Chlorine in PDB 1k6x: Crystal Structure of Nmra, A Negative Transcriptional Regulator in Complex with Nad at 1.5 A Resolution (Trigonal Form)

The structure of Crystal Structure of Nmra, A Negative Transcriptional Regulator in Complex with Nad at 1.5 A Resolution (Trigonal Form), PDB code: 1k6x was solved by D.K.Stammers, J.Ren, K.Leslie, C.E.Nichols, H.K.Lamb, S.Cocklin, A.Dodds, A.R.Hawkins, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.03 / 1.50
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	76.690, 76.690, 104.480, 90.00, 90.00, 120.00
R / Rfree (%)	18.9 / 22.2

The binding sites of Chlorine atom in the Crystal Structure of Nmra, A Negative Transcriptional Regulator in Complex with Nad at 1.5 A Resolution (Trigonal Form) (pdb code 1k6x). 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 Nmra, A Negative Transcriptional Regulator in Complex with Nad at 1.5 A Resolution (Trigonal Form), PDB code: 1k6x:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of Nmra, A Negative Transcriptional Regulator in Complex with Nad at 1.5 A Resolution (Trigonal Form)


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 Nmra, A Negative Transcriptional Regulator in Complex with Nad at 1.5 A Resolution (Trigonal Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl360 b:14.6 occ:1.00 O A:HOH690 3.0 24.0 1.0 N A:LYS6 3.2 13.0 1.0 O A:HOH628 3.2 44.5 1.0 CE1 A:HIS30 3.4 11.5 1.0 CB A:LYS6 3.7 12.5 1.0 CG A:LYS6 3.9 14.7 1.0 CD A:LYS6 3.9 13.8 1.0 CA A:LYS5 3.9 13.7 1.0 CA A:LYS6 4.0 13.8 1.0 C A:LYS5 4.0 15.0 1.0 CD A:LYS5 4.1 21.4 1.0 CD1 A:LEU76 4.2 9.8 1.0 ND1 A:HIS30 4.2 12.7 1.0 NE2 A:HIS30 4.3 13.4 1.0 O A:HOH993 4.4 52.6 1.0 O A:GLN4 4.4 26.2 1.0 CE A:LYS6 4.6 17.6 1.0 CB A:LYS5 4.7 18.1 1.0 O A:LYS6 4.9 14.5 1.0 N A:LYS5 4.9 20.0 1.0 C A:LYS6 4.9 14.7 1.0 O A:HOH960 5.0 14.6 1.0

Chlorine binding site 2 out of 6 in the Crystal Structure of Nmra, A Negative Transcriptional Regulator in Complex with Nad at 1.5 A Resolution (Trigonal Form)


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 Nmra, A Negative Transcriptional Regulator in Complex with Nad at 1.5 A Resolution (Trigonal Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl361 b:14.9 occ:1.00 O A:VAL53 2.5 14.3 1.0 O A:HOH1095 2.6 65.4 1.0 O A:GLN48 2.7 17.1 1.0 O A:ILE50 2.7 14.3 1.0 O A:HOH521 3.0 28.1 1.0 C A:ILE50 3.6 13.6 1.0 C A:GLN48 3.7 13.9 1.0 C A:VAL53 3.7 15.2 1.0 O A:HOH419 3.8 13.7 1.0 O A:HOH441 4.0 16.4 1.0 O A:PRO51 4.0 20.9 1.0 CA A:PRO51 4.0 17.2 1.0 O A:HOH509 4.1 27.7 1.0 N A:PRO51 4.2 21.6 1.0 C A:PRO51 4.2 19.2 1.0 N A:ILE50 4.3 13.2 1.0 CA A:GLN48 4.3 12.4 1.0 N A:VAL53 4.4 13.1 1.0 CA A:VAL53 4.4 10.3 1.0 O A:LEU47 4.5 15.6 1.0 CB A:VAL53 4.6 13.3 1.0 CA A:ILE50 4.6 12.2 1.0 C A:ALA49 4.6 15.0 1.0 N A:ALA49 4.7 13.5 1.0 N A:THR54 4.7 12.1 1.0 CA A:ALA49 4.9 10.3 1.0 CA A:THR54 4.9 12.0 1.0

Chlorine binding site 3 out of 6 in the Crystal Structure of Nmra, A Negative Transcriptional Regulator in Complex with Nad at 1.5 A Resolution (Trigonal Form)


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 Nmra, A Negative Transcriptional Regulator in Complex with Nad at 1.5 A Resolution (Trigonal Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl362 b:25.5 occ:1.00 O A:HOH953 2.3 14.6 1.0 O A:LEU141 2.8 13.4 1.0 O A:ARG139 2.8 19.6 1.0 O A:HOH1044 2.8 45.4 1.0 O A:HOH959 3.0 38.7 1.0 O A:LEU143 3.6 19.0 1.0 C A:ARG139 3.8 20.5 1.0 O A:HOH527 3.9 20.9 1.0 C A:LEU141 4.0 16.6 1.0 N A:LEU143 4.4 16.5 1.0 N A:LEU141 4.4 17.4 1.0 CA A:ARG139 4.5 18.6 1.0 O A:HOH939 4.5 36.8 1.0 C A:LEU143 4.5 20.3 1.0 OD1 A:ASN212 4.5 16.2 1.0 O A:VAL138 4.6 18.3 1.0 N A:GLN140 4.7 17.8 1.0 OG A:SER145 4.7 17.4 1.0 C A:GLN140 4.8 17.5 1.0 CA A:GLY142 4.8 12.4 1.0 CA A:LEU141 4.8 15.8 1.0 ND2 A:ASN212 4.9 23.7 1.0 N A:GLY142 4.9 13.0 1.0

