Chlorine in PDB 7lhb: Crystal Structure of Bcl-2 in Complex with Prodrug Abbv-167

Protein crystallography data

The structure of Crystal Structure of Bcl-2 in Complex with Prodrug Abbv-167, PDB code: 7lhb was solved by R.A.Judge, A.H.Salem, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 60.61 / 2.07
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 62.362, 49.448, 89.359, 90, 103.63, 90
R / Rfree (%) 20.3 / 23.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Bcl-2 in Complex with Prodrug Abbv-167 (pdb code 7lhb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Bcl-2 in Complex with Prodrug Abbv-167, PDB code: 7lhb:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 7lhb

Go back to Chlorine Binding Sites List in 7lhb
Chlorine binding site 1 out of 3 in the Crystal Structure of Bcl-2 in Complex with Prodrug Abbv-167


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 Bcl-2 in Complex with Prodrug Abbv-167 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl4000

b:49.2
occ:1.00
CL1 A:XZD4000 0.0 49.2 1.0
C18 A:XZD4000 1.7 46.8 1.0
C17 A:XZD4000 2.7 46.4 1.0
C19 A:XZD4000 2.7 45.8 1.0
CZ A:PHE112 3.3 57.5 1.0
CE2 A:PHE112 3.4 57.8 1.0
CG2 A:VAL156 3.6 41.3 1.0
CE1 A:PHE112 3.6 57.5 1.0
C A:GLU152 3.7 35.2 1.0
N A:PHE153 3.7 34.4 1.0
O A:GLU152 3.7 35.8 1.0
CD2 A:PHE112 3.8 56.9 1.0
CA A:PHE153 3.9 34.6 1.0
CB A:GLU152 3.9 35.4 1.0
C16 A:XZD4000 4.0 46.1 1.0
C20 A:XZD4000 4.0 45.8 1.0
CD1 A:PHE112 4.0 56.5 1.0
CG A:PHE112 4.1 55.8 1.0
CE2 A:PHE104 4.1 38.8 1.0
CA A:GLU152 4.4 34.5 1.0
CB A:VAL156 4.5 40.1 1.0
CB A:PHE153 4.5 35.2 1.0
C15 A:XZD4000 4.5 45.9 1.0
O A:ALA149 4.6 36.7 1.0
CD2 A:PHE104 4.9 38.2 1.0
CA A:PHE112 4.9 54.5 1.0

Chlorine binding site 2 out of 3 in 7lhb

Go back to Chlorine Binding Sites List in 7lhb
Chlorine binding site 2 out of 3 in the Crystal Structure of Bcl-2 in Complex with Prodrug Abbv-167


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 Bcl-2 in Complex with Prodrug Abbv-167 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl4000

b:46.4
occ:1.00
CL1 B:XZD4000 0.0 46.4 1.0
C18 B:XZD4000 1.7 42.8 1.0
C17 B:XZD4000 2.7 41.3 1.0
C19 B:XZD4000 2.7 41.7 1.0
N B:PHE153 3.5 32.7 1.0
C B:GLU152 3.6 32.5 1.0
CA B:PHE153 3.6 33.2 1.0
O B:GLU152 3.8 32.3 1.0
CG2 B:VAL156 3.9 37.6 1.0
CB B:GLU152 3.9 31.8 1.0
CD2 B:PHE112 3.9 57.9 1.0
C16 B:XZD4000 4.0 40.0 1.0
C20 B:XZD4000 4.0 40.8 1.0
CE2 B:PHE104 4.1 35.4 1.0
CB B:PHE153 4.2 33.0 1.0
CE2 B:PHE112 4.4 58.6 1.0
CA B:GLU152 4.4 31.2 1.0
O B:ALA149 4.4 33.3 1.0
C15 B:XZD4000 4.5 40.3 1.0
CB B:VAL156 4.6 37.2 1.0
CG B:PHE112 4.7 57.1 1.0
CA B:PHE112 4.7 56.2 1.0
CD2 B:PHE104 4.9 34.8 1.0
CZ B:PHE104 4.9 34.6 1.0
CB B:PHE112 4.9 56.3 1.0
C B:PHE153 5.0 33.4 1.0
OE1 B:GLU152 5.0 45.5 1.0

Chlorine binding site 3 out of 3 in 7lhb

Go back to Chlorine Binding Sites List in 7lhb
Chlorine binding site 3 out of 3 in the Crystal Structure of Bcl-2 in Complex with Prodrug Abbv-167


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 Bcl-2 in Complex with Prodrug Abbv-167 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl4000

b:62.1
occ:1.00
CL1 C:XZD4000 0.0 62.1 1.0
C18 C:XZD4000 1.7 59.4 1.0
C17 C:XZD4000 2.7 58.2 1.0
C19 C:XZD4000 2.7 58.3 1.0
CD2 C:PHE112 3.6 52.8 1.0
CG2 C:VAL156 3.8 50.3 1.0
O C:GLU152 3.9 47.1 1.0
C16 C:XZD4000 4.0 57.4 1.0
C20 C:XZD4000 4.0 57.4 1.0
C C:GLU152 4.0 46.6 1.0
N C:PHE153 4.1 45.8 1.0
CA C:PHE153 4.1 44.1 1.0
CB C:GLU152 4.2 46.7 1.0
CE2 C:PHE112 4.2 53.3 1.0
CE2 C:PHE104 4.3 63.0 1.0
CA C:PHE112 4.3 51.4 1.0
CG C:PHE112 4.4 52.1 1.0
CB C:PHE112 4.5 51.5 1.0
C15 C:XZD4000 4.5 56.9 1.0
CB C:PHE153 4.6 43.2 1.0
CG C:MET115 4.7 49.7 1.0
CA C:GLU152 4.8 46.6 1.0
CB C:MET115 4.8 47.1 1.0
CB C:VAL156 4.8 49.3 1.0
O C:ALA149 4.8 50.3 1.0
CD2 C:PHE104 4.9 62.7 1.0

Reference:

A.H.Salem, Z.F.Tao, O.F.Bueno, J.Chen, S.Chen, R.Edalji, S.W.Elmore, K.M.Fournier, K.C.Harper, R.Hong, G.J.Jenkins, J.Ji, R.A.Judge, J.C.Kalvass, R.C.Klix, Y.Y.Ku, J.D.Leverson, R.A.Marks, K.C.Marsh, R.M.Menon, C.H.Park, D.C.Phillips, Y.M.Pu, S.H.Rosenberg, Y.D.Sanzgiri, A.Y.Sheikh, Y.Shi, D.Stolarik, A.A.Suleiman, X.Wang, G.G.Z.Zhang, N.D.Catron, A.J.Souers. Expanding the Repertoire For "Large Small Molecules" : Prodrug Abbv-167 Efficiently Converts to Venetoclax with Reduced Food Effect in Healthy Volunteers. Mol.Cancer Ther. 2021.
ISSN: ESSN 1538-8514
PubMed: 33785651
DOI: 10.1158/1535-7163.MCT-21-0077
Page generated: Sat Apr 17 15:15:04 2021

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