Sodium in PDB 8ru1: Chromatin Remodeling Regulator CECR2 with in Crystallo Disulfide Bond

The structure of Chromatin Remodeling Regulator CECR2 with in Crystallo Disulfide Bond, PDB code: 8ru1 was solved by M.Fairhead, C.Strain-Damerell, M.Ye, S.R.Mackinnon, D.Pinkas, E.M.Maclean, L.Koekemoer, D.Damerell, T.Krojer, C.H.Arrowsmith, A.Edwards, C.Bountra, W.Yue, N.Burgess-Brown, B.Marsden, F.Von Delft, Structural Genomicsconsortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.93 / 1.66
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	87.91, 77.2, 78.14, 90, 91.22, 90
R / Rfree (%)	18.3 / 21

The binding sites of Sodium atom in the Chromatin Remodeling Regulator CECR2 with in Crystallo Disulfide Bond (pdb code 8ru1). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 7 binding sites of Sodium where determined in the Chromatin Remodeling Regulator CECR2 with in Crystallo Disulfide Bond, PDB code: 8ru1:
Jump to Sodium binding site number: 1; 2; 3; 4; 5; 6; 7;

Sodium binding site 1 out of 7 in the Chromatin Remodeling Regulator CECR2 with in Crystallo Disulfide Bond


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Chromatin Remodeling Regulator CECR2 with in Crystallo Disulfide Bond within 5.0Å range: probe atom residue distance (Å) B Occ A:Na602 b:45.6 occ:0.83 O A:HOH714 2.4 36.9 1.0 O A:ASN514 2.7 30.0 1.0 O A:HOH741 2.9 35.8 1.0 O A:HOH792 2.9 52.4 1.0 HA A:ASN514 3.2 35.0 1.0 O A:HOH740 3.4 44.5 1.0 HB2 A:SER518 3.5 45.1 0.3 HD22 A:ASN514 3.5 28.8 1.0 HB3 A:SER518 3.5 45.2 0.7 C A:ASN514 3.6 32.1 1.0 HG A:SER518 3.8 46.6 0.3 CA A:ASN514 3.8 29.1 1.0 HB3 A:ASN514 3.9 36.0 1.0 HB2 A:SER518 4.0 45.2 0.7 OG A:SER518 4.0 38.8 0.3 CB A:SER518 4.2 37.6 0.3 CB A:SER518 4.2 37.7 0.7 ND2 A:ASN514 4.3 24.0 1.0 CB A:ASN514 4.4 30.0 1.0 O A:HOH783 4.5 40.9 1.0 HB3 A:SER518 4.7 45.1 0.3 O A:TYR513 4.8 27.2 1.0 HA3 A:GLY515 4.8 42.9 1.0 N A:GLY515 4.8 31.9 1.0 O A:HOH701 4.9 39.2 1.0 CG A:ASN514 4.9 26.9 1.0 O A:HOH774 4.9 40.6 1.0 HD21 A:ASN514 4.9 28.8 1.0 OG A:SER518 5.0 32.4 0.7

Sodium binding site 2 out of 7 in the Chromatin Remodeling Regulator CECR2 with in Crystallo Disulfide Bond


