 4.5 74.5 1.0 CZ B:ARG230 4.6 71.3 1.0 O B:VAL228 4.7 43.0 1.0 C12' B:A2R404 4.7 59.3 0.7 O B:GLY229 4.8 54.3 1.0 CG2 B:VAL100 5.0 36.2 1.0

Chlorine binding site 4 out of 7 in the Crystal Structure of Nadph-Dependent Glyoxylate/Hydroxypyruvate Reductase SMC04462 (Smghrb) From Sinorhizobium Meliloti in Complex with 2'-Phospho-Adp-Ribose


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 Nadph-Dependent Glyoxylate/Hydroxypyruvate Reductase SMC04462 (Smghrb) From Sinorhizobium Meliloti in Complex with 2'-Phospho-Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl402 b:57.2 occ:1.00 NH2 C:ARG286 2.9 36.5 1.0 O C:HOH625 2.9 52.7 1.0 ND2 C:ASN13 3.4 46.4 1.0 O C:HOH573 3.4 41.0 1.0 CD C:ARG286 3.7 33.5 1.0 O C:HOH599 3.7 44.9 1.0 CD1 A:LEU135 3.8 35.7 1.0 CB C:ASN13 3.8 42.9 1.0 CG C:ARG286 3.9 34.2 1.0 CD2 A:LEU135 4.0 34.1 1.0 CZ C:ARG286 4.0 33.9 1.0 CG C:ASN13 4.1 45.1 1.0 CZ C:PHE70 4.1 38.7 1.0 CB C:ARG286 4.1 34.1 1.0 CE1 C:PHE70 4.2 39.7 1.0 NE C:ARG286 4.3 34.1 1.0 CG A:LEU135 4.3 35.3 1.0 O C:HOH619 4.4 47.8 1.0 CA C:ASN13 4.4 41.8 1.0 N C:ASN13 4.5 41.3 1.0

Chlorine binding site 5 out of 7 in the Crystal Structure of Nadph-Dependent Glyoxylate/Hydroxypyruvate Reductase SMC04462 (Smghrb) From Sinorhizobium Meliloti in Complex with 2'-Phospho-Adp-Ribose


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 Nadph-Dependent Glyoxylate/Hydroxypyruvate Reductase SMC04462 (Smghrb) From Sinorhizobium Meliloti in Complex with 2'-Phospho-Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl403 b:97.2 occ:1.00 O11' C:A2R404 2.8 60.4 0.7 O C:HOH512 3.2 55.6 1.0 O C:HOH585 3.3 34.1 1.0 O C:HOH569 3.4 47.4 1.0 NE2 C:HIS277 3.5 46.9 1.0 NH1 C:ARG230 3.6 57.2 1.0 C11' C:A2R404 4.1 53.4 0.7 NH2 C:ARG230 4.2 61.0 1.0 CD2 C:HIS277 4.2 45.9 1.0 CZ C:ARG230 4.4 59.5 1.0 CE1 C:HIS277 4.5 46.8 1.0 O C:HOH591 4.6 52.2 1.0 C12' C:A2R404 4.6 52.1 0.7 CB C:ALA279 4.7 40.6 1.0 O C:VAL228 4.7 38.9 1.0 O C:GLY229 4.8 50.6 1.0 CG1 C:VAL72 4.9 39.6 1.0

Chlorine binding site 6 out of 7 in the Crystal Structure of Nadph-Dependent Glyoxylate/Hydroxypyruvate Reductase SMC04462 (Smghrb) From Sinorhizobium Meliloti in Complex with 2'-Phospho-Adp-Ribose


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 Nadph-Dependent Glyoxylate/Hydroxypyruvate Reductase SMC04462 (Smghrb) From Sinorhizobium Meliloti in Complex with 2'-Phospho-Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl401 b:46.7 occ:1.00 O D:HOH638 3.0 51.1 1.0 ND2 D:ASN13 3.1 42.1 1.0 NH2 D:ARG286 3.1 30.3 1.0 CB D:ASN13 3.6 38.8 1.0 CG D:ASN13 3.8 40.8 1.0 CD1 B:LEU135 3.9 32.4 1.0 CD D:ARG286 3.9 27.1 1.0 CG D:ARG286 4.0 28.4 1.0 CB D:ARG286 4.1 28.3 1.0 CD2 B:LEU135 4.2 31.7 1.0 CA D:ASN13 4.2 38.3 1.0 CZ D:PHE70 4.2 34.4 1.0 CZ D:ARG286 4.2 28.7 1.0 CE1 D:PHE70 4.4 32.7 1.0 N D:ASN13 4.5 37.9 1.0 CG B:LEU135 4.5 32.4 1.0 NE D:ARG286 4.5 27.1 1.0 OD1 D:ASN13 5.0 39.5 1.0

Chlorine binding site 7 out of 7 in the Crystal Structure of Nadph-Dependent Glyoxylate/Hydroxypyruvate Reductase SMC04462 (Smghrb) From Sinorhizobium Meliloti in Complex with 2'-Phospho-Adp-Ribose


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 Nadph-Dependent Glyoxylate/Hydroxypyruvate Reductase SMC04462 (Smghrb) From Sinorhizobium Meliloti in Complex with 2'-Phospho-Adp-Ribose within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl402 b:73.6 occ:1.00 O D:HOH551 3.0 59.2 1.0 O11' D:A2R403 3.1 52.0 0.8 NH1 D:ARG230 3.1 47.2 1.0 NE2 D:HIS277 3.2 41.8 1.0 O D:HOH584 3.7 34.3 1.0 NH2 D:ARG230 3.9 47.9 1.0 CZ D:ARG230 4.0 48.1 1.0 CD2 D:HIS277 4.1 39.6 1.0 CE1 D:HIS277 4.2 42.2 1.0 C11' D:A2R403 4.2 50.8 0.8 O D:GLY229 4.3 39.2 1.0 C12' D:A2R403 4.3 49.2 0.8 O D:VAL228 4.6 41.0 1.0 O12' D:A2R403 4.6 50.7 0.8 CB D:ALA279 4.9 34.5 1.0

J.Kutner, I.G.Shabalin, D.Matelska, K.B.Handing, O.Gasiorowska, P.Sroka, M.W.Gorna, K.Ginalski, K.Wozniak, W.Minor. Structural, Biochemical, and Evolutionary Characterizations of Glyoxylate/Hydroxypyruvate Reductases Show Their Division Into Two Distinct Subfamilies. Biochemistry V. 57 963 2018.
ISSN: ISSN 1520-4995
PubMed: 29309127
DOI: 10.1021/ACS.BIOCHEM.7B01137