Chlorine in PDB 8gla: Co-Crystal Structure of Capcna Bound to the AOH1996 Derivative, AOH1996-1LE

The structure of Co-Crystal Structure of Capcna Bound to the AOH1996 Derivative, AOH1996-1LE, PDB code: 8gla was solved by J.Jossart, J.J.Perry, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.59 / 3.77
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	199.492, 199.492, 129.413, 90, 90, 120
R / Rfree (%)	20.5 / 26

The binding sites of Chlorine atom in the Co-Crystal Structure of Capcna Bound to the AOH1996 Derivative, AOH1996-1LE (pdb code 8gla). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Co-Crystal Structure of Capcna Bound to the AOH1996 Derivative, AOH1996-1LE, PDB code: 8gla:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in the Co-Crystal Structure of Capcna Bound to the AOH1996 Derivative, AOH1996-1LE


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Co-Crystal Structure of Capcna Bound to the AOH1996 Derivative, AOH1996-1LE within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:96.9 occ:1.00 N A:ASN24 3.4 93.1 1.0 N A:SER42 3.9 88.0 1.0 CB A:ASN24 3.9 95.6 1.0 CB A:SER42 4.0 100.2 1.0 CA A:ILE23 4.2 83.3 1.0 CA A:ASN24 4.2 92.7 1.0 CA A:SER42 4.2 90.2 1.0 C A:ILE23 4.3 90.2 1.0 C A:ASP41 4.5 88.1 1.0 O A:LEU22 4.6 86.0 1.0 CG A:ASN24 4.6 110.0 1.0 N A:GLU25 4.7 94.8 1.0 CA A:ASP41 4.8 86.7 1.0 O A:MET40 4.9 97.3 1.0 CB A:ILE23 4.9 79.6 1.0 OG A:SER42 4.9 107.6 1.0 C A:ASN24 5.0 94.3 1.0

Chlorine binding site 2 out of 8 in the Co-Crystal Structure of Capcna Bound to the AOH1996 Derivative, AOH1996-1LE


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Co-Crystal Structure of Capcna Bound to the AOH1996 Derivative, AOH1996-1LE within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:82.6 occ:1.00 NH2 A:ARG53 2.6 106.9 1.0 ND1 A:HIS246 2.7 112.1 1.0 NH1 A:ARG53 3.3 99.9 1.0 CZ A:ARG53 3.4 107.4 1.0 CE1 A:HIS246 3.4 113.3 1.0 NZ A:LYS240 3.7 109.4 1.0 CG A:HIS246 3.9 106.8 1.0 CB A:HIS246 4.4 95.3 1.0 NE2 A:HIS246 4.7 110.6 1.0 NE A:ARG53 4.7 103.4 1.0 C A:GLY245 4.7 91.8 1.0 O A:GLY245 4.7 89.8 1.0 CA A:GLY245 4.9 91.8 1.0 CE A:LYS240 4.9 117.5 1.0 CD2 A:HIS246 4.9 101.3 1.0

Chlorine binding site 3 out of 8 in the Co-Crystal Structure of Capcna Bound to the AOH1996 Derivative, AOH1996-1LE


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Co-Crystal Structure of Capcna Bound to the AOH1996 Derivative, AOH1996-1LE within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl304 b:90.1 occ:1.00 N B:ASN24 3.5 90.9 1.0 CB B:ASN24 4.1 88.5 1.0 CA B:ILE23 4.1 86.5 1.0 N B:SER42 4.2 90.0 1.0 C B:ILE23 4.3 90.3 1.0 CA B:ASN24 4.3 89.9 1.0 O B:MET40 4.3 93.2 1.0 CB B:ILE23 4.5 83.9 1.0 CG B:ASN24 4.5 99.3 1.0 O31 B:ZQZ303 4.5 98.7 1.0 C B:ASP41 4.5 91.6 1.0 CG B:GLU25 4.5 86.2 1.0 CG2 B:ILE23 4.5 87.5 1.0 N B:GLU25 4.6 85.9 1.0 CA B:ASP41 4.6 89.2 1.0 CB B:SER42 4.6 94.1 1.0 CA B:SER42 4.7 91.9 1.0 OD1 B:ASN24 4.9 96.7 1.0 C B:ASN24 4.9 87.2 1.0 O B:LEU22 4.9 83.1 1.0 ND2 B:ASN24 5.0 109.5 1.0

Chlorine binding site 4 out of 8 in the Co-Crystal Structure of Capcna Bound to the AOH1996 Derivative, AOH1996-1LE


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Co-Crystal Structure of Capcna Bound to the AOH1996 Derivative, AOH1996-1LE within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl305 b:85.2 occ:1.00 NH2 B:ARG53 3.0 94.2 1.0 NH1 B:ARG53 3.1 106.0 1.0 CE B:LYS240 3.4 97.5 1.0 CZ B:ARG53 3.5 108.0 1.0 CD2 B:HIS246 3.5 92.6 1.0 CG B:HIS246 4.0 90.4 1.0 NZ B:LYS240 4.1 105.0 1.0 CB B:HIS246 4.1 85.0 1.0 C B:GLY245 4.4 91.9 1.0 O B:GLY245 4.4 92.3 1.0 NE2 B:HIS246 4.4 102.9 1.0 CD B:LYS240 4.6 97.2 1.0 CA B:GLY245 4.7 89.8 1.0 N B:HIS246 4.7 91.8 1.0 NE B:ARG53 4.8 114.0 1.0 OE2 B:GLU238 5.0 95.5 1.0