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Chromatin Remodeling Regulator CECR2 with in Crystallo Disulfide Bond within 5.0Å range: probe atom residue distance (Å) B Occ A:Na603 b:25.5 occ:1.00 HZ3 A:LYS512 2.4 37.2 1.0 H A:LYS476 2.5 32.4 1.0 HA A:ILE475 3.0 32.8 1.0 O A:HOH750 3.1 30.8 1.0 HD3 A:LYS512 3.3 31.4 1.0 O A:HOH734 3.3 31.0 1.0 N A:LYS476 3.3 27.0 1.0 NZ A:LYS512 3.3 31.0 1.0 HD13 A:ILE475 3.6 34.2 1.0 HZ2 A:LYS512 3.7 37.2 1.0 HZ1 A:LYS512 3.8 37.2 1.0 O A:ILE474 3.8 31.7 1.0 HG23 A:ILE475 3.9 29.9 1.0 CB A:LYS476 3.9 37.6 1.0 CA A:ILE475 3.9 27.4 1.0 HE2 A:LYS512 3.9 35.1 1.0 CE A:LYS512 4.0 29.3 1.0 HD12 A:ILE475 4.0 34.2 1.0 CD A:LYS512 4.0 26.1 1.0 C A:ILE475 4.1 26.9 1.0 H A:ALA477 4.1 34.8 1.0 CA A:LYS476 4.2 30.7 1.0 CD1 A:ILE475 4.3 28.5 1.0 HD2 A:LYS512 4.3 31.4 1.0 O A:HOH759 4.3 35.7 1.0 OD1 A:ASN509 4.4 24.0 1.0 O A:HOH753 4.5 37.8 1.0 CG2 A:ILE475 4.6 25.0 1.0 O A:HOH803 4.7 36.3 1.0 C A:ILE474 4.8 33.6 1.0 CB A:ILE475 4.8 24.6 1.0 HG22 A:ILE475 4.8 29.9 1.0 N A:ILE475 4.8 27.8 1.0 N A:ALA477 4.8 29.0 1.0 HE3 A:LYS512 4.9 35.1 1.0 HA A:LYS476 4.9 36.8 1.0 HD11 A:ILE475 5.0 34.2 1.0

Sodium binding site 3 out of 7 in the Chromatin Remodeling Regulator CECR2 with in Crystallo Disulfide Bond


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 3 of Chromatin Remodeling Regulator CECR2 with in Crystallo Disulfide Bond within 5.0Å range: probe atom residue distance (Å) B Occ A:Na604 b:29.3 occ:1.00 HH11 A:ARG533 2.4 39.9 1.0 HH21 A:ARG529 2.5 43.8 1.0 HZ3 D:TRP457 2.8 36.6 1.0 O D:HOH718 2.9 35.8 1.0 HA D:PRO458 3.0 33.0 1.0 HD2 A:ARG529 3.0 39.6 1.0 HB3 A:ARG529 3.1 37.8 1.0 HD3 A:ARG533 3.1 34.4 1.0 HE3 D:TRP457 3.1 31.2 1.0 NH1 A:ARG533 3.2 33.2 1.0 NH2 A:ARG529 3.2 36.5 1.0 HH12 A:ARG533 3.5 39.9 1.0 HH22 A:ARG529 3.5 43.8 1.0 CZ3 D:TRP457 3.5 30.5 1.0 HG3 A:ARG533 3.7 33.1 1.0 CE3 D:TRP457 3.7 26.0 1.0 O D:HOH714 3.8 35.4 1.0 HE1 D:TYR467 3.8 45.6 1.0 O D:HOH728 3.8 27.6 1.0 CA D:PRO458 3.9 27.5 1.0 CD A:ARG529 3.9 33.0 1.0 CD A:ARG533 4.0 28.7 1.0 CB A:ARG529 4.0 31.5 1.0 HG2 A:ARG533 4.0 33.1 1.0 CG A:ARG533 4.1 27.6 1.0 O D:TRP457 4.1 26.8 1.0 CE1 D:TYR467 4.1 38.0 1.0 HB3 D:PRO458 4.3 33.5 1.0 HG2 A:ARG529 4.3 44.6 1.0 CZ A:ARG533 4.3 29.0 1.0 CZ A:ARG529 4.3 32.3 1.0 CG A:ARG529 4.4 37.2 1.0 OH D:TYR467 4.4 33.1 1.0 CZ D:TYR467 4.5 35.9 1.0 HB2 A:ARG529 4.5 37.8 1.0 O D:PRO458 4.5 27.2 1.0 H2 D:GOL601 4.6 60.0 1.0 HD3 A:ARG529 4.6 39.6 1.0 C D:PRO458 4.6 29.4 1.0 NE A:ARG529 4.6 31.1 1.0 NE A:ARG533 4.6 29.7 1.0 HD2 A:ARG533 4.7 34.4 1.0 N D:PRO458 4.7 25.0 1.0 CB D:PRO458 4.7 27.9 1.0 C D:TRP457 4.7 26.0 1.0 O A:ARG529 4.8 29.3 1.0 CH2 D:TRP457 4.8 25.9 1.0 CD1 D:TYR467 4.8 31.9 1.0 HH D:TYR467 4.9 39.7 1.0 CA A:ARG529 5.0 27.4 1.0 HD1 D:TYR467 5.0 38.2 1.0