Chlorine binding site 4 out of 6 in the Crystal Structure of Nmra, A Negative Transcriptional Regulator in Complex with Nad at 1.5 A Resolution (Trigonal Form)


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 Nmra, A Negative Transcriptional Regulator in Complex with Nad at 1.5 A Resolution (Trigonal Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl363 b:35.3 occ:1.00 N A:ASN253 2.9 13.2 1.0 CA A:VAL252 3.6 15.3 1.0 CB A:ASN253 3.7 13.0 1.0 CB A:VAL252 3.7 14.5 1.0 C A:VAL252 3.7 12.4 1.0 CG A:ASN253 3.8 16.0 1.0 CA A:ASN253 3.9 13.5 1.0 ND2 A:ASN253 4.1 12.6 1.0 OD1 A:ASN253 4.2 19.7 1.0 CG1 A:VAL252 4.2 11.5 1.0 O A:ASN253 4.6 14.9 1.0 C A:ASN253 4.7 17.5 1.0 O A:VAL252 4.9 14.4 1.0 CG2 A:VAL252 5.0 16.0 1.0 N A:VAL252 5.0 20.1 1.0

Chlorine binding site 5 out of 6 in the Crystal Structure of Nmra, A Negative Transcriptional Regulator in Complex with Nad at 1.5 A Resolution (Trigonal Form)


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 Nmra, A Negative Transcriptional Regulator in Complex with Nad at 1.5 A Resolution (Trigonal Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:18.7 occ:1.00 OG1 A:THR14 3.0 14.1 1.0 O A:HOH511 3.1 20.5 1.0 N A:HIS37 3.5 14.2 1.0 N A:THR14 3.5 11.0 1.0 CA A:VAL36 3.6 11.9 1.0 CA A:ASN12 3.7 13.5 1.0 N A:ALA13 3.8 15.8 1.0 C A:ASN12 3.8 16.1 1.0 CB A:THR14 3.8 16.7 1.0 CG2 A:THR14 3.8 13.0 1.0 CB A:VAL36 4.0 16.8 1.0 CD2 A:HIS37 4.0 33.5 1.0 C A:VAL36 4.1 15.5 1.0 CG1 A:VAL36 4.2 16.1 1.0 CA A:THR14 4.2 13.0 1.0 C1B A:NAD400 4.3 61.3 1.0 OD1 A:ASN12 4.3 23.4 1.0 O4B A:NAD400 4.3 51.1 1.0 O A:GLN35 4.4 10.4 1.0 O A:ASN12 4.4 12.8 1.0 CB A:HIS37 4.5 15.3 1.0 C A:ALA13 4.5 12.2 1.0 CB A:ASN12 4.6 13.7 1.0 CA A:ALA13 4.6 15.1 1.0 CA A:HIS37 4.6 18.3 1.0 N A:ASN12 4.6 12.2 1.0 CG A:HIS37 4.7 30.9 1.0 N9A A:NAD400 4.7 70.9 1.0 N A:VAL36 4.8 9.9 1.0 N A:GLY15 4.8 12.2 1.0 O A:HOH563 4.9 26.7 1.0 C A:THR14 4.9 13.7 1.0 O A:HOH702 4.9 29.1 1.0 CG A:ASN12 5.0 27.6 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of Nmra, A Negative Transcriptional Regulator in Complex with Nad at 1.5 A Resolution (Trigonal Form)


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 Nmra, A Negative Transcriptional Regulator in Complex with Nad at 1.5 A Resolution (Trigonal Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:24.5 occ:1.00 O A:LYS40 2.7 22.8 1.0 O A:SER38 2.7 16.7 1.0 O A:HOH511 2.7 20.5 1.0 OG A:SER38 2.7 20.4 1.0 O A:HOH563 2.9 26.7 1.0 O A:HOH778 3.1 40.2 1.0 C A:SER38 3.5 18.3 1.0 O A:HOH514 3.6 20.6 1.0 C A:LYS40 3.8 19.7 1.0 CB A:SER38 3.9 20.9 1.0 O A:HOH702 3.9 29.1 1.0 CA A:SER38 4.1 17.9 1.0 N A:SER38 4.1 17.3 1.0 N A:LYS40 4.1 19.7 1.0 CG A:LYS40 4.3 27.4 1.0 CB A:ALA44 4.3 15.0 1.0 CA A:LYS40 4.5 20.6 1.0 CG2 A:THR14 4.5 13.0 1.0 N A:LEU39 4.5 17.2 1.0 C A:LEU39 4.6 17.9 1.0 O A:HOH747 4.6 39.1 1.0 N A:GLY41 4.8 22.5 1.0 O A:HOH611 4.8 26.0 1.0 O A:HOH779 4.9 48.6 1.0 CA A:GLY41 4.9 18.2 1.0 CA A:LEU39 4.9 12.8 1.0 OG1 A:THR14 4.9 14.1 1.0

D.K.Stammers, J.Ren, K.Leslie, C.E.Nichols, H.K.Lamb, S.Cocklin, A.Dodds, A.R.Hawkins. The Structure of the Negative Transcriptional Regulator Nmra Reveals A Structural Superfamily Which Includes the Short-Chain Dehydrogenase/Reductases. Embo J. V. 20 6619 2002.
ISSN: ISSN 0261-4189
PubMed: 11726498
DOI: 10.1093/EMBOJ/20.23.6619