Chlorine binding site 5 out of 8 in the Co-Crystal Structure of Capcna Bound to the AOH1996 Derivative, AOH1996-1LE


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Co-Crystal Structure of Capcna Bound to the AOH1996 Derivative, AOH1996-1LE within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:83.6 occ:1.00 N C:ASN24 3.9 94.9 1.0 N C:GLU25 4.1 106.0 1.0 N C:SER42 4.2 96.4 1.0 CB C:ASN24 4.2 109.6 1.0 CB C:SER42 4.3 110.3 1.0 O C:MET40 4.4 94.5 1.0 CA C:SER42 4.5 98.7 1.0 CA C:ASN24 4.5 103.1 1.0 O C:GLU25 4.5 102.7 1.0 CG2 C:ILE23 4.6 97.8 1.0 C C:ASP41 4.7 96.0 1.0 C C:ASN24 4.8 105.8 1.0 OG C:SER42 4.8 108.3 1.0 C C:ILE23 4.8 95.5 1.0 CA C:ILE23 4.8 86.4 1.0

Chlorine binding site 6 out of 8 in the Co-Crystal Structure of Capcna Bound to the AOH1996 Derivative, AOH1996-1LE


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Co-Crystal Structure of Capcna Bound to the AOH1996 Derivative, AOH1996-1LE within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:93.0 occ:1.00 NH2 C:ARG53 2.5 110.6 1.0 NZ C:LYS240 2.6 109.6 1.0 ND1 C:HIS246 3.4 100.4 1.0 CZ C:ARG53 3.8 119.5 1.0 CE C:LYS240 3.8 107.6 1.0 CD C:LYS240 4.2 100.9 1.0 CE1 C:HIS246 4.3 101.7 1.0 CG C:HIS246 4.3 98.8 1.0 CB C:HIS246 4.4 95.9 1.0 NH1 C:ARG53 4.5 115.1 1.0 NE C:ARG53 4.7 116.9 1.0 OE2 C:GLU238 4.7 94.7 1.0

Chlorine binding site 7 out of 8 in the Co-Crystal Structure of Capcna Bound to the AOH1996 Derivative, AOH1996-1LE


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Co-Crystal Structure of Capcna Bound to the AOH1996 Derivative, AOH1996-1LE within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl301 b:108.1 occ:1.00 NZ D:LYS240 3.0 108.9 1.0 ND1 D:HIS246 3.3 104.2 1.0 CE D:LYS240 3.3 110.9 1.0 NH1 D:ARG53 4.0 118.5 1.0 C D:GLY245 4.2 92.8 1.0 O D:GLY245 4.2 101.0 1.0 CE1 D:HIS246 4.2 109.0 1.0 CA D:GLY245 4.3 87.9 1.0 CG D:HIS246 4.3 99.4 1.0 CB D:HIS246 4.4 92.2 1.0 CD D:LYS240 4.6 98.8 1.0 N D:HIS246 4.7 90.1 1.0

Chlorine binding site 8 out of 8 in the Co-Crystal Structure of Capcna Bound to the AOH1996 Derivative, AOH1996-1LE


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Co-Crystal Structure of Capcna Bound to the AOH1996 Derivative, AOH1996-1LE within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl302 b:81.7 occ:1.00 N D:ASN24 3.6 93.9 1.0 CG D:GLU25 3.9 109.1 1.0 N D:SER42 4.1 98.3 1.0 OE2 D:GLU25 4.1 116.4 1.0 CB D:ASN24 4.1 91.4 1.0 CB D:SER42 4.2 104.7 1.0 CA D:ASN24 4.4 93.4 1.0 N D:GLU25 4.4 105.1 1.0 O D:MET40 4.4 86.3 1.0 CA D:SER42 4.5 99.8 1.0 CA D:ILE23 4.5 89.0 1.0 CD D:GLU25 4.5 110.1 1.0 C D:ILE23 4.6 94.5 1.0 C D:ASN24 4.8 99.0 1.0 CG D:ASN24 4.8 105.7 1.0 OG D:SER42 4.8 103.4 1.0 C D:ASP41 4.8 88.1 1.0 ND2 D:ASN24 4.8 114.1 1.0 O D:GLU25 4.9 103.9 1.0 CB D:ILE23 5.0 88.7 1.0

L.Gu, M.Li, C.M.Li, P.Haratipour, R.Lingeman, M.Gutova, L.Flores, C.Hyde, J.Jossart, N.Kenjic, H.Li, V.Chung, H.Li, B.Lomenick, R.J.Hickey, J.J.Perry, D.D.Von Hoff, T.W.Synold, D.Horne, K.S.Aboody, Y.Liu, L.H.Malkas. Small Molecule Targeting of Transcription-Replication Conflict For Selective Chemotherapy Cell Chem Biol 2023.
ISSN: ESSN 2451-9456