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Chlorine in PDB 4ia9: Crystal Structure of Human Wd Repeat Domain 5 in Complex with 2- Chloro-4-Fluoro-3-Methyl-N-[2-(4-Methylpiperazin-1-Yl)-5- Nitrophenyl]Benzamide

Protein crystallography data

The structure of Crystal Structure of Human Wd Repeat Domain 5 in Complex with 2- Chloro-4-Fluoro-3-Methyl-N-[2-(4-Methylpiperazin-1-Yl)-5- Nitrophenyl]Benzamide, PDB code: 4ia9 was solved by A.Dong, L.Dombrovski, Y.Bolshan, M.Getlik, W.Tempel, E.Kuznetsova, G.A.Wasney, T.Hajian, G.Poda, K.T.Nguyen, M.Schapira, P.J.Brown, R.Al-Awar, C.Bountra, C.H.Arrowsmith, A.M.Edwards, D.Smil, M.Vedadi, H.Wu, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 33.63 / 1.66
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 80.800, 86.029, 40.917, 90.00, 90.00, 90.00
R / Rfree (%) 17.7 / 21

Other elements in 4ia9:

The structure of Crystal Structure of Human Wd Repeat Domain 5 in Complex with 2- Chloro-4-Fluoro-3-Methyl-N-[2-(4-Methylpiperazin-1-Yl)-5- Nitrophenyl]Benzamide also contains other interesting chemical elements:

Fluorine (F) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Wd Repeat Domain 5 in Complex with 2- Chloro-4-Fluoro-3-Methyl-N-[2-(4-Methylpiperazin-1-Yl)-5- Nitrophenyl]Benzamide (pdb code 4ia9). 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 Crystal Structure of Human Wd Repeat Domain 5 in Complex with 2- Chloro-4-Fluoro-3-Methyl-N-[2-(4-Methylpiperazin-1-Yl)-5- Nitrophenyl]Benzamide, PDB code: 4ia9:

Chlorine binding site 1 out of 1 in 4ia9

Go back to Chlorine Binding Sites List in 4ia9
Chlorine binding site 1 out of 1 in the Crystal Structure of Human Wd Repeat Domain 5 in Complex with 2- Chloro-4-Fluoro-3-Methyl-N-[2-(4-Methylpiperazin-1-Yl)-5- Nitrophenyl]Benzamide


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 Human Wd Repeat Domain 5 in Complex with 2- Chloro-4-Fluoro-3-Methyl-N-[2-(4-Methylpiperazin-1-Yl)-5- Nitrophenyl]Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl401

b:23.6
occ:1.00
CLG A:IA9401 0.0 23.6 1.0
CAX A:IA9401 1.6 20.6 1.0
CAW A:IA9401 2.6 20.2 1.0
CAS A:IA9401 2.6 20.7 1.0
CAA A:IA9401 3.0 20.6 1.0
CAR A:IA9401 3.0 19.8 1.0
OAC A:IA9401 3.1 19.9 1.0
CD1 A:ILE305 3.3 16.6 1.0
O A:HOH703 3.6 28.2 1.0
CAJ A:IA9401 3.9 20.0 1.0
CAT A:IA9401 3.9 20.2 1.0
CD2 A:LEU321 4.0 15.7 1.0
CB A:SER49 4.0 13.1 1.0
NAQ A:IA9401 4.1 19.2 1.0
CA A:SER49 4.2 13.1 1.0
O A:HOH702 4.3 28.6 1.0
CAO A:IA9401 4.4 17.4 1.0
CG1 A:ILE305 4.4 16.2 1.0
CAH A:IA9401 4.4 20.0 1.0
CAM A:IA9401 4.6 17.0 1.0
CG2 A:ILE305 4.9 15.5 1.0
O A:HOH536 4.9 18.8 1.0
O A:HOH695 5.0 31.6 1.0
O A:VAL48 5.0 14.9 1.0

Reference:

Y.Bolshan, M.Getlik, E.Kuznetsova, G.A.Wasney, T.Hajian, G.Poda, K.T.Nguyen, H.Wu, L.Dombrovski, A.Dong, G.Senisterra, M.Schapira, C.H.Arrowsmith, P.J.Brown, R.Al-Awar, M.Vedadi, D.Smil. Synthesis, Optimization, and Evaluation of Novel Small Molecules As Antagonists of WDR5-Mll Interaction. Acs Med Chem Lett V. 4 353 2013.
ISSN: ISSN 1948-5875
PubMed: 24900672
DOI: 10.1021/ML300467N
Page generated: Sat Dec 12 10:45:05 2020

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