Sodium binding site 4 out of 7 in the Chromatin Remodeling Regulator CECR2 with in Crystallo Disulfide Bond


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 4 of Chromatin Remodeling Regulator CECR2 with in Crystallo Disulfide Bond within 5.0Å range: probe atom residue distance (Å) B Occ A:Na605 b:35.2 occ:1.00 HH21 A:ARG533 2.3 36.0 1.0 O A:HOH746 2.6 45.5 1.0 HG A:CYS530 2.7 36.8 1.0 HD2 A:HIS453 3.0 33.8 1.0 HB3 D:TYR467 3.0 45.7 1.0 NH2 A:ARG533 3.2 30.0 1.0 O A:HOH744 3.2 39.8 1.0 O D:HOH716 3.4 49.1 1.0 HE A:ARG533 3.5 35.7 1.0 HH22 A:ARG533 3.6 36.0 1.0 SG A:CYS530 3.8 30.7 1.0 CB D:TYR467 3.9 38.1 1.0 CD2 A:HIS453 3.9 28.1 1.0 HB2 D:TYR467 4.0 45.7 1.0 HG13 A:VAL449 4.0 40.5 1.0 HB2 A:CYS530 4.0 30.6 1.0 HG12 A:VAL449 4.1 40.5 1.0 CZ A:ARG533 4.1 29.0 1.0 NE A:ARG533 4.2 29.7 1.0 HA A:CYS530 4.3 30.4 1.0 HD2 D:TYR467 4.3 37.3 1.0 CG1 A:VAL449 4.4 33.8 1.0 CB A:CYS530 4.4 25.5 1.0 HB2 A:HIS453 4.4 35.6 1.0 HG11 A:VAL449 4.4 40.5 1.0 HA D:TYR467 4.5 39.1 1.0 CG D:TYR467 4.8 32.0 1.0 CA D:TYR467 4.8 32.6 1.0 CD2 D:TYR467 4.8 31.1 1.0 HA A:HIS453 4.8 36.7 1.0 CG A:HIS453 4.9 30.3 1.0 CA A:CYS530 4.9 25.3 1.0 NE2 A:HIS453 4.9 32.5 1.0 HE2 A:HIS453 4.9 39.0 1.0

Sodium binding site 5 out of 7 in the Chromatin Remodeling Regulator CECR2 with in Crystallo Disulfide Bond


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 5 of Chromatin Remodeling Regulator CECR2 with in Crystallo Disulfide Bond within 5.0Å range: probe atom residue distance (Å) B Occ B:Na602 b:26.4 occ:1.00 HZ3 B:LYS512 2.4 41.3 1.0 H B:LYS476 2.5 37.7 1.0 HA B:ILE475 3.0 31.7 1.0 O B:HOH739 3.1 27.8 1.0 NZ B:LYS512 3.2 34.4 1.0 HD3 B:LYS512 3.3 32.1 1.0 O B:HOH729 3.3 29.1 1.0 N B:LYS476 3.3 31.4 1.0 HZ2 B:LYS512 3.5 41.3 1.0 HD13 B:ILE475 3.7 34.8 1.0 HZ1 B:LYS512 3.8 41.3 1.0 O B:ILE474 3.8 31.0 1.0 HD2 B:LYS512 3.8 32.1 1.0 CD B:LYS512 3.8 26.8 1.0 CB B:LYS476 3.9 30.2 1.0 CA B:ILE475 3.9 26.4 1.0 HG23 B:ILE475 4.0 32.5 1.0 CE B:LYS512 4.0 28.6 1.0 HD12 B:ILE475 4.1 34.8 1.0 HE2 B:LYS512 4.1 34.3 1.0 C B:ILE475 4.1 29.2 1.0 H B:ALA477 4.1 33.2 1.0 CA B:LYS476 4.2 28.6 1.0 CD1 B:ILE475 4.3 29.0 1.0 OD1 B:ASN509 4.4 24.5 1.0 O B:HOH758 4.4 32.7 1.0 O B:HOH720 4.5 39.4 1.0 CG2 B:ILE475 4.7 27.1 1.0 C B:ILE474 4.7 28.6 1.0 O B:HOH781 4.7 31.8 1.0 CB B:ILE475 4.8 26.4 1.0 N B:ILE475 4.8 25.7 1.0 N B:ALA477 4.8 27.7 1.0 HE3 B:LYS512 4.9 34.3 1.0 HG22 B:ILE475 4.9 32.5 1.0 HA B:LYS476 4.9 34.3 1.0

