Chlorine in PDB 6udu: X-Ray Co-Crystal Structure of Compound 8 Bound to Human Mcl-1

Protein crystallography data

The structure of X-Ray Co-Crystal Structure of Compound 8 Bound to Human Mcl-1, PDB code: 6udu was solved by X.Huang, D.Whittington, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.71 / 1.75
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 43.510, 89.427, 84.874, 90.00, 90.00, 90.00
R / Rfree (%) 18.9 / 22.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Co-Crystal Structure of Compound 8 Bound to Human Mcl-1 (pdb code 6udu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the X-Ray Co-Crystal Structure of Compound 8 Bound to Human Mcl-1, PDB code: 6udu:

Chlorine binding site 1 out of 1 in 6udu

Go back to Chlorine Binding Sites List in 6udu
Chlorine binding site 1 out of 1 in the X-Ray Co-Crystal Structure of Compound 8 Bound to Human Mcl-1


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Co-Crystal Structure of Compound 8 Bound to Human Mcl-1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:38.6
occ:1.00
CL1 A:Q4Y401 0.0 38.6 1.0
C2 A:Q4Y401 1.7 27.0 1.0
C3 A:Q4Y401 2.7 24.6 1.0
C1 A:Q4Y401 2.7 24.4 1.0
CD1 A:LEU290 3.2 29.7 1.0
CD1 A:ILE294 3.7 24.5 1.0
CA A:GLY271 3.8 23.8 1.0
CG1 A:ILE294 3.8 23.5 1.0
C6 A:Q4Y401 4.0 23.0 1.0
C4 A:Q4Y401 4.0 23.0 1.0
CG A:LEU290 4.0 30.4 1.0
SD A:MET250 4.0 33.5 1.0
CD1 A:LEU246 4.3 27.7 1.0
CD2 A:LEU290 4.3 30.4 1.0
CG2 A:VAL274 4.4 25.0 1.0
N A:GLY271 4.4 23.1 1.0
CE A:MET250 4.4 33.3 1.0
C5 A:Q4Y401 4.5 23.6 1.0
CB A:VAL274 4.5 25.4 1.0
CG A:MET250 4.7 27.4 1.0
CG1 A:VAL274 4.9 29.3 1.0
O A:PHE270 4.9 23.1 1.0
CD2 A:PHE270 4.9 21.9 1.0
C A:GLY271 4.9 22.9 1.0
C A:PHE270 4.9 22.9 1.0
O A:GLY271 4.9 24.6 1.0
CB A:LEU246 4.9 30.2 1.0

Reference:

G.Rescourio, A.Z.Gonzalez, S.Jabri, B.Belmontes, G.Moody, D.Whittington, X.Huang, S.Caenepeel, M.Cardozo, A.C.Cheng, D.Chow, H.Dou, A.Jones, R.C.Kelly, Y.Li, M.Lizarzaburu, M.C.Lo, R.Mallari, C.Meleza, Y.Rew, S.Simonovich, D.Sun, S.Turcotte, X.Yan, S.G.Wong, E.Yanez, M.Zancanella, J.Houze, J.C.Medina, P.E.Hughes, S.P.Brown. Discovery and in Vivo Evaluation of Macrocyclic Mcl-1 Inhibitors Featuring An Alpha-Hydroxy Phenylacetic Acid Pharmacophore or Bioisostere. J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31736296
DOI: 10.1021/ACS.JMEDCHEM.9B01310
Page generated: Sat Dec 12 14:05:42 2020

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