Sodium binding site 6 out of 7 in the Chromatin Remodeling Regulator CECR2 with in Crystallo Disulfide Bond


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 6 of Chromatin Remodeling Regulator CECR2 with in Crystallo Disulfide Bond within 5.0Å range: probe atom residue distance (Å) B Occ C:Na602 b:33.8 occ:0.71 HG C:CYS494 2.1 43.4 1.0 O C:HOH722 2.4 37.2 1.0 O C:HOH730 2.4 43.0 1.0 O C:LEU492 2.5 31.1 1.0 HA C:LEU492 3.2 33.9 1.0 SG C:CYS494 3.2 36.2 1.0 C C:LEU492 3.3 30.8 1.0 CA C:LEU492 3.8 28.3 1.0 H C:CYS494 3.8 36.4 1.0 HB3 C:LEU492 4.1 35.6 1.0 N C:CYS494 4.2 30.4 1.0 O C:HOH738 4.3 40.9 1.0 OE1 C:GLU498 4.4 36.6 1.0 N C:TYR493 4.4 29.3 1.0 HB2 C:CYS494 4.4 41.0 1.0 CB C:CYS494 4.4 34.2 1.0 O C:GLY491 4.4 35.7 1.0 CB C:LEU492 4.5 29.6 1.0 HA C:TYR493 4.5 34.4 1.0 HD22 C:LEU492 4.6 45.2 1.0 C C:TYR493 4.7 33.9 1.0 CA C:TYR493 4.8 28.6 1.0 CA C:CYS494 4.8 31.1 1.0 HD23 C:LEU492 4.8 45.2 1.0 HA C:CYS494 4.9 37.3 1.0 N C:LEU492 4.9 32.1 1.0

Sodium binding site 7 out of 7 in the Chromatin Remodeling Regulator CECR2 with in Crystallo Disulfide Bond


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 7 of Chromatin Remodeling Regulator CECR2 with in Crystallo Disulfide Bond within 5.0Å range: probe atom residue distance (Å) B Occ D:Na603 b:47.3 occ:1.00 HG D:SER482 1.9 39.7 0.8 O D:HOH705 2.3 45.9 1.0 O D:HOH738 2.4 38.2 1.0 HB2 D:SER482 2.6 38.9 0.2 OG D:SER482 2.7 33.0 0.8 O D:HOH701 2.7 46.5 1.0 HB2 D:SER482 3.4 38.9 0.8 CB D:SER482 3.5 32.4 0.2 CB D:SER482 3.5 32.4 0.8 HB3 D:SER482 3.5 38.9 0.2 HA D:SER482 3.6 35.6 0.8 HA D:SER482 3.6 35.7 0.2 OE1 D:GLU485 3.7 51.3 1.0 HE3 D:LYS486 3.9 53.6 1.0 CA D:SER482 4.1 29.8 0.2 CA D:SER482 4.1 29.6 0.8 HB3 D:SER482 4.4 38.9 0.8 O D:HOH712 4.4 44.5 1.0 OE1 D:GLU461 4.5 39.5 1.0 O D:HOH746 4.5 42.2 1.0 OG D:SER482 4.5 33.8 0.2 HE2 D:LYS486 4.6 53.6 1.0 O D:SER482 4.6 28.8 1.0 CE D:LYS486 4.7 44.7 1.0 HB2 D:GLU485 4.8 44.1 1.0 C D:SER482 4.8 31.3 1.0 CD D:GLU485 4.9 47.3 1.0 HG3 D:LYS486 4.9 41.3 1.0 HZ1 D:LYS486 4.9 59.3 1.0

M.Fairhead, C.Strain-Damerell, M.Ye, S.R.Mackinnon, D.Pinkas, E.M.Maclean, D.Damerell, T.Krojer, W.Yue, N.Burgess-Brown, B.Marsden, F.Von Delft. A Fast, Parallel Method For Efficiently Exploring Crystallization Behaviour of Large Numbers of Protein Variants To Be Published.